Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806019015/bx2005sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806019015/bx2005Vasup2.hkl |
CCDC reference: 610726
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.005 Å
- R factor = 0.050
- wR factor = 0.156
- Data-to-parameter ratio = 12.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.78 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.66 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C35 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT717_ALERT_1_C D...A Unknown or Inconsistent Label .......... CGA PLAT717_ALERT_1_C D...A Unknown or Inconsistent Label .......... CGA PLAT717_ALERT_1_C D...A Unknown or Inconsistent Label .......... CGB
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 0.778 Tmax scaled 0.774 Tmin scaled 0.713
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 1 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97, PLATON (Spek, 2003) and WinGX (Farrugia, 1999).
C20H19N3O3 | F(000) = 736 |
Mr = 349.38 | Dx = 1.309 Mg m−3 |
Monoclinic, P21/c | Cu Kα radiation, λ = 1.54178 Å |
Hall symbol: -P 2ybc | Cell parameters from 25 reflections |
a = 12.1771 (6) Å | θ = 20.8–42.6° |
b = 13.2172 (7) Å | µ = 0.73 mm−1 |
c = 11.0141 (8) Å | T = 298 K |
β = 90.785 (5)° | Prism, colourless |
V = 1772.52 (18) Å3 | 0.59 × 0.42 × 0.35 mm |
Z = 4 |
Enraf–Nonius TurboCAD4 diffractometer | Rint = 0.026 |
ω/2θ scans | θmax = 74.2°, θmin = 3.6° |
Absorption correction: ψ scan (North et al., 1968) | h = −15→15 |
Tmin = 0.917, Tmax = 0.996 | k = 0→16 |
3758 measured reflections | l = 0→13 |
3565 independent reflections | 3 standard reflections every 100 reflections |
1998 reflections with I > 2σ(I) | intensity decay: none |
Refinement on F2 | H atoms treated by a mixture of independent and constrained refinement |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0729P)2 + 0.2545P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.050 | (Δ/σ)max < 0.001 |
wR(F2) = 0.157 | Δρmax = 0.16 e Å−3 |
S = 1.02 | Δρmin = −0.18 e Å−3 |
3565 reflections | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
286 parameters | Extinction coefficient: 0.0110 (7) |
0 restraints |
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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) 6.5158 (0.0179) x + 7.9839 (0.0193) y - 6.5850 (0.0149) z = 5.2189 (0.0192) * -0.0253 (0.0021) N1 * 0.0058 (0.0017) C2 * 0.0163 (0.0020) N3 * -0.0286 (0.0023) C4 * 0.0319 (0.0024) C5 Rms deviation of fitted atoms = 0.0236 5.7407 (0.0108) x + 8.4482 (0.0097) y - 6.7629 (0.0077) z = 5.5499 (0.0087) Angle to previous plane (with approximate e.s.d.) = 4.28 (0.23) * 0.0092 (0.0017) C2 * -0.0159 (0.0015) N6 * 0.0110 (0.0016) C7 * 0.0005 (0.0016) C8 * -0.0074 (0.0016) C9 * 0.0026 (0.0016) N3 0.0777 (0.0033) O10 0.0231 (0.0031) O11 Rms deviation of fitted atoms = 0.0093 9.1592 (0.0072) x - 5.4469 (0.0156) y + 5.5495 (0.0127) z = 0.8939 (0.0162) Angle to previous plane (with approximate e.s.d.) = 77.22 (0.08) * 0.0228 (0.0021) C31 * 0.0154 (0.0025) C32 * -0.0051 (0.0026) C33 * -0.0145 (0.0032) C34 * -0.0071 (0.0030) C35 * 0.0171 (0.0028) C36 * -0.0284 (0.0017) C12 Rms deviation of fitted atoms = 0.0175 - 9.3650 (0.0098) x + 3.2108 (0.0110) y + 6.6270 (0.0115) z = 4.5533 (0.0089) Angle to previous plane (with approximate e.s.d.) = 68.00 (0.08) * 0.0077 (0.0022) C21 * 0.0006 (0.0022) C22 * -0.0096 (0.0027) C23 * 0.0022 (0.0026) C24 * 0.0056 (0.0025) C25 * 0.0019 (0.0024) C26 * -0.0084 (0.0017) O27 Rms deviation of fitted atoms = 0.0061 |
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. |
x | y | z | Uiso*/Ueq | ||
O10 | 0.22496 (14) | 0.65132 (13) | 0.17246 (16) | 0.0505 (5) | |
H101 | 0.196 (2) | 0.630 (2) | 0.101 (3) | 0.076* | |
O11 | 0.16583 (14) | 0.91218 (13) | 0.45621 (15) | 0.0511 (5) | |
O27 | −0.16996 (18) | 0.96309 (16) | −0.0210 (2) | 0.0834 (7) | |
N1 | −0.08488 (18) | 0.85608 (16) | 0.1653 (2) | 0.0598 (6) | |
N3 | 0.04357 (17) | 0.87367 (16) | 0.30736 (18) | 0.0500 (5) | |
N6 | 0.06596 (16) | 0.74216 (14) | 0.16482 (18) | 0.0456 (5) | |
C2 | 0.0107 (2) | 0.81814 (18) | 0.2091 (2) | 0.0461 (6) | |
C4 | −0.0335 (3) | 0.9548 (3) | 0.3362 (3) | 0.0692 (9) | |
H41 | 0.004 (3) | 1.017 (3) | 0.331 (3) | 0.104* | |
H42 | −0.066 (3) | 0.949 (3) | 0.414 (4) | 0.104* | |
C5 | −0.1181 (3) | 0.9465 (3) | 0.2333 (3) | 0.0736 (10) | |
H51 | −0.111 (3) | 1.010 (3) | 0.171 (3) | 0.11* | |
H52 | −0.192 (3) | 0.945 (3) | 0.261 (3) | 0.11* | |
C7 | 0.16371 (19) | 0.72412 (17) | 0.2213 (2) | 0.0410 (6) | |
C8 | 0.20456 (19) | 0.77530 (17) | 0.3214 (2) | 0.0425 (6) | |
C9 | 0.14144 (19) | 0.85504 (18) | 0.3686 (2) | 0.0434 (6) | |
C12 | 0.3195 (2) | 0.7568 (2) | 0.3715 (2) | 0.0487 (6) | |
H121 | 0.345 (2) | 0.684 (2) | 0.361 (3) | 0.073* | |
H122 | 0.325 (2) | 0.769 (2) | 0.462 (3) | 0.073* | |
C21 | −0.1544 (2) | 0.8069 (2) | 0.0791 (2) | 0.0492 (6) | |
C22 | −0.1806 (2) | 0.7069 (2) | 0.0894 (3) | 0.0610 (8) | |
H221 | −0.149 (3) | 0.670 (2) | 0.155 (3) | 0.091* | |
C23 | −0.2528 (3) | 0.6613 (3) | 0.0080 (3) | 0.0769 (10) | |
H231 | −0.270 (3) | 0.583 (3) | 0.020 (3) | 0.115* | |
C24 | −0.2987 (3) | 0.7185 (3) | −0.0828 (3) | 0.0819 (11) | |
H241 | −0.351 (3) | 0.688 (2) | −0.141 (3) | 0.097 (11)* | |
C25 | −0.2739 (3) | 0.8183 (3) | −0.0956 (3) | 0.0711 (9) | |
H251 | −0.306 (3) | 0.861 (3) | −0.163 (3) | 0.107* | |
C26 | −0.2007 (2) | 0.8644 (2) | −0.0150 (2) | 0.0558 (7) | |
C28 | −0.2313 (4) | 1.0289 (3) | −0.0978 (4) | 0.1092 (14) | |
H281 | −0.2102 | 1.0976 | −0.0817 | 0.164* | |
H282 | −0.3082 | 1.0207 | −0.0825 | 0.164* | |
H283 | −0.2169 | 1.0129 | −0.1811 | 0.164* | |
C31 | 0.4020 (2) | 0.82573 (19) | 0.3122 (2) | 0.0493 (6) | |
C32 | 0.4507 (2) | 0.7993 (3) | 0.2045 (3) | 0.0629 (8) | |
H321 | 0.442 (3) | 0.735 (3) | 0.175 (3) | 0.094* | |
C33 | 0.5218 (3) | 0.8642 (4) | 0.1473 (4) | 0.0878 (11) | |
H331 | 0.558 (4) | 0.838 (3) | 0.073 (4) | 0.132* | |
C34 | 0.5460 (3) | 0.9562 (4) | 0.1959 (5) | 0.0987 (14) | |
H341 | 0.591 (3) | 1.005 (3) | 0.155 (3) | 0.107 (13)* | |
C35 | 0.4984 (4) | 0.9838 (3) | 0.3029 (6) | 0.1029 (14) | |
H351 | 0.513 (4) | 1.045 (4) | 0.334 (4) | 0.154* | |
C36 | 0.4272 (3) | 0.9193 (2) | 0.3614 (4) | 0.0749 (9) | |
H361 | 0.390 (3) | 0.942 (3) | 0.436 (4) | 0.112* |
U11 | U22 | U33 | U12 | U13 | U23 | |
O10 | 0.0519 (10) | 0.0489 (10) | 0.0504 (10) | 0.0076 (8) | −0.0128 (8) | −0.0052 (8) |
O11 | 0.0602 (11) | 0.0521 (10) | 0.0409 (9) | −0.0042 (8) | −0.0099 (8) | −0.0041 (8) |
O27 | 0.0835 (15) | 0.0679 (14) | 0.0982 (17) | −0.0028 (12) | −0.0147 (13) | 0.0252 (13) |
N1 | 0.0529 (13) | 0.0513 (13) | 0.0745 (15) | 0.0117 (10) | −0.0258 (11) | −0.0141 (12) |
N3 | 0.0487 (12) | 0.0516 (13) | 0.0495 (12) | 0.0065 (10) | −0.0116 (9) | −0.0095 (10) |
N6 | 0.0461 (11) | 0.0422 (11) | 0.0481 (12) | 0.0038 (9) | −0.0138 (9) | −0.0021 (9) |
C2 | 0.0482 (14) | 0.0420 (13) | 0.0476 (14) | −0.0002 (11) | −0.0125 (11) | −0.0016 (11) |
C4 | 0.0555 (18) | 0.069 (2) | 0.083 (2) | 0.0140 (15) | −0.0191 (16) | −0.0263 (18) |
C5 | 0.0665 (19) | 0.0670 (19) | 0.086 (2) | 0.0209 (17) | −0.0263 (18) | −0.0255 (17) |
C7 | 0.0434 (13) | 0.0382 (13) | 0.0411 (13) | 0.0005 (10) | −0.0056 (10) | 0.0070 (10) |
C8 | 0.0446 (13) | 0.0413 (13) | 0.0414 (13) | −0.0007 (10) | −0.0091 (10) | 0.0057 (10) |
C9 | 0.0478 (13) | 0.0426 (13) | 0.0394 (12) | −0.0056 (11) | −0.0079 (10) | 0.0039 (11) |
C12 | 0.0510 (15) | 0.0512 (15) | 0.0436 (14) | 0.0050 (12) | −0.0149 (11) | 0.0037 (12) |
C21 | 0.0413 (13) | 0.0515 (14) | 0.0545 (15) | 0.0040 (11) | −0.0121 (11) | −0.0031 (12) |
C22 | 0.0603 (17) | 0.0504 (16) | 0.072 (2) | 0.0023 (13) | −0.0162 (15) | 0.0007 (14) |
C23 | 0.064 (2) | 0.0624 (19) | 0.104 (3) | −0.0069 (16) | −0.0154 (18) | −0.0180 (18) |
C24 | 0.0604 (19) | 0.091 (3) | 0.093 (3) | 0.0089 (18) | −0.0308 (18) | −0.030 (2) |
C25 | 0.0634 (19) | 0.091 (3) | 0.0579 (18) | 0.0180 (18) | −0.0206 (14) | −0.0019 (17) |
C26 | 0.0495 (15) | 0.0618 (17) | 0.0559 (16) | 0.0049 (13) | −0.0047 (12) | 0.0057 (14) |
C28 | 0.124 (3) | 0.099 (3) | 0.104 (3) | 0.022 (2) | 0.000 (3) | 0.056 (2) |
C31 | 0.0428 (13) | 0.0527 (15) | 0.0521 (15) | 0.0045 (11) | −0.0142 (11) | −0.0014 (12) |
C32 | 0.0532 (16) | 0.074 (2) | 0.0617 (18) | 0.0026 (15) | −0.0051 (14) | −0.0053 (16) |
C33 | 0.063 (2) | 0.122 (3) | 0.079 (2) | −0.002 (2) | 0.0053 (18) | 0.014 (2) |
C34 | 0.073 (3) | 0.094 (3) | 0.128 (4) | −0.018 (2) | 0.000 (3) | 0.033 (3) |
C35 | 0.088 (3) | 0.063 (2) | 0.158 (5) | −0.020 (2) | −0.007 (3) | −0.004 (3) |
C36 | 0.067 (2) | 0.0622 (19) | 0.095 (3) | −0.0066 (16) | −0.0072 (18) | −0.0162 (18) |
O10—C7 | 1.335 (3) | C21—C22 | 1.366 (4) |
O10—H101 | 0.91 (3) | C21—C26 | 1.397 (3) |
O11—C9 | 1.258 (3) | C22—C23 | 1.385 (4) |
O27—C26 | 1.359 (3) | C22—H221 | 0.94 (3) |
O27—C28 | 1.418 (4) | C23—C24 | 1.367 (5) |
N1—C2 | 1.350 (3) | C23—H231 | 1.06 (4) |
N1—C21 | 1.420 (3) | C24—C25 | 1.360 (5) |
N1—C5 | 1.470 (4) | C24—H241 | 0.98 (4) |
N3—C2 | 1.364 (3) | C25—C26 | 1.391 (4) |
N3—C9 | 1.384 (3) | C25—H251 | 1.00 (4) |
N3—C4 | 1.463 (4) | C28—H281 | 0.96 |
N6—C2 | 1.307 (3) | C28—H282 | 0.96 |
N6—C7 | 1.357 (3) | C28—H283 | 0.96 |
C4—C5 | 1.525 (4) | C31—C32 | 1.379 (4) |
C4—H41 | 0.94 (4) | C31—C36 | 1.383 (4) |
C4—H42 | 0.95 (4) | C32—C33 | 1.377 (5) |
C5—H51 | 1.09 (4) | C32—H321 | 0.92 (3) |
C5—H52 | 0.95 (4) | C33—C34 | 1.360 (6) |
C7—C8 | 1.381 (3) | C33—H331 | 0.99 (4) |
C8—C9 | 1.408 (3) | C34—C35 | 1.370 (6) |
C8—C12 | 1.517 (3) | C34—H341 | 0.96 (4) |
C12—C31 | 1.511 (4) | C35—C36 | 1.382 (6) |
C12—H121 | 1.02 (3) | C35—H351 | 0.90 (5) |
C12—H122 | 1.02 (3) | C36—H361 | 0.99 (4) |
C7—O10—H101 | 111.4 (19) | C26—C21—N1 | 118.5 (2) |
C26—O27—C28 | 118.3 (3) | C21—C22—C23 | 121.0 (3) |
C2—N1—C21 | 124.9 (2) | C21—C22—H221 | 118 (2) |
C2—N1—C5 | 111.2 (2) | C23—C22—H221 | 121 (2) |
C21—N1—C5 | 123.1 (2) | C24—C23—C22 | 118.9 (3) |
C2—N3—C9 | 122.2 (2) | C24—C23—H231 | 123 (2) |
C2—N3—C4 | 112.6 (2) | C22—C23—H231 | 118 (2) |
C9—N3—C4 | 125.1 (2) | C25—C24—C23 | 121.6 (3) |
C2—N6—C7 | 114.7 (2) | C25—C24—H241 | 118 (2) |
N6—C2—N1 | 126.7 (2) | C23—C24—H241 | 120 (2) |
N6—C2—N3 | 124.2 (2) | C24—C25—C26 | 119.9 (3) |
N1—C2—N3 | 109.0 (2) | C24—C25—H251 | 123 (2) |
N3—C4—C5 | 102.4 (2) | C26—C25—H251 | 118 (2) |
N3—C4—H41 | 108 (2) | O27—C26—C25 | 124.3 (3) |
C5—C4—H41 | 110 (2) | O27—C26—C21 | 116.7 (2) |
N3—C4—H42 | 115 (2) | C25—C26—C21 | 119.0 (3) |
C5—C4—H42 | 112 (2) | O27—C28—H281 | 109.5 |
H41—C4—H42 | 109 (3) | O27—C28—H282 | 109.5 |
N1—C5—C4 | 104.5 (2) | H281—C28—H282 | 109.5 |
N1—C5—H51 | 106 (2) | O27—C28—H283 | 109.5 |
C4—C5—H51 | 111 (2) | H281—C28—H283 | 109.5 |
N1—C5—H52 | 114 (2) | H282—C28—H283 | 109.5 |
C4—C5—H52 | 113 (2) | C32—C31—C36 | 117.9 (3) |
H51—C5—H52 | 108 (3) | C32—C31—C12 | 121.0 (2) |
O10—C7—N6 | 115.7 (2) | C36—C31—C12 | 121.0 (3) |
O10—C7—C8 | 118.5 (2) | C33—C32—C31 | 121.1 (3) |
N6—C7—C8 | 125.7 (2) | C33—C32—H321 | 119 (2) |
C7—C8—C9 | 118.0 (2) | C31—C32—H321 | 119 (2) |
C7—C8—C12 | 122.1 (2) | C34—C33—C32 | 120.8 (4) |
C9—C8—C12 | 119.5 (2) | C34—C33—H331 | 123 (2) |
O11—C9—N3 | 117.4 (2) | C32—C33—H331 | 116 (3) |
O11—C9—C8 | 127.5 (2) | C33—C34—C35 | 119.0 (4) |
N3—C9—C8 | 115.1 (2) | C33—C34—H341 | 122 (2) |
C31—C12—C8 | 111.2 (2) | C35—C34—H341 | 118 (2) |
C31—C12—H121 | 108.2 (17) | C34—C35—C36 | 120.8 (4) |
C8—C12—H121 | 113.1 (16) | C34—C35—H351 | 119 (3) |
C31—C12—H122 | 107.0 (16) | C36—C35—H351 | 120 (3) |
C8—C12—H122 | 112.3 (17) | C35—C36—C31 | 120.5 (4) |
H121—C12—H122 | 105 (2) | C35—C36—H361 | 120 (2) |
C22—C21—C26 | 119.7 (2) | C31—C36—H361 | 119 (2) |
C22—C21—N1 | 121.7 (2) | ||
C7—N6—C2—N1 | 175.4 (3) | C7—C8—C12—C31 | 89.5 (3) |
C7—N6—C2—N3 | −2.8 (4) | C9—C8—C12—C31 | −82.9 (3) |
C21—N1—C2—N6 | 14.3 (5) | C2—N1—C21—C22 | 45.6 (4) |
C5—N1—C2—N6 | −175.6 (3) | C5—N1—C21—C22 | −123.3 (3) |
C21—N1—C2—N3 | −167.2 (2) | C2—N1—C21—C26 | −137.4 (3) |
C5—N1—C2—N3 | 2.9 (3) | C5—N1—C21—C26 | 53.7 (4) |
C9—N3—C2—N6 | 1.2 (4) | C26—C21—C22—C23 | −0.1 (5) |
C4—N3—C2—N6 | 179.4 (3) | N1—C21—C22—C23 | 176.8 (3) |
C9—N3—C2—N1 | −177.3 (2) | C21—C22—C23—C24 | −0.7 (5) |
C4—N3—C2—N1 | 0.8 (3) | C22—C23—C24—C25 | 0.9 (5) |
C2—N3—C4—C5 | −3.9 (4) | C23—C24—C25—C26 | −0.2 (5) |
C9—N3—C4—C5 | 174.2 (3) | C28—O27—C26—C25 | 13.1 (4) |
C2—N1—C5—C4 | −5.2 (4) | C28—O27—C26—C21 | −166.9 (3) |
C21—N1—C5—C4 | 165.0 (3) | C24—C25—C26—O27 | 179.3 (3) |
N3—C4—C5—N1 | 5.2 (4) | C24—C25—C26—C21 | −0.6 (5) |
C2—N6—C7—O10 | −175.6 (2) | C22—C21—C26—O27 | −179.2 (3) |
C2—N6—C7—C8 | 3.1 (3) | N1—C21—C26—O27 | 3.8 (4) |
O10—C7—C8—C9 | 177.1 (2) | C22—C21—C26—C25 | 0.8 (4) |
N6—C7—C8—C9 | −1.6 (4) | N1—C21—C26—C25 | −176.2 (3) |
O10—C7—C8—C12 | 4.6 (3) | C8—C12—C31—C32 | −86.2 (3) |
N6—C7—C8—C12 | −174.1 (2) | C8—C12—C31—C36 | 90.8 (3) |
C2—N3—C9—O11 | 178.1 (2) | C36—C31—C32—C33 | −0.4 (4) |
C4—N3—C9—O11 | 0.2 (4) | C12—C31—C32—C33 | 176.7 (3) |
C2—N3—C9—C8 | 0.5 (3) | C31—C32—C33—C34 | 0.2 (5) |
C4—N3—C9—C8 | −177.5 (3) | C32—C33—C34—C35 | −0.2 (6) |
C7—C8—C9—O11 | −177.7 (2) | C33—C34—C35—C36 | 0.4 (7) |
C12—C8—C9—O11 | −5.0 (4) | C34—C35—C36—C31 | −0.6 (6) |
C7—C8—C9—N3 | −0.3 (3) | C32—C31—C36—C35 | 0.6 (5) |
C12—C8—C9—N3 | 172.4 (2) | C12—C31—C36—C35 | −176.6 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
C5—H51···O27 | 1.09 (4) | 2.31 (3) | 2.871 (4) | 110 (3) |
O10—H101···O11i | 0.90 (3) | 1.72 (3) | 2.617 (2) | 169 (2) |
C24—H241···CgAii | 0.98 (4) | 2.63 (3) | 3.584 (4) | 165 (3) |
C28—H283···CgAiii | 0.96 | 2.98 | 3.562 (5) | 120 |
C33—H331···CgBiv | 0.99 (4) | 2.94 (5) | 3.747 (4) | 139 (3) |
Symmetry codes: (i) x, −y+3/2, z−1/2; (ii) x−1, −y+3/2, z−1/2; (iii) −x, −y+1, −z+1; (iv) x+1, y, z. |