organic compounds
The title compound, C10H16N+·H2PO4-·H2O, crystallizes in the centrosymmetric space group P21/c with two independent molecules in the asymmetric unit. Therefore, nonlinear optical properties are absent. The crystal packing is governed by hydrogen bonds, so that the phosphate anions are linked head-to-tail, forming chains running parallel to the a direction. These chains in turn are interconnected by hydrogen bonds to water molecules, forming hydrogen-bonded molecular layers stacked parallel to the ab plane.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805008755/hg6146sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805008755/hg6146Isup2.hkl |
CCDC reference: 270442
Computing details top
Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: SET4 (de Boer & Duissenberg, 1984) and CELDIM (Retting, 1989); data reduction: XRAY76 System (Stewart et al., 1976); program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: PLATON (Spek, 1994); software used to prepare material for publication: PARST (Nardelli, 1995) and PARSTCIF (Nardelli, 1991).
benzyltrimethylammonium dihydrogen orthophosphate monohydrate. top
Crystal data top
C10H16N+·H2O4P−·H2O | F(000) = 1136 |
Mr = 265.24 | Dx = 1.310 Mg m−3 Dm = 1.30 Mg m−3 Dm measured by flotation in bromobenzene and acetone |
Monoclinic, P21/c | Melting point: 513 K |
Hall symbol: -P 2ybc | Mo Kα radiation, λ = 0.71069 Å |
a = 8.295 (2) Å | Cell parameters from 25 reflections |
b = 13.178 (7) Å | θ = 7–12° |
c = 24.714 (4) Å | µ = 0.21 mm−1 |
β = 95.412 (1)° | T = 293 K |
V = 2689.5 (16) Å3 | Prism, colourless |
Z = 8 | 0.48 × 0.40 × 0.28 mm |
Data collection top
Enraf–Nonius CAD-4 diffractometer | θmax = 25.0°, θmin = 2.3° |
Radiation source: fine-focus sealed tube | h = −9→9 |
Graphite monochromator | k = 0→15 |
ω–2θ scans | l = 0→29 |
4723 measured reflections | 3 standard reflections every 60 min min |
4723 independent reflections | intensity decay: none |
3482 reflections with I > 2σ(I) |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.051 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.143 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.1215P)2 + 0.1493P] where P = (Fo2 + 2Fc2)/3 |
4723 reflections | (Δ/σ)max = 0.010 |
419 parameters | Δρmax = 0.49 e Å−3 |
0 restraints | Δρmin = −0.58 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
P | 0.75386 (8) | 0.29073 (5) | 0.20125 (3) | 0.0386 (2) | |
O1 | 0.8774 (2) | 0.2381 (2) | 0.17123 (9) | 0.0522 (6) | |
O2 | 0.6574 (3) | 0.3648 (2) | 0.16130 (11) | 0.0716 (8) | |
H2 | 0.576 | 0.384 | 0.175 | 0.107* | |
O3 | 0.6365 (3) | 0.2244 (2) | 0.22679 (11) | 0.0618 (7) | |
O4 | 0.8403 (3) | 0.3552 (2) | 0.24832 (11) | 0.0747 (8) | |
H4 | 0.917 | 0.386 | 0.237 | 0.112* | |
O5 | 0.9447 (3) | 0.0303 (2) | 0.16204 (10) | 0.0572 (6) | |
H5A | 0.913 (5) | 0.087 (4) | 0.166 (2) | 0.086* | |
H5B | 0.917 (5) | −0.000 (3) | 0.190 (2) | 0.086* | |
N | 1.1262 (3) | 0.1384 (2) | 0.35280 (9) | 0.0357 (5) | |
C1 | 1.1153 (3) | 0.0777 (2) | 0.44941 (12) | 0.0440 (7) | |
C2 | 1.0529 (4) | 0.1478 (3) | 0.48362 (14) | 0.0574 (8) | |
H2A | 0.964 (5) | 0.193 (3) | 0.469 (1) | 0.069* | |
C3 | 1.1153 (5) | 0.1568 (3) | 0.53693 (15) | 0.0692 (10) | |
H3 | 1.062 (5) | 0.202 (3) | 0.560 (2) | 0.083* | |
C4 | 1.2421 (5) | 0.0960 (4) | 0.5577 (2) | 0.0733 (12) | |
H4A | 1.286 (5) | 0.095 (3) | 0.596 (2) | 0.088* | |
C5 | 1.3009 (5) | 0.0248 (4) | 0.5240 (2) | 0.0723 (11) | |
H5 | 1.373 (6) | −0.016 (3) | 0.536 (2) | 0.087* | |
C6 | 1.2395 (4) | 0.0155 (3) | 0.47102 (15) | 0.0576 (8) | |
H6 | 1.274 (4) | −0.035 (3) | 0.447 (2) | 0.069* | |
C7 | 1.0491 (4) | 0.0668 (3) | 0.39139 (12) | 0.0453 (7) | |
H7A | 0.939 (4) | 0.081 (2) | 0.386 (1) | 0.054* | |
H7B | 1.068 (4) | −0.000 (2) | 0.376 (1) | 0.054* | |
C8 | 1.3052 (4) | 0.1243 (3) | 0.3571 (2) | 0.0563 (8) | |
H8A | 1.344 (5) | 0.141 (3) | 0.393 (2) | 0.084* | |
H8B | 1.337 (5) | 0.167 (3) | 0.332 (2) | 0.084* | |
H8C | 1.330 (5) | 0.055 (4) | 0.351 (2) | 0.084* | |
C9 | 1.0605 (5) | 0.1136 (3) | 0.29586 (13) | 0.0559 (8) | |
H9A | 0.947 (6) | 0.113 (3) | 0.293 (2) | 0.084* | |
H9B | 1.099 (5) | 0.045 (3) | 0.292 (2) | 0.084* | |
H9C | 1.108 (5) | 0.164 (3) | 0.271 (2) | 0.084* | |
C10 | 1.0875 (6) | 0.2463 (3) | 0.3635 (2) | 0.0647 (10) | |
H10A | 1.134 (5) | 0.268 (3) | 0.395 (2) | 0.097* | |
H10B | 0.980 (6) | 0.245 (3) | 0.361 (2) | 0.097* | |
H10C | 1.140 (5) | 0.287 (4) | 0.337 (2) | 0.097* | |
P1 | 0.26412 (8) | 0.35757 (5) | 0.21825 (3) | 0.0368 (2) | |
O11 | 0.1389 (2) | 0.4067 (2) | 0.24915 (8) | 0.0469 (5) | |
O21 | 0.3682 (3) | 0.2881 (2) | 0.25974 (10) | 0.0600 (6) | |
H21 | 0.448 | 0.268 | 0.246 | 0.090* | |
O31 | 0.3765 (2) | 0.42490 (14) | 0.19095 (8) | 0.0449 (5) | |
O41 | 0.1802 (3) | 0.2843 (2) | 0.17414 (10) | 0.0637 (7) | |
H41 | 0.087 | 0.273 | 0.181 | 0.096* | |
O51 | 0.3287 (3) | 0.6333 (2) | 0.16771 (11) | 0.0592 (6) | |
H51A | 0.339 (5) | 0.576 (4) | 0.175 (2) | 0.089* | |
H51B | 0.341 (6) | 0.652 (4) | 0.198 (2) | 0.089* | |
N1 | 0.6108 (3) | 0.5095 (2) | 0.35822 (9) | 0.0411 (5) | |
C11 | 0.7100 (4) | 0.3804 (2) | 0.43114 (13) | 0.0486 (7) | |
C21 | 0.6091 (6) | 0.3026 (3) | 0.4415 (2) | 0.0756 (11) | |
H21A | 0.534 (5) | 0.282 (3) | 0.407 (2) | 0.091* | |
C31 | 0.6022 (8) | 0.2657 (4) | 0.4935 (2) | 0.099 (2) | |
H31 | 0.540 (6) | 0.209 (4) | 0.499 (2) | 0.119* | |
C41 | 0.6994 (7) | 0.3047 (4) | 0.5351 (2) | 0.0885 (15) | |
H41A | 0.688 (6) | 0.274 (3) | 0.572 (2) | 0.106* | |
C51 | 0.8014 (7) | 0.3806 (5) | 0.5262 (2) | 0.0931 (15) | |
H51 | 0.864 (6) | 0.412 (4) | 0.555 (2) | 0.112* | |
C61 | 0.8084 (5) | 0.4182 (4) | 0.4737 (2) | 0.0744 (11) | |
H61 | 0.882 (5) | 0.472 (3) | 0.467 (2) | 0.089* | |
C71 | 0.7179 (4) | 0.4185 (2) | 0.37425 (13) | 0.0479 (7) | |
H71A | 0.674 (4) | 0.367 (3) | 0.346 (1) | 0.058* | |
H71B | 0.823 (4) | 0.436 (2) | 0.364 (1) | 0.058* | |
C81 | 0.6315 (5) | 0.5344 (3) | 0.29987 (14) | 0.0603 (9) | |
H81A | 0.748 (5) | 0.547 (3) | 0.297 (2) | 0.090* | |
H81B | 0.562 (5) | 0.591 (3) | 0.294 (2) | 0.090* | |
H81C | 0.592 (5) | 0.474 (3) | 0.280 (2) | 0.090* | |
C91 | 0.4369 (4) | 0.4884 (4) | 0.3634 (2) | 0.0760 (12) | |
H91A | 0.420 (6) | 0.466 (4) | 0.399 (2) | 0.114* | |
H91B | 0.418 (6) | 0.424 (4) | 0.341 (2) | 0.114* | |
H91C | 0.386 (7) | 0.538 (4) | 0.350 (2) | 0.114* | |
C101 | 0.6625 (6) | 0.5996 (3) | 0.3922 (2) | 0.0673 (10) | |
H10D | 0.786 (6) | 0.611 (3) | 0.385 (2) | 0.101* | |
H10E | 0.640 (6) | 0.581 (3) | 0.431 (2) | 0.101* | |
H10F | 0.604 (6) | 0.653 (4) | 0.380 (2) | 0.101* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
P | 0.0291 (4) | 0.0397 (4) | 0.0473 (4) | −0.0002 (3) | 0.0062 (3) | 0.0002 (3) |
O1 | 0.0370 (10) | 0.0573 (13) | 0.0628 (14) | −0.0001 (9) | 0.0067 (10) | −0.0185 (10) |
O2 | 0.0524 (14) | 0.087 (2) | 0.080 (2) | 0.0231 (12) | 0.0272 (12) | 0.0410 (14) |
O3 | 0.0400 (11) | 0.0547 (13) | 0.093 (2) | 0.0048 (9) | 0.0172 (11) | 0.0270 (12) |
O4 | 0.0407 (12) | 0.098 (2) | 0.088 (2) | −0.0096 (12) | 0.0180 (12) | −0.050 (2) |
O5 | 0.0555 (14) | 0.0585 (14) | 0.0597 (15) | 0.0088 (11) | 0.0164 (11) | 0.0038 (12) |
N | 0.0360 (11) | 0.0382 (12) | 0.0332 (12) | −0.0023 (9) | 0.0045 (9) | −0.0010 (9) |
C1 | 0.0386 (14) | 0.054 (2) | 0.040 (2) | −0.0081 (13) | 0.0055 (12) | 0.0090 (13) |
C2 | 0.056 (2) | 0.072 (2) | 0.045 (2) | 0.005 (2) | 0.0123 (15) | 0.005 (2) |
C3 | 0.079 (3) | 0.084 (3) | 0.046 (2) | −0.006 (2) | 0.015 (2) | −0.004 (2) |
C4 | 0.067 (2) | 0.112 (3) | 0.039 (2) | −0.022 (2) | −0.002 (2) | 0.017 (2) |
C5 | 0.056 (2) | 0.098 (3) | 0.062 (2) | 0.004 (2) | −0.002 (2) | 0.031 (2) |
C6 | 0.051 (2) | 0.066 (2) | 0.057 (2) | 0.002 (2) | 0.0074 (15) | 0.013 (2) |
C7 | 0.039 (2) | 0.053 (2) | 0.044 (2) | −0.0088 (13) | 0.0056 (12) | 0.0048 (14) |
C8 | 0.038 (2) | 0.067 (2) | 0.065 (2) | −0.004 (2) | 0.0097 (15) | 0.015 (2) |
C9 | 0.056 (2) | 0.078 (2) | 0.034 (2) | −0.012 (2) | 0.0030 (14) | −0.003 (2) |
C10 | 0.094 (3) | 0.046 (2) | 0.055 (2) | 0.013 (2) | 0.015 (2) | 0.004 (2) |
P1 | 0.0304 (4) | 0.0389 (4) | 0.0417 (4) | 0.0008 (3) | 0.0071 (3) | 0.0000 (3) |
O11 | 0.0347 (10) | 0.0527 (12) | 0.0541 (12) | 0.0007 (9) | 0.0089 (9) | −0.0126 (10) |
O21 | 0.0431 (12) | 0.0706 (15) | 0.0692 (15) | 0.0141 (10) | 0.0205 (10) | 0.0339 (12) |
O31 | 0.0369 (10) | 0.0454 (11) | 0.0532 (12) | 0.0011 (8) | 0.0088 (9) | 0.0118 (9) |
O41 | 0.0403 (12) | 0.075 (2) | 0.079 (2) | −0.0133 (11) | 0.0222 (11) | −0.0353 (13) |
O51 | 0.0544 (13) | 0.0596 (14) | 0.063 (2) | −0.0019 (12) | 0.0041 (12) | 0.0058 (12) |
N1 | 0.0347 (12) | 0.0443 (13) | 0.0451 (13) | 0.0054 (10) | 0.0070 (10) | 0.0021 (10) |
C11 | 0.050 (2) | 0.046 (2) | 0.051 (2) | 0.0078 (13) | 0.0109 (14) | 0.0014 (14) |
C21 | 0.108 (3) | 0.055 (2) | 0.064 (2) | −0.019 (2) | 0.010 (2) | 0.011 (2) |
C31 | 0.131 (4) | 0.067 (3) | 0.104 (4) | −0.004 (3) | 0.042 (3) | 0.030 (3) |
C41 | 0.122 (4) | 0.092 (3) | 0.055 (3) | 0.037 (3) | 0.029 (3) | 0.021 (2) |
C51 | 0.100 (4) | 0.121 (4) | 0.055 (3) | 0.015 (3) | −0.011 (2) | 0.009 (3) |
C61 | 0.064 (2) | 0.095 (3) | 0.061 (2) | −0.005 (2) | −0.010 (2) | 0.012 (2) |
C71 | 0.044 (2) | 0.048 (2) | 0.053 (2) | 0.0108 (14) | 0.0136 (14) | 0.0045 (14) |
C81 | 0.072 (2) | 0.064 (2) | 0.045 (2) | 0.018 (2) | 0.009 (2) | 0.010 (2) |
C91 | 0.033 (2) | 0.098 (3) | 0.098 (3) | 0.000 (2) | 0.009 (2) | 0.006 (3) |
C101 | 0.093 (3) | 0.046 (2) | 0.064 (2) | −0.005 (2) | 0.012 (2) | −0.006 (2) |
Geometric parameters (Å, º) top
P—O1 | 1.492 (2) | P1—O31 | 1.494 (2) |
P—O3 | 1.492 (2) | P1—O11 | 1.494 (2) |
P—O2 | 1.556 (2) | P1—O41 | 1.569 (2) |
P—O4 | 1.560 (2) | P1—O21 | 1.571 (2) |
O2—H2 | 0.82 | O21—H21 | 0.82 |
O4—H4 | 0.83 | O41—H41 | 0.82 |
O5—H5A | 0.80 (5) | O51—H51A | 0.79 (5) |
O5—H5B | 0.86 (5) | O51—H51B | 0.79 (5) |
N—C10 | 1.488 (4) | N1—C101 | 1.493 (4) |
N—C8 | 1.490 (4) | N1—C91 | 1.487 (4) |
N—C9 | 1.497 (4) | N1—C81 | 1.504 (4) |
N—C7 | 1.524 (4) | N1—C71 | 1.522 (4) |
C1—C6 | 1.384 (4) | C11—C21 | 1.362 (5) |
C1—C2 | 1.385 (5) | C11—C61 | 1.364 (5) |
C1—C7 | 1.493 (4) | C11—C71 | 1.500 (4) |
C2—C3 | 1.374 (5) | C21—C31 | 1.379 (6) |
C2—H2A | 0.99 (4) | C21—H21A | 1.04 (5) |
C3—C4 | 1.382 (6) | C31—C41 | 1.348 (8) |
C3—H3 | 0.96 (4) | C31—H31 | 0.92 (6) |
C4—C5 | 1.373 (6) | C41—C51 | 1.341 (7) |
C4—H4A | 0.99 (4) | C41—H41A | 1.01 (5) |
C5—C6 | 1.366 (5) | C51—C61 | 1.395 (6) |
C5—H5 | 0.84 (4) | C51—H51 | 0.93 (5) |
C6—H6 | 0.95 (4) | C61—H61 | 0.96 (4) |
C7—H7A | 0.93 (3) | C71—H71A | 1.02 (4) |
C7—H7B | 0.98 (3) | C71—H71B | 0.96 (4) |
C8—H8A | 0.93 (5) | C81—H81A | 1.00 (4) |
C8—H8B | 0.90 (4) | C81—H81B | 0.95 (5) |
C8—H8C | 0.95 (5) | C81—H81C | 0.97 (5) |
C9—H9A | 0.94 (4) | C91—H91A | 0.95 (5) |
C9—H9B | 0.96 (4) | C91—H91B | 1.01 (5) |
C9—H9C | 1.01 (4) | C91—H91C | 0.83 (6) |
C10—H10A | 0.89 (5) | C101—H10D | 1.06 (5) |
C10—H10B | 0.89 (5) | C101—H10E | 1.04 (5) |
C10—H10C | 0.99 (5) | C101—H10F | 0.89 (5) |
O1—P—O3 | 116.4 (1) | O31—P1—O11 | 117.9 (1) |
O1—P—O2 | 108.2 (1) | O31—P1—O41 | 107.8 (1) |
O3—P—O2 | 108.6 (1) | O11—P1—O41 | 109.7 (1) |
O1—P—O4 | 109.6 (1) | O31—P1—O21 | 108.2 (1) |
O3—P—O4 | 106.0 (2) | O11—P1—O21 | 106.5 (1) |
O2—P—O4 | 107.7 (2) | O41—P1—O21 | 106.0 (2) |
P—O2—H2 | 109.00 | P1—O21—H21 | 110.00 |
P—O4—H4 | 109.00 | P1—O41—H41 | 109.00 |
H5A—O5—H5B | 103 (4) | H51A—O51—H51B | 95 (5) |
C10—N—C8 | 109.6 (3) | C101—N1—C91 | 109.3 (3) |
C10—N—C9 | 108.1 (3) | C101—N1—C81 | 108.2 (3) |
C8—N—C9 | 108.2 (3) | C91—N1—C81 | 108.8 (3) |
C10—N—C7 | 111.7 (3) | C101—N1—C71 | 110.5 (3) |
C8—N—C7 | 110.7 (2) | C91—N1—C71 | 112.2 (3) |
C9—N—C7 | 108.4 (2) | C81—N1—C71 | 107.7 (2) |
C6—C1—C2 | 117.8 (3) | C21—C11—C61 | 117.6 (3) |
C6—C1—C7 | 120.4 (3) | C21—C11—C71 | 120.7 (3) |
C2—C1—C7 | 121.7 (3) | C61—C11—C71 | 121.6 (3) |
C3—C2—C1 | 121.0 (3) | C11—C21—C31 | 121.4 (5) |
C3—C2—H2A | 120 (2) | C11—C21—H21A | 112 (2) |
C1—C2—H2A | 119 (2) | C31—C21—H21A | 126 (2) |
C4—C3—C2 | 120.6 (4) | C41—C31—C21 | 120.1 (5) |
C4—C3—H3 | 121 (3) | C41—C31—H31 | 120 (4) |
C2—C3—H3 | 118 (3) | C21—C31—H31 | 120 (4) |
C3—C4—C5 | 118.3 (4) | C31—C41—C51 | 120.1 (4) |
C3—C4—H4A | 124 (3) | C31—C41—H41A | 116 (3) |
C5—C4—H4A | 117 (3) | C51—C41—H41A | 124 (3) |
C6—C5—C4 | 121.3 (4) | C41—C51—C61 | 120.0 (5) |
C6—C5—H5 | 118 (3) | C41—C51—H51 | 122 (3) |
C4—C5—H5 | 121 (3) | C61—C51—H51 | 118 (3) |
C5—C6—C1 | 120.9 (4) | C11—C61—C51 | 120.8 (4) |
C5—C6—H6 | 123 (2) | C11—C61—H61 | 119 (3) |
C1—C6—H6 | 116 (2) | C51—C61—H61 | 120 (3) |
C1—C7—N | 113.8 (2) | C11—C71—N1 | 115.6 (2) |
C1—C7—H7A | 113 (2) | C11—C71—H71A | 112.2 (19) |
N—C7—H7A | 104 (2) | N1—C71—H71A | 100.5 (19) |
C1—C7—H7B | 113.4 (19) | C11—C71—H71B | 116 (2) |
N—C7—H7B | 103.3 (19) | N1—C71—H71B | 106 (2) |
H7A—C7—H7B | 108 (3) | H71A—C71—H71B | 105 (3) |
N—C8—H8A | 107 (3) | N1—C81—H81A | 108 (3) |
N—C8—H8B | 103 (3) | N1—C81—H81B | 102 (3) |
H8A—C8—H8B | 114 (4) | H81A—C81—H81B | 116 (4) |
N—C8—H8C | 110 (3) | N1—C81—H81C | 105 (3) |
H8A—C8—H8C | 108 (4) | H81A—C81—H81C | 112 (4) |
H8B—C8—H8C | 114 (4) | H81B—C81—H81C | 113 (4) |
N—C9—H9A | 110 (3) | N1—C91—H91A | 112 (3) |
N—C9—H9B | 102 (3) | N1—C91—H91B | 102 (3) |
H9A—C9—H9B | 109 (4) | H91A—C91—H91B | 103 (4) |
N—C9—H9C | 107 (2) | N1—C91—H91C | 106 (4) |
H9A—C9—H9C | 114 (3) | H91A—C91—H91C | 119 (5) |
H9B—C9—H9C | 113 (3) | H91B—C91—H91C | 114 (5) |
N—C10—H10A | 113 (3) | N1—C101—H10D | 104 (3) |
N—C10—H10B | 102 (3) | N1—C101—H10E | 106 (3) |
H10A—C10—H10B | 115 (4) | H10D—C101—H10E | 117 (4) |
N—C10—H10C | 106 (3) | N1—C101—H10F | 109 (3) |
H10A—C10—H10C | 104 (4) | H10D—C101—H10F | 110 (4) |
H10B—C10—H10C | 118 (4) | H10E—C101—H10F | 111 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5A···O1 | 0.80 (5) | 2.02 (5) | 2.807 (3) | 168 (5) |
O5—H5B···O11i | 0.86 (5) | 2.03 (5) | 2.870 (3) | 170 (4) |
O51—H51A···O31 | 0.79 (5) | 2.05 (5) | 2.826 (4) | 177 (5) |
O51—H51B···O3ii | 0.79 (5) | 2.08 (5) | 2.860 (4) | 171 (5) |
O2—H2···O31 | 0.82 | 1.82 | 2.629 (3) | 168 |
O4—H4···O11iii | 0.83 | 1.86 | 2.566 (3) | 143 |
O21—H21···O3 | 0.82 | 1.77 | 2.582 (3) | 170 |
O41—H41···O1iv | 0.82 | 1.79 | 2.579 (3) | 159 |
C8—H8B···O21iii | 0.90 (4) | 2.43 (5) | 3.311 (5) | 168 (4) |
C4—H4A···O31v | 0.99 (4) | 2.41 (5) | 3.388 (4) | 173 (4) |
C8—H8C···O2vi | 0.95 (5) | 2.53 (5) | 3.467 (5) | 169 (4) |
C81—H81B···O3ii | 0.95 (5) | 2.43 (4) | 3.372 (5) | 174 (4) |
C71—H71B···O5vii | 0.96 (4) | 2.43 (3) | 3.359 (4) | 162 (3) |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x+1, y+1/2, −z+1/2; (iii) x+1, y, z; (iv) x−1, y, z; (v) x+1, −y+1/2, z+1/2; (vi) −x+2, y−1/2, −z+1/2; (vii) −x+2, y+1/2, −z+1/2. |