Benzyl­tri­methyl­ammonium di­hydrogen orthophosphate monohydrate

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.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.051
• wR factor = 0.143
• Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A
DIFF012_ALERT_1_A  _diffrn_reflns_av_R_equivalents is missing
            R factor for symmetry-equivalent intensities.
            The following tests will not be performed
            RINTA

Author Response: Rint cannot be determined because only a unique set of data have been collected.

Alert level B
PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............      24.97 Deg.
PLAT391_ALERT_3_B Deviating Methyl C91     H-C-H Bond Angle ......     120.00 Deg.

Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          N
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N1
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for          P
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C11    -C61           1.37 Ang.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C5     -   H5     ...       0.84 Ang.
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C91    -   H91C   ...       0.83 Ang.
PLAT390_ALERT_3_C Deviating Methyl C9      X-C-H Bond Angle ......     102.00 Deg.
PLAT390_ALERT_3_C Deviating Methyl C10     X-C-H Bond Angle ......     102.00 Deg.
PLAT390_ALERT_3_C Deviating Methyl C81     X-C-H Bond Angle ......     101.00 Deg.
PLAT390_ALERT_3_C Deviating Methyl C91     X-C-H Bond Angle ......     102.00 Deg.
PLAT391_ALERT_3_C Deviating Methyl C10     H-C-H Bond Angle ......     118.00 Deg.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C10 H16 N

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

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.

Crystal data

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) Å^3	Prism, colourless
Z = 8	0.48 × 0.40 × 0.28 mm

Data collection

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

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.051	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.143	H atoms treated by a mixture of independent and constrained refinement
S = 1.02	w = 1/[σ^2(Fo^2) + (0.1215P)^2 + 0.1493P] where P = (Fo^2 + 2Fc^2)/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 (Ų)

	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 (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
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)

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)

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···O11^i	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···O3^ii	0.79 (5)	2.08 (5)	2.860 (4)	171 (5)
O2—H2···O31	0.82	1.82	2.629 (3)	168
O4—H4···O11^iii	0.83	1.86	2.566 (3)	143
O21—H21···O3	0.82	1.77	2.582 (3)	170
O41—H41···O1^iv	0.82	1.79	2.579 (3)	159
C8—H8B···O21^iii	0.90 (4)	2.43 (5)	3.311 (5)	168 (4)
C4—H4A···O31^v	0.99 (4)	2.41 (5)	3.388 (4)	173 (4)
C8—H8C···O2^vi	0.95 (5)	2.53 (5)	3.467 (5)	169 (4)
C81—H81B···O3^ii	0.95 (5)	2.43 (4)	3.372 (5)	174 (4)
C71—H71B···O5^vii	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.