(Acetyl­acetonato)carbon­yl(dicyclo­hexyl­phenyl­phosphine)rhodium(I)

In the title complex, [Rh(acac)(CO)(PCy₂Ph)] (acac = acetyl­acetonate, Cy = cyclo­hexyl) or [Rh(C₅H₇O₂)(CO)(C₁₈H₂₇P)], the Rh atom is coordinated by one P [Rh—P = 2.2424 (9) Å], two O [Rh—O = 2.0783 (17) and 2.0411 (18) Å] and one C [Rh—C = 1.797 (3) Å] atoms in a slightly distorted square-planar geometry. The bite angle O—Rh—O is 88.20 (6)° and the calculated effective cone angle (θ_E) for the dicyclo­hexyl­phenyl phosphine is 163°.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.027
• wR factor = 0.070
• Data-to-parameter ratio = 18.5

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O1     -   C1      ..       5.65 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Rh1    -   C1      ..       9.21 su

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

   0 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
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT-Plus (Bruker, 2004); data reduction: SAINT-Plus and XPREP (Bruker 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: WingGX (Farrugia, 1999).

(I)

Crystal data

[Rh(C5H7O2)(CO)(C18H27P)]	F(000) = 1048
Mr = 504.39	Dx = 1.427 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: -P 2yn	Cell parameters from 8309 reflections
a = 10.076 (5) Å	θ = 2.3–27.8°
b = 12.990 (5) Å	µ = 0.82 mm^−1
c = 17.937 (5) Å	T = 100 K
β = 90.576 (5)°	Block, yellow
V = 2347.6 (16) Å^3	0.18 × 0.09 × 0.05 mm
Z = 4

Data collection

Bruker X8 ApexII 4K Kappa CCD diffractometer	4885 independent reflections
Radiation source: sealed tube	4185 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
Detector resolution: 512 pixels mm^-1	θmax = 26.8°, θmin = 2.3°
ω and φ scans	h = −12→9
Absorption correction: multi-scan SADABS (Bruker, 2004)	k = −16→16
Tmin = 0.867, Tmax = 0.960	l = −22→22
25476 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.027	w = 1/[σ^2(Fo^2) + (0.0352P)^2 + 1.34P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.070	(Δ/σ)max = 0.001
S = 1.05	Δρmax = 0.47 e Å^−3
4885 reflections	Δρmin = −0.32 e Å^−3
264 parameters

Special details

Experimental. The intensity data was collected on a Bruker X8 Apex II 4 K Kappa CCD diffractometer using an exposure time of 50 s/frame. A total of 1140 frames were collected with a frame width of 0.5° covering up to θ = 26.75° with 98.0% completeness accomplized.

Spectroscopic data: 31P{H} NMR (CDCl3, 121.495 MHz, p.p.m.): 59.0 [d, 1 J(Rh—P) = 168.3 Hz]; IR υ(CO): 1948.8 cm-1; (CH2Cl2) υ(CO): 1967 cm-1.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
O2	0.49949 (15)	0.23405 (12)	0.13351 (9)	0.0214 (4)
O3	0.61229 (16)	0.03617 (12)	0.16570 (10)	0.0224 (4)
P1	0.35364 (6)	−0.07205 (4)	0.17822 (3)	0.01426 (12)
C1	0.2522 (2)	0.12701 (16)	0.14093 (13)	0.0189 (5)
O1	0.14309 (17)	0.15199 (12)	0.13361 (10)	0.0249 (4)
C4	0.7199 (2)	0.08768 (18)	0.15987 (13)	0.0205 (5)
C2	0.6219 (2)	0.25809 (18)	0.13172 (13)	0.0217 (5)
C3	0.7288 (2)	0.19193 (18)	0.14477 (14)	0.0230 (5)
H3	0.8152	0.221	0.1431	0.028*
C6	0.8438 (2)	0.0236 (2)	0.16960 (16)	0.0288 (6)
H6A	0.8354	−0.0199	0.2139	0.043*
H6B	0.9208	0.0691	0.1757	0.043*
H6C	0.8558	−0.0199	0.1255	0.043*
C5	0.6497 (3)	0.36890 (19)	0.11327 (18)	0.0346 (7)
H5A	0.6672	0.3754	0.0598	0.052*
H5B	0.7274	0.3924	0.1418	0.052*
H5C	0.5726	0.4111	0.1262	0.052*
C21	0.3354 (2)	−0.09157 (16)	0.27883 (12)	0.0154 (4)
H21	0.309	−0.1648	0.2874	0.018*
C11	0.2004 (2)	−0.12091 (17)	0.13625 (13)	0.0192 (5)
C31	0.4788 (2)	−0.16689 (17)	0.14924 (13)	0.0194 (5)
H31	0.5626	−0.1437	0.1744	0.023*
C25	0.4533 (3)	−0.0877 (2)	0.40337 (14)	0.0303 (6)
H25A	0.4312	−0.1606	0.4136	0.036*
H25B	0.5386	−0.0719	0.4287	0.036*
C26	0.4681 (2)	−0.07229 (19)	0.31951 (13)	0.0233 (5)
H26A	0.536	−0.1203	0.3004	0.028*
H26B	0.4983	−0.0011	0.3095	0.028*
C22	0.2270 (2)	−0.02194 (18)	0.31045 (13)	0.0209 (5)
H22A	0.249	0.0509	0.3001	0.025*
H22B	0.1413	−0.0377	0.2855	0.025*
C24	0.3456 (3)	−0.0190 (2)	0.43430 (14)	0.0297 (6)
H24A	0.3718	0.054	0.4285	0.036*
H24B	0.3353	−0.033	0.4882	0.036*
C23	0.2136 (3)	−0.03732 (19)	0.39425 (14)	0.0263 (6)
H23A	0.1828	−0.1083	0.4043	0.032*
H23B	0.1463	0.011	0.4137	0.032*
C12	0.1731 (3)	−0.09600 (19)	0.06139 (14)	0.0243 (5)
H12	0.2296	−0.0502	0.0353	0.029*
C15	0.0136 (2)	−0.24004 (19)	0.13409 (16)	0.0284 (6)
H15	−0.0443	−0.2855	0.1596	0.034*
C16	0.1244 (3)	−0.19728 (19)	0.17105 (15)	0.0277 (6)
H16	0.1478	−0.2202	0.2197	0.033*
C13	0.0625 (3)	−0.1388 (2)	0.02539 (15)	0.0305 (6)
H13	0.0372	−0.1155	−0.0229	0.037*
C14	−0.0101 (3)	−0.2150 (2)	0.05986 (16)	0.0372 (7)
H14	−0.077	−0.2507	0.0325	0.045*
C36	0.4602 (3)	−0.27514 (18)	0.17540 (14)	0.0264 (6)
H36A	0.3777	−0.3033	0.153	0.032*
H36B	0.4499	−0.2752	0.2302	0.032*
C32	0.5089 (2)	−0.16135 (18)	0.06703 (13)	0.0219 (5)
H32A	0.4294	−0.1825	0.038	0.026*
H32B	0.53	−0.0893	0.0535	0.026*
C35	0.5748 (3)	−0.34339 (19)	0.15522 (14)	0.0270 (6)
H35A	0.6531	−0.324	0.1859	0.032*
H35B	0.552	−0.4156	0.1673	0.032*
C33	0.6229 (3)	−0.2291 (2)	0.04708 (14)	0.0302 (6)
H33A	0.6312	−0.2304	−0.0079	0.036*
H33B	0.7055	−0.1989	0.0679	0.036*
C34	0.6103 (3)	−0.3365 (2)	0.07444 (16)	0.0323 (6)
H34A	0.6954	−0.3728	0.0666	0.039*
H34B	0.5413	−0.3723	0.0445	0.039*
Rh1	0.422356 (17)	0.088020 (12)	0.152148 (10)	0.01528 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O2	0.0186 (9)	0.0179 (8)	0.0277 (9)	−0.0024 (6)	−0.0004 (7)	0.0023 (7)
O3	0.0155 (9)	0.0203 (8)	0.0314 (10)	−0.0009 (6)	0.0006 (7)	0.0029 (7)
P1	0.0157 (3)	0.0139 (3)	0.0132 (3)	−0.0009 (2)	0.0003 (2)	0.0002 (2)
C1	0.0255 (15)	0.0132 (10)	0.0180 (12)	−0.0034 (9)	0.0019 (10)	0.0000 (9)
O1	0.0189 (10)	0.0214 (8)	0.0344 (10)	0.0015 (7)	−0.0013 (8)	0.0009 (7)
C4	0.0178 (13)	0.0249 (12)	0.0187 (12)	−0.0021 (9)	−0.0005 (9)	−0.0018 (9)
C2	0.0235 (14)	0.0195 (11)	0.0222 (12)	−0.0045 (9)	0.0002 (10)	−0.0007 (9)
C3	0.0172 (13)	0.0250 (12)	0.0267 (13)	−0.0065 (9)	0.0014 (10)	−0.0019 (10)
C6	0.0196 (14)	0.0283 (13)	0.0384 (16)	0.0009 (10)	−0.0029 (11)	0.0022 (11)
C5	0.0249 (15)	0.0219 (12)	0.057 (2)	−0.0075 (11)	−0.0014 (13)	0.0052 (12)
C21	0.0184 (12)	0.0149 (10)	0.0129 (11)	−0.0011 (8)	0.0008 (9)	0.0005 (8)
C11	0.0196 (13)	0.0187 (11)	0.0192 (12)	−0.0022 (9)	−0.0039 (10)	−0.0021 (9)
C31	0.0196 (13)	0.0196 (11)	0.0192 (12)	0.0037 (9)	0.0054 (9)	0.0001 (9)
C25	0.0344 (16)	0.0393 (15)	0.0172 (12)	−0.0077 (12)	−0.0072 (11)	0.0009 (11)
C26	0.0207 (14)	0.0312 (13)	0.0181 (12)	−0.0012 (10)	−0.0017 (10)	−0.0012 (10)
C22	0.0231 (13)	0.0212 (11)	0.0185 (12)	0.0009 (9)	0.0040 (10)	−0.0017 (9)
C24	0.0415 (17)	0.0336 (13)	0.0138 (12)	−0.0160 (12)	0.0032 (11)	−0.0035 (10)
C23	0.0330 (15)	0.0267 (12)	0.0193 (13)	−0.0060 (10)	0.0091 (11)	−0.0027 (10)
C12	0.0232 (14)	0.0303 (13)	0.0192 (12)	−0.0002 (10)	−0.0004 (10)	−0.0009 (10)
C15	0.0188 (13)	0.0235 (12)	0.0430 (16)	−0.0020 (10)	0.0002 (11)	−0.0060 (11)
C16	0.0253 (15)	0.0300 (13)	0.0279 (14)	−0.0056 (10)	−0.0027 (11)	0.0036 (11)
C13	0.0330 (16)	0.0363 (14)	0.0222 (14)	0.0047 (12)	−0.0069 (11)	−0.0079 (11)
C14	0.0229 (15)	0.0484 (17)	0.0399 (17)	−0.0031 (12)	−0.0106 (12)	−0.0138 (14)
C36	0.0347 (15)	0.0221 (12)	0.0225 (13)	0.0071 (10)	0.0080 (11)	0.0037 (10)
C32	0.0224 (13)	0.0247 (12)	0.0188 (12)	−0.0006 (10)	0.0043 (10)	0.0001 (10)
C35	0.0332 (15)	0.0227 (12)	0.0253 (13)	0.0070 (10)	0.0060 (11)	0.0000 (10)
C33	0.0358 (16)	0.0360 (14)	0.0190 (13)	0.0058 (11)	0.0104 (11)	−0.0002 (11)
C34	0.0305 (16)	0.0342 (14)	0.0324 (15)	0.0106 (12)	0.0101 (12)	−0.0016 (12)
Rh1	0.01490 (11)	0.01427 (9)	0.01668 (10)	−0.00133 (6)	0.00040 (7)	0.00161 (7)

Geometric parameters (Å, º)

O2—C2	1.273 (3)	C26—H26A	0.99
O2—Rh1	2.0783 (17)	C26—H26B	0.99
O3—C4	1.279 (3)	C22—C23	1.524 (3)
O3—Rh1	2.0411 (18)	C22—H22A	0.99
P1—C11	1.825 (2)	C22—H22B	0.99
P1—C21	1.833 (2)	C24—C23	1.524 (4)
P1—C31	1.842 (2)	C24—H24A	0.99
P1—Rh1	2.2424 (9)	C24—H24B	0.99
C1—O1	1.152 (3)	C23—H23A	0.99
C1—Rh1	1.797 (3)	C23—H23B	0.99
C4—O3	1.279 (3)	C12—C13	1.398 (4)
C4—C3	1.384 (3)	C12—H12	0.95
C4—C6	1.509 (3)	C15—C14	1.389 (4)
C2—C3	1.396 (3)	C15—C16	1.407 (3)
C2—C5	1.504 (3)	C15—H15	0.95
C3—H3	0.95	C16—H16	0.95
C6—H6A	0.98	C13—C14	1.381 (4)
C6—H6B	0.98	C13—H13	0.95
C6—H6C	0.98	C14—H14	0.95
C5—H5A	0.98	C36—C35	1.503 (3)
C5—H5B	0.98	C36—H36A	0.99
C5—H5C	0.98	C36—H36B	0.99
C21—C22	1.532 (3)	C32—C33	1.493 (3)
C21—C26	1.537 (3)	C32—H32A	0.99
C21—H21	1	C32—H32B	0.99
C11—C16	1.404 (3)	C35—C34	1.498 (4)
C11—C12	1.406 (3)	C35—H35A	0.99
C31—C36	1.495 (3)	C35—H35B	0.99
C31—C32	1.510 (3)	C33—C34	1.485 (4)
C31—H31	1	C33—H33A	0.99
C25—C24	1.514 (4)	C33—H33B	0.99
C25—C26	1.526 (3)	C34—H34A	0.99
C25—H25A	0.99	C34—H34B	0.99
C25—H25B	0.99	Rh1—O3	2.0411 (18)
C2—O2—Rh1	126.30 (15)	C25—C24—H24A	109.4
C4—O3—Rh1	127.74 (15)	C23—C24—H24A	109.4
C11—P1—C21	105.38 (11)	C25—C24—H24B	109.4
C11—P1—C31	103.28 (11)	C23—C24—H24B	109.4
C21—P1—C31	105.13 (10)	H24A—C24—H24B	108
C11—P1—Rh1	119.88 (8)	C22—C23—C24	111.0 (2)
C21—P1—Rh1	111.58 (7)	C22—C23—H23A	109.4
C31—P1—Rh1	110.35 (8)	C24—C23—H23A	109.4
O1—C1—Rh1	179.9 (2)	C22—C23—H23B	109.4
O3—C4—C3	125.8 (2)	C24—C23—H23B	109.4
O3—C4—C3	125.8 (2)	H23A—C23—H23B	108
O3—C4—C6	113.8 (2)	C13—C12—C11	119.8 (2)
O3—C4—C6	113.8 (2)	C13—C12—H12	120.1
C3—C4—C6	120.5 (2)	C11—C12—H12	120.1
O2—C2—C3	126.2 (2)	C14—C15—C16	119.2 (2)
O2—C2—C5	115.0 (2)	C14—C15—H15	120.4
C3—C2—C5	118.7 (2)	C16—C15—H15	120.4
C4—C3—C2	125.7 (2)	C11—C16—C15	120.2 (2)
C4—C3—H3	117.1	C11—C16—H16	119.9
C2—C3—H3	117.1	C15—C16—H16	119.9
C4—C6—H6A	109.5	C14—C13—C12	120.1 (3)
C4—C6—H6B	109.5	C14—C13—H13	119.9
H6A—C6—H6B	109.5	C12—C13—H13	119.9
C4—C6—H6C	109.5	C13—C14—C15	120.7 (2)
H6A—C6—H6C	109.5	C13—C14—H14	119.7
H6B—C6—H6C	109.5	C15—C14—H14	119.7
C2—C5—H5A	109.5	C31—C36—C35	112.4 (2)
C2—C5—H5B	109.5	C31—C36—H36A	109.1
H5A—C5—H5B	109.5	C35—C36—H36A	109.1
C2—C5—H5C	109.5	C31—C36—H36B	109.1
H5A—C5—H5C	109.5	C35—C36—H36B	109.1
H5B—C5—H5C	109.5	H36A—C36—H36B	107.9
C22—C21—C26	110.38 (19)	C33—C32—C31	111.6 (2)
C22—C21—P1	111.20 (15)	C33—C32—H32A	109.3
C26—C21—P1	110.45 (16)	C31—C32—H32A	109.3
C22—C21—H21	108.2	C33—C32—H32B	109.3
C26—C21—H21	108.2	C31—C32—H32B	109.3
P1—C21—H21	108.2	H32A—C32—H32B	108
C16—C11—C12	119.0 (2)	C34—C35—C36	112.9 (2)
C16—C11—P1	121.72 (18)	C34—C35—H35A	109
C12—C11—P1	118.09 (18)	C36—C35—H35A	109
C36—C31—C32	112.24 (19)	C34—C35—H35B	109
C36—C31—P1	116.90 (17)	C36—C35—H35B	109
C32—C31—P1	112.87 (16)	H35A—C35—H35B	107.8
C36—C31—H31	104.4	C34—C33—C32	114.0 (2)
C32—C31—H31	104.4	C34—C33—H33A	108.8
P1—C31—H31	104.4	C32—C33—H33A	108.8
C24—C25—C26	111.2 (2)	C34—C33—H33B	108.8
C24—C25—H25A	109.4	C32—C33—H33B	108.8
C26—C25—H25A	109.4	H33A—C33—H33B	107.7
C24—C25—H25B	109.4	C33—C34—C35	113.4 (2)
C26—C25—H25B	109.4	C33—C34—H34A	108.9
H25A—C25—H25B	108	C35—C34—H34A	108.9
C25—C26—C21	110.7 (2)	C33—C34—H34B	108.9
C25—C26—H26A	109.5	C35—C34—H34B	108.9
C21—C26—H26A	109.5	H34A—C34—H34B	107.7
C25—C26—H26B	109.5	C1—Rh1—O3	177.06 (8)
C21—C26—H26B	109.5	C1—Rh1—O3	177.06 (8)
H26A—C26—H26B	108.1	O3—Rh1—O3	0.00 (12)
C23—C22—C21	111.01 (19)	C1—Rh1—O2	94.74 (8)
C23—C22—H22A	109.4	O3—Rh1—O2	88.20 (7)
C21—C22—H22A	109.4	O3—Rh1—O2	88.20 (7)
C23—C22—H22B	109.4	C1—Rh1—P1	89.34 (7)
C21—C22—H22B	109.4	O3—Rh1—P1	87.72 (5)
H22A—C22—H22B	108	O3—Rh1—P1	87.72 (5)
C25—C24—C23	111.2 (2)	O2—Rh1—P1	175.32 (5)
Rh1—O3—C4—O3	0E1 (5)	C21—C22—C23—C24	56.2 (3)
O3—O3—C4—C3	0.00 (6)	C25—C24—C23—C22	−56.2 (3)
Rh1—O3—C4—C3	1.8 (4)	C16—C11—C12—C13	7.0 (4)
O3—O3—C4—C6	0.00 (3)	P1—C11—C12—C13	174.73 (19)
Rh1—O3—C4—C6	−176.99 (16)	C12—C11—C16—C15	−6.8 (4)
Rh1—O2—C2—C3	−2.7 (3)	P1—C11—C16—C15	−174.10 (19)
Rh1—O2—C2—C5	177.07 (17)	C14—C15—C16—C11	7.7 (4)
O3—C4—C3—C2	−1.5 (4)	C11—C12—C13—C14	−8.1 (4)
O3—C4—C3—C2	−1.5 (4)	C12—C13—C14—C15	9.1 (4)
C6—C4—C3—C2	177.3 (2)	C16—C15—C14—C13	−8.8 (4)
O2—C2—C3—C4	2.0 (4)	C32—C31—C36—C35	53.1 (3)
C5—C2—C3—C4	−177.7 (3)	P1—C31—C36—C35	−174.14 (18)
C11—P1—C21—C22	−67.68 (18)	C36—C31—C32—C33	−52.8 (3)
C31—P1—C21—C22	−176.41 (16)	P1—C31—C32—C33	172.49 (18)
Rh1—P1—C21—C22	63.97 (16)	C31—C36—C35—C34	−50.7 (3)
C11—P1—C21—C26	169.41 (15)	C31—C32—C33—C34	50.9 (3)
C31—P1—C21—C26	60.68 (17)	C32—C33—C34—C35	−49.1 (3)
Rh1—P1—C21—C26	−58.94 (16)	C36—C35—C34—C33	48.4 (3)
C21—P1—C11—C16	−26.3 (2)	C4—O3—Rh1—O3	0.0 (7)
C31—P1—C11—C16	83.8 (2)	O3—O3—Rh1—O2	0.00 (4)
Rh1—P1—C11—C16	−153.01 (18)	C4—O3—Rh1—O2	−1.81 (19)
C21—P1—C11—C12	166.33 (18)	O3—O3—Rh1—P1	0.00 (4)
C31—P1—C11—C12	−83.6 (2)	C4—O3—Rh1—P1	−179.50 (19)
Rh1—P1—C11—C12	39.6 (2)	C2—O2—Rh1—C1	−177.73 (19)
C11—P1—C31—C36	−61.8 (2)	C2—O2—Rh1—O3	2.18 (18)
C21—P1—C31—C36	48.4 (2)	C2—O2—Rh1—O3	2.18 (18)
Rh1—P1—C31—C36	168.85 (17)	C11—P1—Rh1—C1	30.81 (12)
C11—P1—C31—C32	70.59 (19)	C21—P1—Rh1—C1	−92.99 (11)
C21—P1—C31—C32	−179.16 (17)	C31—P1—Rh1—C1	150.52 (11)
Rh1—P1—C31—C32	−58.72 (18)	C11—P1—Rh1—O3	−148.98 (10)
C24—C25—C26—C21	−56.5 (3)	C21—P1—Rh1—O3	87.22 (9)
C22—C21—C26—C25	56.2 (2)	C31—P1—Rh1—O3	−29.27 (10)
P1—C21—C26—C25	179.60 (16)	C11—P1—Rh1—O3	−148.98 (10)
C26—C21—C22—C23	−56.2 (2)	C21—P1—Rh1—O3	87.22 (9)
P1—C21—C22—C23	−179.19 (16)	C31—P1—Rh1—O3	−29.27 (10)
C26—C25—C24—C23	56.4 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C31—H31···O3	1	2.4	2.974 (3)	116
C33—H33A···O2^i	0.99	2.6	3.455 (3)	145

Symmetry code: (i) −x+1, −y, −z.