N,N′-[1,4-Phenyl­enebis(imino­carbon­yl)]bis­(L-phenyl­alanine) tetra­hydro­furan disolvate

The title compound, C₂₆H₂₆N₄O₆·2C₄H₈O, representing a bis-urea with terminal phenyl­alanine units, crystallized with two tetra­hydro­furan (THF) mol­ecules. The main mol­ecule is located on a crystallographic twofold axis, while the solvent mol­ecule is disordered over two positions, with occupancies of 0.571 (15) and 0.429 (15). The host mol­ecules are linked by N—H...O=C hydrogen bonds and C—H...O contacts with R₂¹(6) and R₂¹(7) ring motifs. The THF mol­ecules enclosed in the crystal are connected to the bis-urea compound via O—H...O and C—H...O inter­actions.

Key indicators

Structure: I

• Single-crystal X-ray study
• T = 153 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.040
• wR factor = 0.107
• Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax < 18) ........       6.90 Note
PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.7 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2       --C13      .        5.8 s.u.
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00415 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         12 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          2 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0100 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0100 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used     0.0100 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  2  )       7.42 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  3  )       5.58 Check
PLAT398_ALERT_2_G Deviating  C-O-C   Angle From 120 for O4B      .      107.1 Degree
PLAT480_ALERT_4_G Long H...A H-Bond Reported H8       ..O2       .       2.70 Ang.
PLAT480_ALERT_4_G Long H...A H-Bond Reported H14B     ..O3       .       2.78 Ang.
PLAT717_ALERT_1_G D...A   Unknown or Inconsistent Label ..........  <I>CG</I> Check
PLAT717_ALERT_1_G D...A   Unknown or Inconsistent Label ..........  <I>CG</I> Check
PLAT717_ALERT_1_G D...A   Unknown or Inconsistent Label ..........  <I>CG</I> Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         95 Note
PLAT899_ALERT_4_G SHELXL2018 is Deprecated and Succeeded by SHELXL     2019/3 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          1 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File          3 Note
PLAT967_ALERT_5_G Note: Two-Theta Cutoff Value in Embedded .res ..       54.0 Degree
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  26 ALERT level G = General information/check it is not something unexpected

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

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Computing details

Data collection: X-AREA (Stoe & Cie, 2009); cell refinement: X-AREA (Stoe & Cie, 2009); data reduction: X-RED (Stoe & Cie, 2009); program(s) used to solve structure: SHELXT2018 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b); molecular graphics: XP (Sheldrick, 2008); software used to prepare material for publication: WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and shelXle (Hübschle et al., 2011).

N,N'-[1,4-Phenylenebis(iminocarbonyl)]bis(L-phenylalanine) tetrahydrofuran disolvate

Crystal data

C26H26N4O6·2C4H8O	Dx = 1.296 Mg m^−3
Mr = 634.71	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I41	Cell parameters from 1266 reflections
a = 13.632 (4) Å	θ = 3.1–26.7°
c = 17.507 (6) Å	µ = 0.09 mm^−1
V = 3253 (2) Å^3	T = 153 K
Z = 4	Chunk, colourless
F(000) = 1352	0.10 × 0.05 × 0.04 mm

Data collection

STOE IPDS 2T diffractometer	3269 reflections with I > 2σ(I)
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus	Rint = 0.028
Plane graphite monochromator	θmax = 27.0°, θmin = 3.0°
Detector resolution: 6.67 pixels mm^-1	h = −17→17
rotation method scans	k = −17→17
25670 measured reflections	l = −22→22
3554 independent reflections

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.040	Hydrogen site location: mixed
wR(F^2) = 0.107	H atoms treated by a mixture of independent and constrained refinement
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0557P)^2 + 2.0532P] where P = (Fo^2 + 2Fc^2)/3
3554 reflections	(Δ/σ)max = 0.002
266 parameters	Δρmax = 0.31 e Å^−3
95 restraints	Δρmin = −0.20 e Å^−3

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
N1	0.38152 (16)	0.16933 (16)	0.54757 (12)	0.0285 (4)
H1N	0.376 (2)	0.194 (2)	0.504 (2)	0.030 (8)*
N2	0.27971 (16)	0.29428 (15)	0.58122 (12)	0.0278 (4)
H2N	0.285 (2)	0.310 (2)	0.533 (2)	0.034 (8)*
O1	0.31329 (14)	0.17368 (13)	0.66808 (10)	0.0302 (4)
O2	0.11068 (16)	0.19008 (15)	0.57508 (14)	0.0445 (5)
O3	0.02642 (16)	0.30373 (19)	0.63921 (15)	0.0529 (6)
H3O	−0.023 (4)	0.263 (4)	0.627 (5)	0.14 (3)*
C1	0.3225 (2)	0.5393 (2)	0.54681 (18)	0.0389 (6)
H1	0.302627	0.524528	0.496096	0.047*
C2	0.4061 (2)	0.5960 (2)	0.55894 (19)	0.0460 (7)
H2A	0.442763	0.619510	0.516591	0.055*
C3	0.4360 (2)	0.6185 (2)	0.6331 (2)	0.0497 (8)
H3	0.493013	0.657049	0.641531	0.060*
C4	0.3818 (3)	0.5840 (2)	0.69431 (19)	0.0466 (7)
H4	0.401726	0.599088	0.744967	0.056*
C5	0.2986 (2)	0.5276 (2)	0.68217 (16)	0.0380 (6)
H5	0.262005	0.504595	0.724742	0.046*
C6	0.26774 (19)	0.50397 (18)	0.60822 (16)	0.0313 (5)
C7	0.17887 (19)	0.44008 (19)	0.59624 (15)	0.0327 (6)
H7A	0.161232	0.440197	0.541378	0.039*
H7B	0.122863	0.467660	0.625126	0.039*
C8	0.19711 (18)	0.33349 (18)	0.62249 (14)	0.0283 (5)
H8	0.213017	0.333795	0.678256	0.034*
C9	0.32327 (17)	0.20934 (17)	0.60329 (13)	0.0252 (5)
C10	0.43982 (17)	0.08384 (17)	0.55283 (14)	0.0250 (5)
C11	0.47052 (18)	0.04159 (18)	0.62133 (14)	0.0275 (5)
H11	0.450935	0.069967	0.668486	0.033*
C12	0.4700 (2)	0.0413 (2)	0.48385 (14)	0.0341 (6)
H12	0.449394	0.068988	0.436734	0.041*
C13	0.1072 (2)	0.2663 (2)	0.60914 (15)	0.0370 (6)
O4A	0.6924 (5)	0.1252 (4)	0.3577 (7)	0.048 (2)	0.571 (15)
C14A	0.5578 (8)	0.2254 (9)	0.3317 (12)	0.062 (5)	0.571 (15)
H14A	0.519420	0.224367	0.379670	0.074*	0.571 (15)
H14B	0.515206	0.247603	0.289262	0.074*	0.571 (15)
C15A	0.6031 (10)	0.1256 (10)	0.3148 (10)	0.046 (4)	0.571 (15)
H15A	0.559079	0.071968	0.331644	0.055*	0.571 (15)
H15B	0.616352	0.118003	0.259558	0.055*	0.571 (15)
C16A	0.7185 (6)	0.2206 (5)	0.3801 (6)	0.057 (2)	0.571 (15)
H16A	0.787187	0.234862	0.365513	0.068*	0.571 (15)
H16B	0.711966	0.228135	0.436102	0.068*	0.571 (15)
C17A	0.6488 (4)	0.2893 (4)	0.3391 (4)	0.0483 (19)	0.571 (15)
H17A	0.674677	0.308654	0.288402	0.058*	0.571 (15)
H17B	0.635496	0.348937	0.369627	0.058*	0.571 (15)
O4B	0.6865 (10)	0.1184 (7)	0.3439 (12)	0.081 (5)	0.429 (15)
C14B	0.5595 (10)	0.2278 (11)	0.3178 (12)	0.043 (4)	0.429 (15)
H14C	0.491571	0.225648	0.337787	0.052*	0.429 (15)
H14D	0.560401	0.268410	0.270882	0.052*	0.429 (15)
C15B	0.5969 (15)	0.1248 (10)	0.3012 (13)	0.046 (4)	0.429 (15)
H15C	0.549184	0.074772	0.318503	0.056*	0.429 (15)
H15D	0.609168	0.115831	0.245904	0.056*	0.429 (15)
C16B	0.7256 (7)	0.2178 (7)	0.3503 (8)	0.053 (3)	0.429 (15)
H16C	0.748952	0.243547	0.300663	0.064*	0.429 (15)
H16D	0.778608	0.222487	0.388781	0.064*	0.429 (15)
C17B	0.6294 (8)	0.2691 (10)	0.3774 (10)	0.088 (4)	0.429 (15)
H17C	0.610777	0.249281	0.429818	0.105*	0.429 (15)
H17D	0.634210	0.341453	0.374449	0.105*	0.429 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0345 (11)	0.0309 (10)	0.0202 (9)	0.0040 (9)	0.0040 (8)	0.0030 (8)
N2	0.0338 (11)	0.0261 (10)	0.0235 (10)	0.0025 (8)	0.0050 (8)	0.0009 (8)
O1	0.0355 (10)	0.0342 (9)	0.0209 (8)	0.0044 (7)	0.0033 (7)	0.0026 (7)
O2	0.0431 (11)	0.0363 (11)	0.0540 (13)	−0.0057 (8)	−0.0076 (10)	−0.0039 (9)
O3	0.0357 (11)	0.0657 (15)	0.0574 (14)	−0.0110 (10)	0.0096 (10)	−0.0175 (12)
C1	0.0424 (15)	0.0388 (14)	0.0355 (13)	0.0037 (12)	0.0062 (12)	−0.0026 (12)
C2	0.0465 (17)	0.0469 (17)	0.0445 (17)	−0.0021 (13)	0.0145 (14)	−0.0026 (13)
C3	0.0425 (16)	0.0437 (17)	0.063 (2)	−0.0089 (13)	0.0042 (15)	−0.0104 (15)
C4	0.0492 (18)	0.0451 (17)	0.0454 (16)	−0.0092 (14)	−0.0022 (13)	−0.0104 (13)
C5	0.0451 (16)	0.0353 (14)	0.0337 (14)	−0.0013 (12)	0.0016 (12)	−0.0016 (11)
C6	0.0337 (13)	0.0249 (11)	0.0353 (13)	0.0066 (10)	0.0010 (10)	−0.0003 (10)
C7	0.0294 (12)	0.0328 (13)	0.0360 (14)	0.0061 (10)	−0.0019 (10)	0.0012 (11)
C8	0.0277 (11)	0.0333 (12)	0.0240 (11)	0.0004 (10)	0.0008 (9)	0.0005 (9)
C9	0.0268 (11)	0.0263 (11)	0.0224 (11)	−0.0041 (9)	0.0001 (9)	−0.0019 (9)
C10	0.0250 (11)	0.0284 (11)	0.0218 (10)	−0.0018 (9)	0.0011 (9)	0.0006 (9)
C11	0.0309 (11)	0.0306 (12)	0.0210 (11)	0.0013 (10)	0.0007 (9)	−0.0018 (9)
C12	0.0396 (14)	0.0427 (15)	0.0199 (11)	0.0115 (12)	0.0000 (10)	0.0012 (10)
C13	0.0344 (13)	0.0479 (16)	0.0289 (13)	−0.0011 (12)	0.0001 (11)	0.0060 (11)
O4A	0.038 (3)	0.034 (3)	0.072 (5)	−0.003 (2)	−0.021 (3)	−0.001 (2)
C14A	0.048 (6)	0.054 (7)	0.083 (9)	0.003 (5)	−0.003 (5)	−0.012 (5)
C15A	0.037 (5)	0.059 (7)	0.043 (5)	−0.006 (4)	−0.002 (3)	−0.015 (4)
C16A	0.057 (3)	0.055 (3)	0.059 (3)	0.003 (2)	−0.009 (2)	−0.002 (2)
C17A	0.049 (3)	0.038 (2)	0.058 (3)	0.0014 (19)	0.006 (2)	0.000 (2)
O4B	0.113 (10)	0.064 (6)	0.065 (6)	0.058 (6)	−0.020 (5)	−0.008 (5)
C14B	0.040 (7)	0.047 (7)	0.042 (5)	0.024 (5)	−0.003 (4)	−0.003 (4)
C15B	0.056 (8)	0.025 (6)	0.058 (9)	0.009 (5)	0.011 (5)	0.010 (5)
C16B	0.052 (3)	0.053 (3)	0.055 (4)	0.001 (2)	−0.007 (3)	−0.003 (3)
C17B	0.088 (5)	0.087 (5)	0.089 (5)	0.009 (3)	−0.004 (3)	−0.004 (3)

Geometric parameters (Å, º)

N1—C9	1.371 (3)	C11—H11	0.9500
N1—C10	1.413 (3)	C12—C12^i	1.390 (5)
N1—H1N	0.84 (4)	C12—H12	0.9500
N2—C9	1.357 (3)	O4A—C16A	1.405 (8)
N2—C8	1.441 (3)	O4A—C15A	1.430 (8)
N2—H2N	0.88 (3)	C14A—C15A	1.522 (9)
O1—C9	1.241 (3)	C14A—C17A	1.522 (10)
O2—C13	1.199 (4)	C14A—H14A	0.9900
O3—C13	1.324 (4)	C14A—H14B	0.9900
O3—H3O	0.90 (3)	C15A—H15A	0.9900
C1—C2	1.393 (5)	C15A—H15B	0.9900
C1—C6	1.395 (4)	C16A—C17A	1.515 (8)
C1—H1	0.9500	C16A—H16A	0.9900
C2—C3	1.395 (5)	C16A—H16B	0.9900
C2—H2A	0.9500	C17A—H17A	0.9900
C3—C4	1.383 (5)	C17A—H17B	0.9900
C3—H3	0.9500	O4B—C15B	1.435 (10)
C4—C5	1.387 (4)	O4B—C16B	1.460 (10)
C4—H4	0.9500	C14B—C15B	1.521 (9)
C5—C6	1.399 (4)	C14B—C17B	1.521 (11)
C5—H5	0.9500	C14B—H14C	0.9900
C6—C7	1.507 (4)	C14B—H14D	0.9900
C7—C8	1.544 (3)	C15B—H15C	0.9900
C7—H7A	0.9900	C15B—H15D	0.9900
C7—H7B	0.9900	C16B—C17B	1.560 (10)
C8—C13	1.547 (4)	C16B—H16C	0.9900
C8—H8	1.0000	C16B—H16D	0.9900
C10—C11	1.395 (3)	C17B—H17C	0.9900
C10—C12	1.402 (3)	C17B—H17D	0.9900
C11—C11^i	1.390 (5)
C9—N1—C10	127.4 (2)	O3—C13—C8	111.8 (3)
C9—N1—H1N	116 (2)	C16A—O4A—C15A	111.0 (7)
C10—N1—H1N	116 (2)	C15A—C14A—C17A	101.4 (8)
C9—N2—C8	121.0 (2)	C15A—C14A—H14A	111.5
C9—N2—H2N	117 (2)	C17A—C14A—H14A	111.5
C8—N2—H2N	117 (2)	C15A—C14A—H14B	111.5
C13—O3—H3O	107 (5)	C17A—C14A—H14B	111.5
C2—C1—C6	120.8 (3)	H14A—C14A—H14B	109.3
C2—C1—H1	119.6	O4A—C15A—C14A	104.3 (7)
C6—C1—H1	119.6	O4A—C15A—H15A	110.9
C1—C2—C3	120.2 (3)	C14A—C15A—H15A	110.9
C1—C2—H2A	119.9	O4A—C15A—H15B	110.9
C3—C2—H2A	119.9	C14A—C15A—H15B	110.9
C4—C3—C2	119.4 (3)	H15A—C15A—H15B	108.9
C4—C3—H3	120.3	O4A—C16A—C17A	106.4 (6)
C2—C3—H3	120.3	O4A—C16A—H16A	110.5
C3—C4—C5	120.4 (3)	C17A—C16A—H16A	110.5
C3—C4—H4	119.8	O4A—C16A—H16B	110.5
C5—C4—H4	119.8	C17A—C16A—H16B	110.5
C4—C5—C6	121.0 (3)	H16A—C16A—H16B	108.6
C4—C5—H5	119.5	C16A—C17A—C14A	101.4 (6)
C6—C5—H5	119.5	C16A—C17A—H17A	111.5
C1—C6—C5	118.2 (3)	C14A—C17A—H17A	111.5
C1—C6—C7	121.5 (3)	C16A—C17A—H17B	111.5
C5—C6—C7	120.2 (2)	C14A—C17A—H17B	111.5
C6—C7—C8	111.9 (2)	H17A—C17A—H17B	109.3
C6—C7—H7A	109.2	C15B—O4B—C16B	107.1 (10)
C8—C7—H7A	109.2	C15B—C14B—C17B	105.2 (7)
C6—C7—H7B	109.2	C15B—C14B—H14C	110.7
C8—C7—H7B	109.2	C17B—C14B—H14C	110.7
H7A—C7—H7B	107.9	C15B—C14B—H14D	110.7
N2—C8—C7	109.0 (2)	C17B—C14B—H14D	110.7
N2—C8—C13	108.9 (2)	H14C—C14B—H14D	108.8
C7—C8—C13	112.6 (2)	O4B—C15B—C14B	104.0 (8)
N2—C8—H8	108.8	O4B—C15B—H15C	111.0
C7—C8—H8	108.8	C14B—C15B—H15C	111.0
C13—C8—H8	108.8	O4B—C15B—H15D	111.0
O1—C9—N2	123.1 (2)	C14B—C15B—H15D	111.0
O1—C9—N1	123.9 (2)	H15C—C15B—H15D	109.0
N2—C9—N1	113.0 (2)	O4B—C16B—C17B	97.6 (8)
C11—C10—C12	118.8 (2)	O4B—C16B—H16C	112.2
C11—C10—N1	124.4 (2)	C17B—C16B—H16C	112.2
C12—C10—N1	116.8 (2)	O4B—C16B—H16D	112.2
C11^i—C11—C10	120.70 (14)	C17B—C16B—H16D	112.2
C11^i—C11—H11	119.7	H16C—C16B—H16D	109.8
C10—C11—H11	119.7	C14B—C17B—C16B	98.8 (10)
C12^i—C12—C10	120.52 (15)	C14B—C17B—H17C	112.0
C12^i—C12—H12	119.7	C16B—C17B—H17C	112.0
C10—C12—H12	119.7	C14B—C17B—H17D	112.0
O2—C13—O3	124.4 (3)	C16B—C17B—H17D	112.0
O2—C13—C8	123.9 (3)	H17C—C17B—H17D	109.7
C6—C1—C2—C3	−0.1 (5)	C9—N1—C10—C12	161.9 (2)
C1—C2—C3—C4	−0.1 (5)	C12—C10—C11—C11^i	−0.4 (4)
C2—C3—C4—C5	0.1 (5)	N1—C10—C11—C11^i	−178.7 (3)
C3—C4—C5—C6	0.2 (5)	C11—C10—C12—C12^i	−0.4 (5)
C2—C1—C6—C5	0.4 (4)	N1—C10—C12—C12^i	178.1 (3)
C2—C1—C6—C7	−178.2 (3)	N2—C8—C13—O2	5.8 (4)
C4—C5—C6—C1	−0.5 (4)	C7—C8—C13—O2	126.8 (3)
C4—C5—C6—C7	178.2 (3)	N2—C8—C13—O3	−173.6 (2)
C1—C6—C7—C8	110.2 (3)	C7—C8—C13—O3	−52.6 (3)
C5—C6—C7—C8	−68.4 (3)	C16A—O4A—C15A—C14A	−16.5 (18)
C9—N2—C8—C7	167.2 (2)	C17A—C14A—C15A—O4A	34.2 (17)
C9—N2—C8—C13	−69.6 (3)	C15A—O4A—C16A—C17A	−8.6 (15)
C6—C7—C8—N2	−57.9 (3)	O4A—C16A—C17A—C14A	29.8 (13)
C6—C7—C8—C13	−178.9 (2)	C15A—C14A—C17A—C16A	−38.3 (15)
C8—N2—C9—O1	−18.6 (4)	C16B—O4B—C15B—C14B	−28 (2)
C8—N2—C9—N1	163.4 (2)	C17B—C14B—C15B—O4B	−6 (2)
C10—N1—C9—O1	−0.6 (4)	C15B—O4B—C16B—C17B	48.8 (18)
C10—N1—C9—N2	177.4 (2)	C15B—C14B—C17B—C16B	34 (2)
C9—N1—C10—C11	−19.7 (4)	O4B—C16B—C17B—C14B	−48.8 (16)

Symmetry code: (i) −x+1, −y, z.

Hydrogen-bond geometry (Å, º)

Cg is defined as the centre of gravity of the rings: Cg1 is C1···C6; Cg2 is C10/C11/C12/C10'/C11'/C12' with primed atoms generated by symmetry -x+1, -y, z.

D—H···A	D—H	H···A	D···A	D—H···A
N1—H1N···O1^ii	0.84 (4)	2.32 (3)	3.091 (3)	153 (3)
N2—H2N···O1^ii	0.88 (3)	2.08 (4)	2.937 (3)	163 (3)
O3—H3O···O4A^iii	0.90 (3)	1.73 (3)	2.623 (7)	175 (7)
C5—H5···O2^iv	0.95	2.55	3.464 (4)	161
C8—H8···O2^iv	1.00	2.70	3.629 (4)	155
C11—H11···O1	0.95	2.35	2.916 (3)	118
C14A—H14B···O3^v	0.99	2.78	3.581 (18)	139
C16A—H16A···Cg1^vi	0.99	2.61	3.497 (8)	149
C16B—H16D···Cg1^vi	0.99	2.82	3.449 (10)	122
C17A—H17B···Cg2^vii	0.99	3.00	3.574 (8)	118

Symmetry codes: (ii) −y+1/2, x, z−1/4; (iii) −y, x−1/2, z+1/4; (iv) y, −x+1/2, z+1/4; (v) −x+1/2, −y+1/2, z−1/2; (vi) x, y+1, z; (vii) y+1/2, −x+1, z−1/4.