2,4,6-Tri­methyl-1,3,5-tris­(phenoxy­methyl)­benzene

Bray, D.J.; Lindoy, L.F.; McMurtrie, J.C.

doi:10.1107/S1600536803020610

2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene

D. J. Bray, L. F. Lindoy and J. C. McMurtrie

The asymmetric unit of the title compound, C₃₀H₃₀O₃, contains two molecules with similar configurations.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803020610/ac6061sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536803020610/ac6061Isup2.hkl Contains datablock I

CCDC reference: 225782

checkCIF report

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.034
wR factor = 0.094
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H14A   ..  H15B     =       1.84 Ang.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H37A   ..  H60C     =       1.89 Ang.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           28.38
           From the CIF: _reflns_number_total               6036
           Count of symmetry unique reflns         6140
           Completeness (_total/calc)             98.31%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 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
   1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Siemens, 1995); cell refinement: SAINT (Siemens, 1995); data reduction: SAINT and XPREP (Siemens, 1995); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997) and WinGX32 (Farrugia, 1999); software used to prepare material for publication: enCIFer (CCDC, 2003).

2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene top

Crystal data top

C₃₀H₃₀O₃	D_x = 1.213 Mg m⁻³
M_r = 438.54	Melting point: 441 K
Orthorhombic, Pna2₁	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2n	Cell parameters from 9826 reflections
a = 16.103 (3) Å	θ = 2.3–28.2°
b = 10.8827 (19) Å	µ = 0.08 mm⁻¹
c = 27.396 (5) Å	T = 150 K
V = 4801.1 (15) Å³	Multi-faced, colourless
Z = 8	0.41 × 0.30 × 0.25 mm
F(000) = 1872

Data collection top

Siemens SMART 1000 CCD diffractometer	6036 independent reflections
Radiation source: sealed tube	5477 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.026
ω scans	θ_max = 28.4°, θ_min = 2.0°
Absorption correction: multi-scan (SADABS; Sheldrick, 1999)	h = −21→21
T_min = 0.901, T_max = 0.980	k = −14→14
46026 measured reflections	l = −36→36

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)] = 0.035	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.094	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.0549P)² + 0.8154P] where P = (F_o² + 2F_c²)/3
6036 reflections	(Δ/σ)_max = 0.001
601 parameters	Δρ_max = 0.24 e Å⁻³
1 restraint	Δρ_min = −0.19 e Å⁻³

Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the torsion 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.

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
C1	0.08567 (11)	0.16262 (15)	0.53058 (7)	0.0230 (3)
C2	0.13810 (11)	0.12215 (16)	0.49297 (7)	0.0247 (4)
C3	0.10365 (11)	0.08017 (16)	0.44922 (7)	0.0237 (4)
C4	0.01746 (11)	0.06959 (16)	0.44408 (7)	0.0237 (4)
C5	−0.03460 (11)	0.11028 (16)	0.48195 (7)	0.0231 (4)
C6	−0.00099 (11)	0.16111 (16)	0.52486 (7)	0.0231 (3)
C7	0.12463 (12)	0.20614 (17)	0.57766 (7)	0.0273 (4)
H7A	0.0829	0.2055	0.6042	0.033*
H7B	0.1709	0.1511	0.5870	0.033*
C8	0.20959 (12)	0.37456 (17)	0.60412 (7)	0.0256 (4)
C9	0.23395 (13)	0.31191 (18)	0.64613 (7)	0.0287 (4)
H9	0.2117	0.2331	0.6533	0.034*
C10	0.29142 (13)	0.3665 (2)	0.67747 (8)	0.0327 (4)
H10	0.3090	0.3240	0.7059	0.039*
C11	0.32299 (13)	0.48202 (19)	0.66753 (9)	0.0328 (4)
H11	0.3625	0.5183	0.6889	0.039*
C12	0.29670 (13)	0.54464 (19)	0.62628 (8)	0.0327 (4)
H12	0.3175	0.6247	0.6198	0.039*
C13	0.24050 (13)	0.49180 (18)	0.59452 (8)	0.0293 (4)
H13	0.2229	0.5351	0.5662	0.035*
C14	0.23115 (12)	0.12228 (19)	0.50043 (9)	0.0329 (4)
H14A	0.2587	0.0996	0.4698	0.049*
H14B	0.2458	0.0628	0.5259	0.049*
H14C	0.2493	0.2045	0.5104	0.049*
C15	0.15924 (13)	0.04335 (17)	0.40746 (8)	0.0288 (4)
H15A	0.1317	0.0610	0.3759	0.035*
H15B	0.2120	0.0898	0.4088	0.035*
C16	0.22543 (11)	−0.14066 (18)	0.37773 (7)	0.0250 (4)
C17	0.26544 (12)	−0.07813 (19)	0.34035 (8)	0.0291 (4)
H17	0.2598	0.0084	0.3373	0.035*
C18	0.31395 (14)	−0.1443 (2)	0.30743 (8)	0.0370 (5)
H18	0.3414	−0.1025	0.2816	0.044*
C19	0.32254 (15)	−0.2704 (2)	0.31201 (10)	0.0394 (5)
H19	0.3561	−0.3146	0.2895	0.047*
C20	0.28221 (14)	−0.3320 (2)	0.34935 (9)	0.0359 (5)
H20	0.2877	−0.4186	0.3522	0.043*
C21	0.23389 (13)	−0.26767 (18)	0.38251 (8)	0.0297 (4)
H21	0.2067	−0.3098	0.4083	0.036*
C22	−0.01893 (13)	0.0150 (2)	0.39809 (8)	0.0336 (4)
H22A	0.0177	−0.0501	0.3860	0.050*
H22B	−0.0243	0.0793	0.3732	0.050*
H22C	−0.0738	−0.0195	0.4053	0.050*
C23	−0.12694 (11)	0.10070 (18)	0.47452 (8)	0.0272 (4)
H23A	−0.1427	0.0152	0.4664	0.033*
H23B	−0.1568	0.1257	0.5045	0.033*
C24	−0.21806 (11)	0.15833 (17)	0.40872 (7)	0.0255 (4)
C25	−0.21837 (13)	0.20070 (19)	0.36070 (8)	0.0306 (4)
H25	−0.1712	0.2419	0.3479	0.037*
C26	−0.28781 (15)	0.1825 (2)	0.33182 (8)	0.0381 (5)
H26	−0.2882	0.2117	0.2992	0.046*
C27	−0.35657 (14)	0.1221 (2)	0.35008 (9)	0.0405 (5)
H27	−0.4038	0.1087	0.3300	0.049*
C28	−0.35602 (13)	0.0814 (2)	0.39801 (9)	0.0391 (5)
H28	−0.4035	0.0406	0.4107	0.047*
C29	−0.28719 (13)	0.09914 (19)	0.42772 (8)	0.0312 (4)
H29	−0.2874	0.0712	0.4606	0.037*
C30	−0.05678 (13)	0.2138 (2)	0.56444 (8)	0.0315 (4)
H30A	−0.0270	0.2788	0.5820	0.047*
H30B	−0.0722	0.1485	0.5873	0.047*
H30C	−0.1070	0.2481	0.5495	0.047*
O1	0.15501 (10)	0.32905 (12)	0.57001 (6)	0.0328 (3)
O2	0.17507 (9)	−0.08620 (12)	0.41203 (5)	0.0310 (3)
O3	−0.14717 (8)	0.18239 (12)	0.43453 (5)	0.0280 (3)
C31	0.16352 (12)	0.84869 (16)	0.56832 (7)	0.0248 (4)
C32	0.25055 (11)	0.84839 (16)	0.57408 (7)	0.0246 (4)
C33	0.28438 (12)	0.89881 (17)	0.61704 (7)	0.0250 (4)
C34	0.23280 (12)	0.94274 (16)	0.65454 (7)	0.0249 (4)
C35	0.14648 (12)	0.93450 (16)	0.64933 (7)	0.0248 (4)
C36	0.11150 (11)	0.89024 (16)	0.60568 (7)	0.0248 (4)
C37	0.12452 (13)	0.80588 (17)	0.52138 (8)	0.0290 (4)
H37A	0.0775	0.8601	0.5126	0.035*
H37B	0.1658	0.8086	0.4946	0.035*
C38	0.04205 (12)	0.63497 (17)	0.49417 (7)	0.0266 (4)
C39	0.01648 (13)	0.69742 (19)	0.45254 (8)	0.0310 (4)
H39	0.0375	0.7770	0.4455	0.037*
C40	−0.04039 (14)	0.6418 (2)	0.42121 (8)	0.0353 (5)
H40	−0.0589	0.6846	0.3930	0.042*
C41	−0.07018 (13)	0.5252 (2)	0.43064 (9)	0.0357 (5)
H41	−0.1092	0.4883	0.4092	0.043*
C42	−0.04290 (13)	0.46233 (19)	0.47160 (9)	0.0347 (5)
H42	−0.0624	0.3815	0.4778	0.042*
C43	0.01278 (13)	0.51687 (18)	0.50360 (8)	0.0305 (4)
H43	0.0309	0.4738	0.5318	0.037*
C44	0.30586 (14)	0.7943 (2)	0.53498 (8)	0.0330 (4)
H44A	0.3254	0.8600	0.5134	0.050*
H44B	0.2744	0.7340	0.5159	0.050*
H44C	0.3536	0.7539	0.5503	0.050*
C45	0.37721 (12)	0.90291 (18)	0.62502 (8)	0.0290 (4)
H45A	0.4070	0.8783	0.5949	0.035*
H45B	0.3950	0.9869	0.6341	0.035*
C46	0.46800 (12)	0.83051 (17)	0.68860 (8)	0.0258 (4)
C47	0.53837 (12)	0.88547 (19)	0.66937 (8)	0.0308 (4)
H47	0.5379	0.9187	0.6373	0.037*
C48	0.60990 (13)	0.8911 (2)	0.69802 (9)	0.0373 (5)
H48	0.6585	0.9286	0.6852	0.045*
C49	0.61137 (14)	0.8431 (2)	0.74455 (9)	0.0397 (5)
H49	0.6606	0.8478	0.7635	0.048*
C50	0.54088 (14)	0.7882 (2)	0.76359 (9)	0.0372 (5)
H50	0.5417	0.7551	0.7957	0.045*
C51	0.46905 (13)	0.78158 (18)	0.73564 (8)	0.0308 (4)
H51	0.4207	0.7437	0.7486	0.037*
C52	0.26994 (14)	0.9984 (2)	0.70038 (8)	0.0350 (5)
H52A	0.2823	0.9330	0.7239	0.052*
H52B	0.2303	1.0562	0.7148	0.052*
H52C	0.3213	1.0420	0.6921	0.052*
C53	0.09099 (13)	0.97375 (17)	0.69070 (8)	0.0292 (4)
H53A	0.0381	0.9274	0.6897	0.035*
H53B	0.1184	0.9577	0.7224	0.035*
C54	0.02557 (12)	1.15971 (18)	0.71888 (7)	0.0253 (4)
C55	0.01943 (13)	1.28724 (19)	0.71456 (8)	0.0290 (4)
H55	0.0479	1.3286	0.6890	0.035*
C56	−0.02808 (14)	1.3533 (2)	0.74738 (8)	0.0345 (4)
H56	−0.0318	1.4401	0.7445	0.041*
C57	−0.07033 (15)	1.2933 (2)	0.78457 (9)	0.0375 (5)
H57	−0.1031	1.3385	0.8071	0.045*
C58	−0.06407 (13)	1.1677 (2)	0.78836 (8)	0.0355 (5)
H58	−0.0933	1.1267	0.8137	0.043*
C59	−0.01617 (12)	1.09907 (18)	0.75621 (7)	0.0286 (4)
H59	−0.0120	1.0124	0.7596	0.034*
C60	0.01854 (12)	0.8895 (2)	0.59861 (9)	0.0336 (4)
H60A	−0.0066	0.9542	0.6186	0.050*
H60B	−0.0038	0.8095	0.6084	0.050*
H60C	0.0056	0.9044	0.5642	0.050*
O4	0.09552 (10)	0.68150 (12)	0.52841 (6)	0.0330 (3)
O5	0.39445 (8)	0.81785 (12)	0.66404 (6)	0.0295 (3)
O6	0.07544 (9)	1.10330 (12)	0.68500 (5)	0.0307 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.0274 (9)	0.0190 (8)	0.0226 (9)	−0.0021 (6)	−0.0022 (7)	0.0041 (7)
C2	0.0228 (8)	0.0207 (8)	0.0307 (10)	−0.0016 (6)	−0.0017 (7)	0.0054 (7)
C3	0.0249 (9)	0.0192 (8)	0.0271 (9)	0.0018 (6)	0.0030 (7)	0.0032 (7)
C4	0.0268 (9)	0.0196 (8)	0.0247 (9)	0.0014 (7)	−0.0017 (7)	0.0002 (7)
C5	0.0234 (8)	0.0212 (8)	0.0246 (9)	0.0001 (6)	−0.0015 (7)	0.0018 (7)
C6	0.0259 (8)	0.0207 (8)	0.0227 (9)	−0.0003 (6)	0.0004 (7)	0.0029 (7)
C7	0.0337 (10)	0.0252 (9)	0.0232 (10)	−0.0075 (7)	−0.0069 (8)	0.0036 (7)
C8	0.0259 (9)	0.0259 (9)	0.0249 (9)	−0.0014 (7)	−0.0048 (7)	−0.0001 (7)
C9	0.0310 (10)	0.0280 (9)	0.0272 (9)	−0.0052 (8)	−0.0051 (8)	0.0050 (8)
C10	0.0320 (10)	0.0372 (10)	0.0289 (11)	−0.0009 (8)	−0.0083 (8)	0.0034 (8)
C11	0.0260 (9)	0.0349 (10)	0.0375 (11)	−0.0026 (8)	−0.0094 (8)	−0.0040 (9)
C12	0.0302 (10)	0.0280 (9)	0.0400 (12)	−0.0051 (8)	−0.0027 (9)	−0.0006 (8)
C13	0.0329 (10)	0.0249 (9)	0.0302 (10)	−0.0015 (7)	−0.0033 (8)	0.0039 (7)
C14	0.0217 (9)	0.0368 (10)	0.0402 (12)	−0.0022 (8)	−0.0017 (8)	0.0077 (9)
C15	0.0315 (9)	0.0250 (9)	0.0298 (10)	0.0008 (7)	0.0065 (8)	0.0011 (8)
C16	0.0228 (8)	0.0301 (9)	0.0221 (9)	0.0017 (7)	0.0002 (7)	−0.0014 (7)
C17	0.0262 (9)	0.0323 (10)	0.0288 (10)	−0.0009 (7)	0.0028 (7)	0.0002 (8)
C18	0.0336 (11)	0.0469 (12)	0.0305 (11)	−0.0011 (9)	0.0094 (9)	0.0010 (9)
C19	0.0352 (12)	0.0455 (13)	0.0375 (13)	0.0065 (9)	0.0094 (10)	−0.0091 (10)
C20	0.0342 (11)	0.0331 (10)	0.0406 (12)	0.0063 (8)	0.0004 (9)	−0.0043 (9)
C21	0.0304 (10)	0.0301 (10)	0.0286 (10)	0.0023 (7)	0.0038 (8)	0.0003 (8)
C22	0.0351 (11)	0.0378 (11)	0.0279 (10)	0.0040 (8)	−0.0047 (8)	−0.0079 (8)
C23	0.0239 (9)	0.0288 (9)	0.0287 (9)	0.0003 (7)	−0.0020 (8)	0.0027 (8)
C24	0.0227 (8)	0.0253 (8)	0.0283 (9)	0.0032 (7)	−0.0025 (7)	−0.0021 (7)
C25	0.0302 (10)	0.0329 (10)	0.0288 (10)	0.0013 (8)	0.0028 (8)	0.0014 (8)
C26	0.0430 (12)	0.0405 (12)	0.0309 (11)	0.0035 (9)	−0.0072 (9)	0.0012 (9)
C27	0.0350 (11)	0.0450 (12)	0.0414 (12)	−0.0019 (9)	−0.0143 (9)	−0.0009 (10)
C28	0.0259 (10)	0.0442 (12)	0.0472 (14)	−0.0042 (8)	−0.0041 (9)	0.0031 (10)
C29	0.0269 (9)	0.0360 (10)	0.0307 (10)	−0.0020 (8)	0.0008 (8)	0.0019 (8)
C30	0.0335 (10)	0.0350 (10)	0.0259 (10)	0.0018 (8)	0.0043 (8)	−0.0032 (8)
O1	0.0440 (8)	0.0240 (7)	0.0304 (8)	−0.0076 (6)	−0.0161 (7)	0.0048 (6)
O2	0.0363 (7)	0.0252 (7)	0.0314 (8)	0.0049 (5)	0.0131 (6)	0.0027 (6)
O3	0.0236 (6)	0.0281 (6)	0.0323 (7)	−0.0016 (5)	−0.0047 (6)	0.0035 (6)
C31	0.0281 (9)	0.0210 (8)	0.0253 (9)	−0.0032 (7)	−0.0047 (7)	0.0056 (7)
C32	0.0269 (9)	0.0200 (8)	0.0269 (9)	−0.0008 (7)	0.0004 (7)	0.0039 (7)
C33	0.0244 (9)	0.0227 (8)	0.0278 (10)	−0.0001 (7)	−0.0017 (7)	0.0045 (7)
C34	0.0280 (9)	0.0208 (8)	0.0258 (9)	0.0000 (7)	−0.0022 (7)	0.0026 (7)
C35	0.0270 (9)	0.0197 (8)	0.0278 (10)	0.0000 (7)	0.0011 (7)	0.0038 (7)
C36	0.0235 (8)	0.0203 (8)	0.0307 (10)	−0.0025 (6)	−0.0019 (7)	0.0060 (7)
C37	0.0351 (10)	0.0237 (9)	0.0281 (10)	−0.0062 (7)	−0.0051 (8)	0.0054 (8)
C38	0.0254 (9)	0.0274 (9)	0.0270 (9)	−0.0001 (7)	−0.0038 (7)	0.0000 (8)
C39	0.0332 (10)	0.0273 (9)	0.0325 (10)	−0.0018 (8)	−0.0063 (8)	0.0032 (8)
C40	0.0343 (11)	0.0375 (11)	0.0340 (12)	0.0027 (8)	−0.0106 (9)	0.0036 (9)
C41	0.0275 (9)	0.0380 (11)	0.0415 (12)	−0.0028 (8)	−0.0096 (9)	−0.0049 (9)
C42	0.0311 (10)	0.0291 (10)	0.0438 (12)	−0.0063 (8)	−0.0036 (9)	−0.0007 (9)
C43	0.0314 (10)	0.0284 (9)	0.0316 (10)	−0.0019 (7)	−0.0045 (8)	0.0030 (8)
C44	0.0339 (11)	0.0350 (10)	0.0302 (11)	0.0002 (8)	0.0029 (9)	−0.0013 (9)
C45	0.0251 (9)	0.0313 (10)	0.0306 (10)	−0.0023 (7)	−0.0032 (8)	0.0053 (8)
C46	0.0230 (8)	0.0246 (8)	0.0299 (10)	0.0028 (7)	−0.0017 (7)	−0.0056 (7)
C47	0.0284 (10)	0.0349 (10)	0.0292 (10)	−0.0002 (8)	−0.0016 (8)	−0.0005 (8)
C48	0.0251 (10)	0.0413 (11)	0.0456 (13)	−0.0026 (8)	−0.0035 (9)	−0.0028 (10)
C49	0.0331 (11)	0.0424 (12)	0.0435 (13)	0.0023 (9)	−0.0136 (9)	−0.0039 (10)
C50	0.0417 (12)	0.0376 (11)	0.0324 (11)	0.0042 (9)	−0.0052 (9)	0.0007 (9)
C51	0.0299 (10)	0.0286 (9)	0.0338 (11)	0.0035 (7)	0.0008 (8)	0.0007 (8)
C52	0.0384 (11)	0.0341 (10)	0.0324 (11)	0.0023 (8)	−0.0077 (9)	−0.0044 (9)
C53	0.0324 (10)	0.0242 (9)	0.0309 (10)	−0.0006 (7)	0.0058 (8)	0.0046 (8)
C54	0.0224 (8)	0.0303 (9)	0.0231 (9)	0.0000 (7)	−0.0001 (7)	0.0007 (7)
C55	0.0293 (10)	0.0302 (10)	0.0275 (10)	0.0006 (8)	0.0027 (8)	0.0034 (8)
C56	0.0345 (10)	0.0342 (10)	0.0348 (11)	0.0064 (8)	0.0002 (9)	−0.0009 (9)
C57	0.0335 (11)	0.0490 (13)	0.0300 (12)	0.0098 (10)	0.0045 (9)	−0.0046 (10)
C58	0.0277 (10)	0.0514 (12)	0.0273 (10)	−0.0007 (9)	0.0058 (8)	0.0059 (9)
C59	0.0256 (9)	0.0327 (10)	0.0274 (10)	−0.0012 (7)	0.0000 (8)	0.0050 (8)
C60	0.0244 (9)	0.0374 (10)	0.0391 (11)	−0.0030 (8)	−0.0029 (8)	0.0096 (9)
O4	0.0445 (9)	0.0239 (7)	0.0306 (8)	−0.0069 (6)	−0.0149 (7)	0.0063 (6)
O5	0.0231 (6)	0.0288 (6)	0.0367 (8)	−0.0014 (5)	−0.0068 (6)	0.0044 (6)
O6	0.0375 (8)	0.0241 (6)	0.0305 (7)	0.0023 (5)	0.0117 (6)	0.0037 (6)

Geometric parameters (Å, º) top

C1—C2	1.403 (3)	C31—C36	1.398 (3)
C1—C6	1.404 (3)	C31—C32	1.410 (3)
C1—C7	1.511 (3)	C31—C37	1.505 (3)
C2—C3	1.398 (3)	C32—C33	1.408 (3)
C2—C14	1.512 (3)	C32—C44	1.512 (3)
C3—C4	1.400 (3)	C33—C34	1.405 (3)
C3—C15	1.507 (3)	C33—C45	1.511 (3)
C4—C5	1.405 (3)	C34—C35	1.400 (3)
C4—C22	1.511 (3)	C34—C52	1.517 (3)
C5—C6	1.407 (3)	C35—C36	1.407 (3)
C5—C23	1.504 (2)	C35—C53	1.505 (3)
C6—C30	1.520 (3)	C36—C60	1.510 (3)
C7—O1	1.440 (2)	C37—O4	1.445 (2)
C7—H7A	0.9900	C37—H37A	0.9900
C7—H7B	0.9900	C37—H37B	0.9900
C8—O1	1.375 (2)	C38—O4	1.370 (2)
C8—C9	1.394 (3)	C38—C39	1.390 (3)
C8—C13	1.394 (3)	C38—C43	1.393 (3)
C9—C10	1.395 (3)	C39—C40	1.393 (3)
C9—H9	0.9500	C39—H39	0.9500
C10—C11	1.383 (3)	C40—C41	1.381 (3)
C10—H10	0.9500	C40—H40	0.9500
C11—C12	1.386 (3)	C41—C42	1.386 (3)
C11—H11	0.9500	C41—H41	0.9500
C12—C13	1.381 (3)	C42—C43	1.387 (3)
C12—H12	0.9500	C42—H42	0.9500
C13—H13	0.9500	C43—H43	0.9500
C14—H14A	0.9800	C44—H44A	0.9800
C14—H14B	0.9800	C44—H44B	0.9800
C14—H14C	0.9800	C44—H44C	0.9800
C15—O2	1.438 (2)	C45—O5	1.441 (2)
C15—H15A	0.9900	C45—H45A	0.9900
C15—H15B	0.9900	C45—H45B	0.9900
C16—O2	1.376 (2)	C46—O5	1.369 (2)
C16—C17	1.388 (3)	C46—C47	1.386 (3)
C16—C21	1.395 (3)	C46—C51	1.394 (3)
C17—C18	1.394 (3)	C47—C48	1.395 (3)
C17—H17	0.9500	C47—H47	0.9500
C18—C19	1.385 (3)	C48—C49	1.377 (4)
C18—H18	0.9500	C48—H48	0.9500
C19—C20	1.385 (4)	C49—C50	1.385 (3)
C19—H19	0.9500	C49—H49	0.9500
C20—C21	1.386 (3)	C50—C51	1.389 (3)
C20—H20	0.9500	C50—H50	0.9500
C21—H21	0.9500	C51—H51	0.9500
C22—H22A	0.9800	C52—H52A	0.9800
C22—H22B	0.9800	C52—H52B	0.9800
C22—H22C	0.9800	C52—H52C	0.9800
C23—O3	1.448 (2)	C53—O6	1.440 (2)
C23—H23A	0.9900	C53—H53A	0.9900
C23—H23B	0.9900	C53—H53B	0.9900
C24—O3	1.368 (2)	C54—O6	1.372 (2)
C24—C29	1.388 (3)	C54—C59	1.390 (3)
C24—C25	1.394 (3)	C54—C55	1.396 (3)
C25—C26	1.384 (3)	C55—C56	1.382 (3)
C25—H25	0.9500	C55—H55	0.9500
C26—C27	1.381 (3)	C56—C57	1.388 (3)
C26—H26	0.9500	C56—H56	0.9500
C27—C28	1.386 (4)	C57—C58	1.375 (3)
C27—H27	0.9500	C57—H57	0.9500
C28—C29	1.389 (3)	C58—C59	1.389 (3)
C28—H28	0.9500	C58—H58	0.9500
C29—H29	0.9500	C59—H59	0.9500
C30—H30A	0.9800	C60—H60A	0.9800
C30—H30B	0.9800	C60—H60B	0.9800
C30—H30C	0.9800	C60—H60C	0.9800

C2—C1—C6	120.83 (17)	C36—C31—C32	120.96 (18)
C2—C1—C7	118.40 (17)	C36—C31—C37	118.41 (17)
C6—C1—C7	120.77 (17)	C32—C31—C37	120.62 (18)
C3—C2—C1	119.58 (16)	C33—C32—C31	118.49 (18)
C3—C2—C14	120.62 (18)	C33—C32—C44	121.05 (17)
C1—C2—C14	119.79 (18)	C31—C32—C44	120.47 (18)
C2—C3—C4	120.44 (17)	C34—C33—C32	121.00 (17)
C2—C3—C15	120.16 (17)	C34—C33—C45	117.96 (18)
C4—C3—C15	119.39 (17)	C32—C33—C45	121.00 (18)
C3—C4—C5	119.43 (17)	C35—C34—C33	119.37 (17)
C3—C4—C22	120.04 (17)	C35—C34—C52	120.09 (18)
C5—C4—C22	120.53 (17)	C33—C34—C52	120.54 (17)
C4—C5—C6	120.73 (16)	C34—C35—C36	120.40 (18)
C4—C5—C23	117.90 (17)	C34—C35—C53	119.63 (18)
C6—C5—C23	121.35 (17)	C36—C35—C53	119.96 (18)
C1—C6—C5	118.68 (17)	C31—C36—C35	119.55 (17)
C1—C6—C30	120.21 (17)	C31—C36—C60	119.90 (18)
C5—C6—C30	121.11 (17)	C35—C36—C60	120.53 (18)
O1—C7—C1	107.95 (15)	O4—C37—C31	108.12 (15)
O1—C7—H7A	110.1	O4—C37—H37A	110.1
C1—C7—H7A	110.1	C31—C37—H37A	110.1
O1—C7—H7B	110.1	O4—C37—H37B	110.1
C1—C7—H7B	110.1	C31—C37—H37B	110.1
H7A—C7—H7B	108.4	H37A—C37—H37B	108.4
O1—C8—C9	124.38 (17)	O4—C38—C39	124.56 (17)
O1—C8—C13	115.43 (17)	O4—C38—C43	115.25 (17)
C9—C8—C13	120.18 (18)	C39—C38—C43	120.19 (18)
C8—C9—C10	119.09 (18)	C38—C39—C40	119.20 (19)
C8—C9—H9	120.5	C38—C39—H39	120.4
C10—C9—H9	120.5	C40—C39—H39	120.4
C11—C10—C9	120.65 (19)	C41—C40—C39	120.8 (2)
C11—C10—H10	119.7	C41—C40—H40	119.6
C9—C10—H10	119.7	C39—C40—H40	119.6
C10—C11—C12	119.69 (19)	C40—C41—C42	119.7 (2)
C10—C11—H11	120.2	C40—C41—H41	120.2
C12—C11—H11	120.2	C42—C41—H41	120.2
C13—C12—C11	120.61 (19)	C41—C42—C43	120.4 (2)
C13—C12—H12	119.7	C41—C42—H42	119.8
C11—C12—H12	119.7	C43—C42—H42	119.8
C12—C13—C8	119.75 (19)	C42—C43—C38	119.75 (19)
C12—C13—H13	120.1	C42—C43—H43	120.1
C8—C13—H13	120.1	C38—C43—H43	120.1
C2—C14—H14A	109.5	C32—C44—H44A	109.5
C2—C14—H14B	109.5	C32—C44—H44B	109.5
H14A—C14—H14B	109.5	H44A—C44—H44B	109.5
C2—C14—H14C	109.5	C32—C44—H44C	109.5
H14A—C14—H14C	109.5	H44A—C44—H44C	109.5
H14B—C14—H14C	109.5	H44B—C44—H44C	109.5
O2—C15—C3	107.45 (15)	O5—C45—C33	106.20 (15)
O2—C15—H15A	110.2	O5—C45—H45A	110.5
C3—C15—H15A	110.2	C33—C45—H45A	110.5
O2—C15—H15B	110.2	O5—C45—H45B	110.5
C3—C15—H15B	110.2	C33—C45—H45B	110.5
H15A—C15—H15B	108.5	H45A—C45—H45B	108.7
O2—C16—C17	124.51 (17)	O5—C46—C47	124.34 (19)
O2—C16—C21	114.85 (17)	O5—C46—C51	115.23 (18)
C17—C16—C21	120.64 (18)	C47—C46—C51	120.42 (19)
C16—C17—C18	118.96 (19)	C46—C47—C48	118.7 (2)
C16—C17—H17	120.5	C46—C47—H47	120.7
C18—C17—H17	120.5	C48—C47—H47	120.7
C19—C18—C17	120.6 (2)	C49—C48—C47	121.2 (2)
C19—C18—H18	119.7	C49—C48—H48	119.4
C17—C18—H18	119.7	C47—C48—H48	119.4
C20—C19—C18	120.0 (2)	C48—C49—C50	119.9 (2)
C20—C19—H19	120.0	C48—C49—H49	120.1
C18—C19—H19	120.0	C50—C49—H49	120.1
C19—C20—C21	120.2 (2)	C49—C50—C51	119.8 (2)
C19—C20—H20	119.9	C49—C50—H50	120.1
C21—C20—H20	119.9	C51—C50—H50	120.1
C20—C21—C16	119.6 (2)	C50—C51—C46	120.0 (2)
C20—C21—H21	120.2	C50—C51—H51	120.0
C16—C21—H21	120.2	C46—C51—H51	120.0
C4—C22—H22A	109.5	C34—C52—H52A	109.5
C4—C22—H22B	109.5	C34—C52—H52B	109.5
H22A—C22—H22B	109.5	H52A—C52—H52B	109.5
C4—C22—H22C	109.5	C34—C52—H52C	109.5
H22A—C22—H22C	109.5	H52A—C52—H52C	109.5
H22B—C22—H22C	109.5	H52B—C52—H52C	109.5
O3—C23—C5	106.39 (15)	O6—C53—C35	107.42 (15)
O3—C23—H23A	110.5	O6—C53—H53A	110.2
C5—C23—H23A	110.5	C35—C53—H53A	110.2
O3—C23—H23B	110.5	O6—C53—H53B	110.2
C5—C23—H23B	110.5	C35—C53—H53B	110.2
H23A—C23—H23B	108.6	H53A—C53—H53B	108.5
O3—C24—C29	124.36 (19)	O6—C54—C59	124.61 (17)
O3—C24—C25	115.31 (17)	O6—C54—C55	115.38 (17)
C29—C24—C25	120.31 (19)	C59—C54—C55	120.00 (18)
C26—C25—C24	119.7 (2)	C56—C55—C54	120.1 (2)
C26—C25—H25	120.2	C56—C55—H55	120.0
C24—C25—H25	120.2	C54—C55—H55	120.0
C27—C26—C25	120.6 (2)	C55—C56—C57	120.3 (2)
C27—C26—H26	119.7	C55—C56—H56	119.9
C25—C26—H26	119.7	C57—C56—H56	119.9
C26—C27—C28	119.3 (2)	C58—C57—C56	119.1 (2)
C26—C27—H27	120.3	C58—C57—H57	120.4
C28—C27—H27	120.3	C56—C57—H57	120.4
C27—C28—C29	121.1 (2)	C57—C58—C59	121.8 (2)
C27—C28—H28	119.5	C57—C58—H58	119.1
C29—C28—H28	119.5	C59—C58—H58	119.1
C24—C29—C28	119.0 (2)	C58—C59—C54	118.66 (19)
C24—C29—H29	120.5	C58—C59—H59	120.7
C28—C29—H29	120.5	C54—C59—H59	120.7
C6—C30—H30A	109.5	C36—C60—H60A	109.5
C6—C30—H30B	109.5	C36—C60—H60B	109.5
H30A—C30—H30B	109.5	H60A—C60—H60B	109.5
C6—C30—H30C	109.5	C36—C60—H60C	109.5
H30A—C30—H30C	109.5	H60A—C60—H60C	109.5
H30B—C30—H30C	109.5	H60B—C60—H60C	109.5
C8—O1—C7	116.93 (15)	C38—O4—C37	117.26 (15)
C16—O2—C15	117.86 (15)	C46—O5—C45	117.82 (15)
C24—O3—C23	117.47 (14)	C54—O6—C53	117.79 (15)

C6—C1—C2—C3	0.2 (3)	C36—C31—C32—C33	−4.3 (3)
C7—C1—C2—C3	179.32 (16)	C37—C31—C32—C33	174.77 (16)
C6—C1—C2—C14	−178.76 (16)	C36—C31—C32—C44	175.32 (17)
C7—C1—C2—C14	0.4 (2)	C37—C31—C32—C44	−5.6 (3)
C1—C2—C3—C4	−4.8 (3)	C31—C32—C33—C34	3.3 (3)
C14—C2—C3—C4	174.13 (16)	C44—C32—C33—C34	−176.38 (17)
C1—C2—C3—C15	176.45 (16)	C31—C32—C33—C45	−179.08 (16)
C14—C2—C3—C15	−4.6 (3)	C44—C32—C33—C45	1.3 (3)
C2—C3—C4—C5	4.8 (3)	C32—C33—C34—C35	0.9 (3)
C15—C3—C4—C5	−176.48 (16)	C45—C33—C34—C35	−176.78 (17)
C2—C3—C4—C22	−175.32 (17)	C32—C33—C34—C52	−179.19 (17)
C15—C3—C4—C22	3.4 (3)	C45—C33—C34—C52	3.1 (3)
C3—C4—C5—C6	−0.1 (3)	C33—C34—C35—C36	−4.2 (3)
C22—C4—C5—C6	179.97 (17)	C52—C34—C35—C36	175.94 (17)
C3—C4—C5—C23	178.31 (16)	C33—C34—C35—C53	176.03 (16)
C22—C4—C5—C23	−1.6 (3)	C52—C34—C35—C53	−3.8 (3)
C2—C1—C6—C5	4.3 (3)	C32—C31—C36—C35	1.2 (3)
C7—C1—C6—C5	−174.76 (16)	C37—C31—C36—C35	−177.95 (16)
C2—C1—C6—C30	−175.57 (17)	C32—C31—C36—C60	−179.96 (17)
C7—C1—C6—C30	5.3 (3)	C37—C31—C36—C60	0.9 (3)
C4—C5—C6—C1	−4.4 (3)	C34—C35—C36—C31	3.2 (3)
C23—C5—C6—C1	177.25 (16)	C53—C35—C36—C31	−177.06 (16)
C4—C5—C6—C30	175.54 (17)	C34—C35—C36—C60	−175.71 (17)
C23—C5—C6—C30	−2.9 (3)	C53—C35—C36—C60	4.1 (3)
C2—C1—C7—O1	78.5 (2)	C36—C31—C37—O4	−80.6 (2)
C6—C1—C7—O1	−102.34 (19)	C32—C31—C37—O4	100.3 (2)
O1—C8—C9—C10	178.44 (19)	O4—C38—C39—C40	−177.9 (2)
C13—C8—C9—C10	−2.0 (3)	C43—C38—C39—C40	1.8 (3)
C8—C9—C10—C11	1.0 (3)	C38—C39—C40—C41	−1.2 (3)
C9—C10—C11—C12	0.6 (3)	C39—C40—C41—C42	−0.3 (4)
C10—C11—C12—C13	−1.3 (3)	C40—C41—C42—C43	1.3 (3)
C11—C12—C13—C8	0.3 (3)	C41—C42—C43—C38	−0.7 (3)
O1—C8—C13—C12	−179.02 (19)	O4—C38—C43—C42	178.81 (19)
C9—C8—C13—C12	1.4 (3)	C39—C38—C43—C42	−0.9 (3)
C2—C3—C15—O2	91.7 (2)	C34—C33—C45—O5	66.3 (2)
C4—C3—C15—O2	−87.0 (2)	C32—C33—C45—O5	−111.42 (19)
O2—C16—C17—C18	−179.08 (19)	O5—C46—C47—C48	−179.13 (19)
C21—C16—C17—C18	0.3 (3)	C51—C46—C47—C48	−0.2 (3)
C16—C17—C18—C19	−0.3 (3)	C46—C47—C48—C49	0.1 (3)
C17—C18—C19—C20	0.5 (4)	C47—C48—C49—C50	0.0 (4)
C18—C19—C20—C21	−0.7 (4)	C48—C49—C50—C51	0.0 (3)
C19—C20—C21—C16	0.7 (3)	C49—C50—C51—C46	−0.2 (3)
O2—C16—C21—C20	178.97 (19)	O5—C46—C51—C50	179.27 (18)
C17—C16—C21—C20	−0.5 (3)	C47—C46—C51—C50	0.2 (3)
C4—C5—C23—O3	−64.7 (2)	C34—C35—C53—O6	88.1 (2)
C6—C5—C23—O3	113.78 (18)	C36—C35—C53—O6	−91.7 (2)
O3—C24—C25—C26	−179.02 (18)	O6—C54—C55—C56	−178.87 (19)
C29—C24—C25—C26	−0.6 (3)	C59—C54—C55—C56	0.0 (3)
C24—C25—C26—C27	−0.4 (3)	C54—C55—C56—C57	−0.4 (3)
C25—C26—C27—C28	1.0 (4)	C55—C56—C57—C58	0.2 (4)
C26—C27—C28—C29	−0.7 (4)	C56—C57—C58—C59	0.5 (4)
O3—C24—C29—C28	179.17 (19)	C57—C58—C59—C54	−0.8 (3)
C25—C24—C29—C28	0.9 (3)	O6—C54—C59—C58	179.37 (19)
C27—C28—C29—C24	−0.3 (3)	C55—C54—C59—C58	0.6 (3)
C9—C8—O1—C7	−3.0 (3)	C39—C38—O4—C37	2.4 (3)
C13—C8—O1—C7	177.40 (18)	C43—C38—O4—C37	−177.20 (18)
C1—C7—O1—C8	−164.95 (17)	C31—C37—O4—C38	165.80 (17)
C17—C16—O2—C15	3.4 (3)	C47—C46—O5—C45	−24.4 (3)
C21—C16—O2—C15	−176.09 (18)	C51—C46—O5—C45	156.60 (17)
C3—C15—O2—C16	−179.55 (16)	C33—C45—O5—C46	−160.27 (16)
C29—C24—O3—C23	27.7 (3)	C59—C54—O6—C53	−5.1 (3)
C25—C24—O3—C23	−153.96 (16)	C55—C54—O6—C53	173.71 (18)
C5—C23—O3—C24	156.02 (16)	C35—C53—O6—C54	179.84 (16)

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2,4,6-Tri­methyl-1,3,5-tris­(phenoxy­methyl)­benzene

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2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene