A double mesogen based on linked p-ter­phenyl units

Gupta, S.; Palmer, R.A.; Potter, B.S.; Frampton, C.S.; Tschierske, C.; SenGupta, S.P.

doi:10.1107/S0108270100003279

A double mesogen based on linked p-terphenyl units

S. Gupta, R. A. Palmer, B. S. Potter, C. S. Frampton, C. Tschierske and S. P. SenGupta

The structure of bis(4,4''-decyloxy-p-terphenyl-2'-ylmethyl) carbonate, C₇₉H₁₁₀O₇, (I), has been determined at 123 K. It is a new type of twin mesogen. No two adjacent aromatic rings are coplanar and the four decyloxy side chains are maximally extended. Molecules of the compound are packed along the crystallographic a axis. The molecular arrangement is a precursor of a smectic A phase.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100003279/qb0192sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270100003279/qb0192Isup2.hkl Contains datablock I

CCDC reference: 144715

Experimental top

Transparent plate shaped crystals were obtained by means of slow evaporation from a solution of the compound in methanol at 25°.

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1998); program(s) used to solve structure: SHELXS93 (Sheldrick, 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP (Zsolnai & Huttner, 1994); software used to prepare material for publication: SHELXL97.

Bis-[(4,4"-didecyloxy-p-terphenyl-2'-yl)methyl]carbonate top

Crystal data top

C₇₉H₁₁₀O₇	D_x = 1.129 Mg m⁻³
M_r = 1171.67	Melting point: 105° K
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 33.654 (9) Å	Cell parameters from 4620 reflections
b = 30.229 (8) Å	θ = 1.2–26.4°
c = 6.798 (2) Å	µ = 0.07 mm⁻¹
β = 94.74 (1)°	T = 123 K
V = 6892.3 (3) Å³	Plate, colourless
Z = 4	0.4 × 0.10 × 0.02 mm
F(000) = 2560

Data collection top

Bruker 1K CCD area-detector diffractometer	6169 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.179
Graphite monochromator	θ_max = 29.1°, θ_min = 1.2°
ϕ and ω scans	h = −45→45
79109 measured reflections	k = −40→40
17107 independent reflections	l = −9→9

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)] = 0.071	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.130	H-atom parameters constrained
S = 1.02	Calculated w = 1/[σ²(F_o²) + (0.0576P)² + 3.1481P] where P = (F_o² + 2F_c²)/3
14105 reflections	(Δ/σ)_max = −0.085
775 parameters	Δρ_max = 0.29 e Å⁻³
48 restraints	Δρ_min = −0.28 e Å⁻³

Crystal data top

C₇₉H₁₁₀O₇	V = 6892.3 (3) Å³
M_r = 1171.67	Z = 4
Monoclinic, P2₁/c	Mo Kα radiation
a = 33.654 (9) Å	µ = 0.07 mm⁻¹
b = 30.229 (8) Å	T = 123 K
c = 6.798 (2) Å	0.4 × 0.10 × 0.02 mm
β = 94.74 (1)°

Data collection top

Bruker 1K CCD area-detector diffractometer	6169 reflections with I > 2σ(I)
79109 measured reflections	R_int = 0.179
17107 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.071	48 restraints
wR(F²) = 0.130	H-atom parameters constrained
S = 1.02	Δρ_max = 0.29 e Å⁻³
14105 reflections	Δρ_min = −0.28 e Å⁻³
775 parameters

Special details top

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.

Refinement. Refinement on F² for ALL reflections except for 3002 with very negative F² or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses of fit S are based on F², conventional R- factors R are based on F, with F set to zero for negative F². The observed criterion of F² > σ(F²) is used only for calculating _R_factor_obs 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
O1	0.34159 (4)	0.69363 (5)	0.8342 (2)	0.0271 (4)
O2	0.74191 (4)	0.68854 (5)	1.6701 (2)	0.0287 (4)
O3	0.37072 (4)	0.41731 (5)	1.2353 (2)	0.0241 (4)
O4	0.77545 (4)	0.43772 (5)	1.9784 (2)	0.0282 (4)
O5	0.56110 (4)	0.57962 (4)	1.1894 (2)	0.0198 (4)
O6	0.61162 (4)	0.53044 (4)	1.1870 (2)	0.0223 (4)
O7	0.54632 (4)	0.51066 (4)	1.1633 (2)	0.0200 (4)
C1	0.33308 (7)	0.67900 (7)	0.6349 (3)	0.0274 (6)
H1A	0.33969	0.64722	0.6243	0.033*
H1B	0.34947	0.69580	0.5462	0.033*
C2	0.28949 (7)	0.68619 (8)	0.5747 (4)	0.0320 (7)
H2A	0.28131	0.71548	0.6224	0.038*
H2B	0.27362	0.66334	0.6372	0.038*
C3	0.28086 (7)	0.68396 (8)	0.3522 (3)	0.0311 (7)
H3A	0.29354	0.70966	0.2923	0.037*
H3B	0.29323	0.65684	0.3031	0.037*
C4	0.23683 (7)	0.68375 (8)	0.2843 (4)	0.0350 (7)
H4A	0.22392	0.70923	0.3447	0.042*
H4B	0.22469	0.65643	0.3328	0.042*
C5	0.22826 (7)	0.68616 (8)	0.0621 (4)	0.0377 (8)
H5A	0.24224	0.66144	0.0017	0.045*
H5B	0.23947	0.71410	0.0147	0.045*
C6	0.18425 (7)	0.68403 (8)	−0.0093 (4)	0.0398 (8)
H6A	0.16990	0.70789	0.0552	0.048*
H6B	0.17322	0.65541	0.0314	0.048*
C7	0.17679 (7)	0.68879 (8)	−0.2322 (4)	0.0408 (8)
H7A	0.18843	0.71715	−0.2721	0.049*
H7B	0.19101	0.66468	−0.2956	0.049*
C8	0.13313 (8)	0.68757 (9)	−0.3101 (4)	0.0491 (9)
H8A	0.11885	0.71214	−0.2503	0.059*
H8B	0.12117	0.65946	−0.2691	0.059*
C9	0.12738 (8)	0.69146 (9)	−0.5338 (4)	0.0545 (9)
H9A	0.14028	0.71902	−0.5747	0.065*
H9B	0.14095	0.66630	−0.5932	0.065*
C10	0.08389 (9)	0.69190 (11)	−0.6139 (5)	0.0763 (12)
H10A	0.08221	0.69445	−0.7581	0.114*
H10B	0.07036	0.71715	−0.5585	0.114*
H10C	0.07103	0.66438	−0.5769	0.114*
C11	0.74911 (7)	0.69651 (8)	1.8775 (3)	0.0283 (7)
H11A	0.73147	0.67761	1.9514	0.034*
H11B	0.74349	0.72784	1.9073	0.034*
C12	0.79222 (7)	0.68592 (8)	1.9378 (3)	0.0289 (7)
H12A	0.80966	0.70591	1.8681	0.035*
H12B	0.79804	0.65512	1.8998	0.035*
C13	0.80093 (7)	0.69145 (8)	2.1614 (3)	0.0309 (7)
H13A	0.79311	0.72167	2.1989	0.037*
H13B	0.78427	0.67027	2.2293	0.037*
C14	0.84445 (7)	0.68404 (8)	2.2332 (3)	0.0301 (7)
H14A	0.85236	0.65385	2.1956	0.036*
H14B	0.86116	0.70531	2.1661	0.036*
C15	0.85257 (7)	0.68943 (8)	2.4545 (4)	0.0370 (7)
H15A	0.84414	0.71946	2.4915	0.044*
H15B	0.83595	0.66792	2.5208	0.044*
C16	0.89572 (7)	0.68288 (9)	2.5311 (4)	0.0417 (8)
H16A	0.91238	0.70456	2.4661	0.050*
H16B	0.90428	0.65291	2.4937	0.050*
C17	0.90317 (8)	0.68806 (9)	2.7533 (4)	0.0455 (8)
H17A	0.89315	0.71740	2.7909	0.055*
H17B	0.88747	0.66535	2.8176	0.055*
C18	0.94614 (9)	0.68402 (10)	2.8324 (4)	0.0626 (10)
H18A	0.96197	0.70729	2.7726	0.075*
H18B	0.95659	0.65494	2.7939	0.075*
C19	0.95124 (9)	0.68850 (11)	3.0592 (5)	0.0715 (11)
H19A	0.93883	0.71655	3.0977	0.086*
H19B	0.93693	0.66391	3.1187	0.086*
C20	0.99371 (10)	0.68794 (14)	3.1403 (6)	0.105 (2)
H20A	0.99509	0.69088	3.2843	0.158*
H20B	1.00796	0.71262	3.0845	0.158*
H20C	1.00605	0.65995	3.1055	0.158*
C21	0.34653 (6)	0.45616 (7)	1.2493 (4)	0.0279 (6)
H21A	0.35638	0.48018	1.1670	0.033*
H21B	0.34768	0.46653	1.3878	0.033*
C22	0.30429 (6)	0.44422 (8)	1.1778 (3)	0.0274 (7)
H22A	0.28604	0.46699	1.2238	0.033*
H22B	0.29737	0.41563	1.2372	0.033*
C23	0.29776 (6)	0.44052 (8)	0.9529 (3)	0.0278 (7)
H23A	0.30918	0.46694	0.8925	0.033*
H23B	0.31216	0.41422	0.9089	0.033*
C24	0.25368 (7)	0.43665 (8)	0.8800 (3)	0.0264 (6)
H24A	0.24308	0.40851	0.9287	0.032*
H24B	0.23882	0.46115	0.9370	0.032*
C25	0.24625 (7)	0.43803 (7)	0.6558 (3)	0.0286 (7)
H25A	0.25805	0.46549	0.6067	0.034*
H25B	0.26007	0.41269	0.5993	0.034*
C26	0.20223 (7)	0.43640 (8)	0.5823 (3)	0.0284 (7)
H26A	0.19062	0.40848	0.6277	0.034*
H26B	0.18824	0.46120	0.6420	0.034*
C27	0.19493 (7)	0.43923 (8)	0.3591 (3)	0.0277 (7)
H27A	0.20905	0.41444	0.3000	0.033*
H27B	0.20673	0.46711	0.3143	0.033*
C28	0.15129 (7)	0.43774 (8)	0.2813 (3)	0.0315 (7)
H28A	0.13692	0.46216	0.3416	0.038*
H28B	0.13953	0.40953	0.3223	0.038*
C29	0.14514 (7)	0.44169 (8)	0.0577 (4)	0.0336 (7)
H29A	0.15729	0.46977	0.0176	0.040*
H29B	0.15961	0.41720	−0.0016	0.040*
C30	0.10209 (8)	0.44065 (9)	−0.0268 (4)	0.0495 (9)
H30A	0.10099	0.44337	−0.1708	0.074*
H30B	0.08754	0.46529	0.0275	0.074*
H30C	0.08987	0.41261	0.0082	0.074*
C31	0.78218 (6)	0.43497 (8)	2.1890 (3)	0.0257 (6)
H31A	0.77199	0.40644	2.2356	0.031*
H31B	0.76784	0.45919	2.2510	0.031*
C32	0.82638 (7)	0.43861 (8)	2.2464 (3)	0.0277 (7)
H32A	0.83640	0.46703	2.1976	0.033*
H32B	0.84050	0.41435	2.1835	0.033*
C33	0.83528 (6)	0.43613 (8)	2.4705 (3)	0.0263 (6)
H33A	0.82160	0.46095	2.5318	0.032*
H33B	0.82406	0.40824	2.5186	0.032*
C34	0.87967 (6)	0.43800 (8)	2.5383 (3)	0.0284 (7)
H34A	0.89368	0.41420	2.4717	0.034*
H34B	0.89063	0.46666	2.4976	0.034*
C35	0.88788 (7)	0.43285 (8)	2.7607 (3)	0.0323 (7)
H35A	0.87791	0.40358	2.7997	0.039*
H35B	0.87261	0.45570	2.8266	0.039*
C36	0.93188 (7)	0.43675 (9)	2.8357 (3)	0.0334 (7)
H36A	0.94746	0.41474	2.7664	0.040*
H36B	0.94165	0.46653	2.8030	0.040*
C37	0.93908 (7)	0.42945 (9)	3.0569 (4)	0.0398 (8)
H37A	0.93202	0.39853	3.0870	0.048*
H37B	0.92105	0.44908	3.1248	0.048*
C38	0.98193 (7)	0.43812 (9)	3.1402 (4)	0.0406 (8)
H38A	1.00020	0.41991	3.0669	0.049*
H38B	0.98846	0.46958	3.1186	0.049*
C39	0.98896 (8)	0.42784 (10)	3.3572 (4)	0.0517 (9)
H39A	0.98386	0.39596	3.3768	0.062*
H39B	0.96936	0.44458	3.4287	0.062*
C40	1.03084 (8)	0.43871 (11)	3.4492 (4)	0.0623 (10)
H40A	1.03279	0.43103	3.5898	0.093*
H40B	1.03601	0.47039	3.4344	0.093*
H40C	1.05054	0.42167	3.3825	0.093*
C41	0.38082 (6)	0.69201 (6)	0.9073 (3)	0.0210 (6)
C42	0.39019 (6)	0.71267 (7)	1.0882 (3)	0.0212 (6)
H42A	0.36962	0.72602	1.1553	0.025*
C43	0.42903 (6)	0.71400 (7)	1.1713 (3)	0.0202 (6)
H43A	0.43485	0.72877	1.2936	0.024*
C44	0.46014 (6)	0.69385 (6)	1.0778 (3)	0.0194 (6)
C45	0.44967 (6)	0.67219 (7)	0.8987 (3)	0.0196 (6)
H45A	0.46992	0.65775	0.8333	0.024*
C46	0.41098 (6)	0.67110 (7)	0.8139 (3)	0.0221 (6)
H46A	0.40495	0.65614	0.6922	0.027*
C47	0.50213 (6)	0.69464 (6)	1.1623 (3)	0.0163 (6)
C48	0.51773 (6)	0.73017 (7)	1.2761 (3)	0.0193 (6)
H48A	0.50114	0.75458	1.3016	0.023*
C49	0.55730 (6)	0.72990 (6)	1.3516 (3)	0.0198 (6)
H49A	0.56739	0.75465	1.4260	0.024*
C50	0.58287 (6)	0.69446 (6)	1.3221 (3)	0.0193 (6)
C51	0.56667 (6)	0.65764 (6)	1.2159 (3)	0.0163 (5)
C52	0.52743 (6)	0.65909 (6)	1.1341 (3)	0.0176 (6)
H52A	0.51745	0.63487	1.0558	0.021*
C53	0.62472 (6)	0.69486 (6)	1.4100 (3)	0.0189 (6)
C54	0.63390 (6)	0.71046 (7)	1.6001 (3)	0.0216 (6)
H54A	0.61306	0.72241	1.6699	0.026*
C55	0.67221 (6)	0.70939 (7)	1.6929 (3)	0.0234 (6)
H55A	0.67731	0.72010	1.8239	0.028*
C56	0.70304 (6)	0.69241 (7)	1.5912 (3)	0.0227 (6)
C57	0.69499 (6)	0.67823 (7)	1.3985 (3)	0.0229 (6)
H57A	0.71606	0.66748	1.3269	0.028*
C58	0.65654 (6)	0.67955 (7)	1.3092 (3)	0.0213 (6)
H58A	0.65168	0.66984	1.1765	0.026*
C59	0.41126 (6)	0.42174 (6)	1.2818 (3)	0.0186 (6)
C60	0.43178 (6)	0.38227 (7)	1.3179 (3)	0.0206 (6)
H60A	0.41792	0.35489	1.3067	0.025*
C61	0.47235 (6)	0.38287 (7)	1.3702 (3)	0.0198 (6)
H61A	0.48586	0.35588	1.4018	0.024*
C62	0.49387 (6)	0.42249 (6)	1.3775 (3)	0.0181 (6)
C63	0.47294 (6)	0.46151 (7)	1.3356 (3)	0.0197 (6)
H63A	0.48705	0.48874	1.3369	0.024*
C64	0.43183 (6)	0.46158 (7)	1.2920 (3)	0.0213 (6)
H64A	0.41793	0.48870	1.2694	0.026*
C65	0.53716 (6)	0.42239 (6)	1.4467 (3)	0.0195 (6)
C66	0.54877 (6)	0.40077 (7)	1.6237 (3)	0.0242 (6)
H66A	0.52920	0.38564	1.6910	0.029*
C67	0.58791 (6)	0.40070 (7)	1.7041 (3)	0.0217 (6)
H67A	0.59470	0.38498	1.8231	0.026*
C68	0.61760 (6)	0.42332 (6)	1.6133 (3)	0.0176 (6)
C69	0.60633 (6)	0.44343 (6)	1.4322 (3)	0.0190 (6)
H69A	0.62615	0.45787	1.3639	0.023*
C70	0.56705 (6)	0.44313 (6)	1.3479 (3)	0.0180 (6)
C71	0.65906 (6)	0.42628 (7)	1.7091 (3)	0.0209 (6)
C72	0.66633 (6)	0.42003 (7)	1.9123 (3)	0.0271 (6)
H72A	0.64470	0.41330	1.9886	0.032*
C73	0.70480 (6)	0.42348 (7)	2.0058 (3)	0.0265 (6)
H73A	0.70901	0.41882	2.1442	0.032*
C74	0.73650 (6)	0.43355 (7)	1.8994 (3)	0.0230 (6)
C75	0.72999 (6)	0.43971 (7)	1.6976 (3)	0.0257 (6)
H75A	0.75180	0.44621	1.6222	0.031*
C76	0.69183 (6)	0.43644 (7)	1.6048 (3)	0.0223 (6)
H76A	0.68792	0.44126	1.4665	0.027*
C77	0.58995 (6)	0.61501 (6)	1.2012 (3)	0.0175 (6)
H77A	0.60501	0.61529	1.0822	0.021*
H77B	0.60904	0.61125	1.3188	0.021*
C78	0.57688 (6)	0.53924 (7)	1.1812 (3)	0.0182 (6)
C79	0.55773 (6)	0.46419 (6)	1.1482 (3)	0.0186 (6)
H79A	0.58144	0.46203	1.0717	0.022*
H79B	0.53572	0.44772	1.0756	0.022*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
O1	0.0205 (8)	0.0309 (9)	0.0288 (9)	0.0012 (7)	−0.0052 (7)	−0.0057 (7)
O2	0.0227 (8)	0.0386 (9)	0.0242 (9)	0.0026 (7)	−0.0031 (7)	−0.0025 (8)
O3	0.0185 (8)	0.0237 (8)	0.0294 (9)	0.0006 (7)	−0.0015 (7)	−0.0016 (7)
O4	0.0202 (8)	0.0406 (9)	0.0230 (9)	0.0006 (7)	−0.0041 (7)	0.0021 (8)
O5	0.0203 (8)	0.0124 (7)	0.0264 (9)	0.0008 (6)	0.0003 (7)	0.0013 (6)
O6	0.0180 (8)	0.0190 (8)	0.0299 (9)	0.0026 (6)	0.0025 (7)	0.0012 (7)
O7	0.0212 (8)	0.0142 (7)	0.0244 (9)	−0.0005 (6)	0.0007 (7)	0.0025 (7)
C1	0.0276 (13)	0.0277 (13)	0.0259 (14)	0.0014 (11)	−0.0046 (11)	−0.0067 (11)
C2	0.0258 (13)	0.0279 (13)	0.041 (2)	0.0026 (11)	−0.0071 (12)	−0.0071 (12)
C3	0.0322 (14)	0.0249 (13)	0.034 (2)	0.0005 (11)	−0.0089 (12)	0.0010 (11)
C4	0.0293 (14)	0.0313 (14)	0.042 (2)	0.0067 (11)	−0.0108 (13)	−0.0081 (12)
C5	0.041 (2)	0.0312 (14)	0.039 (2)	0.0044 (12)	−0.0129 (13)	−0.0011 (12)
C6	0.041 (2)	0.0347 (14)	0.041 (2)	0.0089 (12)	−0.0162 (13)	−0.0091 (13)
C7	0.044 (2)	0.0327 (14)	0.042 (2)	0.0038 (13)	−0.0179 (14)	−0.0053 (13)
C8	0.052 (2)	0.0363 (15)	0.054 (2)	0.0110 (14)	−0.024 (2)	−0.0143 (14)
C9	0.068 (2)	0.040 (2)	0.050 (2)	0.0027 (15)	−0.028 (2)	−0.0009 (14)
C10	0.070 (2)	0.072 (2)	0.078 (2)	0.006 (2)	−0.046 (2)	−0.004 (2)
C11	0.0236 (13)	0.0342 (13)	0.0262 (14)	0.0018 (11)	−0.0036 (11)	−0.0038 (11)
C12	0.0266 (13)	0.0271 (13)	0.0324 (15)	0.0005 (11)	−0.0024 (12)	0.0002 (11)
C13	0.0297 (14)	0.0340 (13)	0.0279 (15)	0.0045 (11)	−0.0045 (12)	−0.0028 (11)
C14	0.0295 (13)	0.0287 (13)	0.0307 (15)	−0.0005 (11)	−0.0057 (12)	0.0014 (11)
C15	0.041 (2)	0.0348 (14)	0.034 (2)	0.0037 (12)	−0.0084 (13)	−0.0048 (12)
C16	0.040 (2)	0.044 (2)	0.039 (2)	−0.0044 (13)	−0.0108 (14)	0.0038 (13)
C17	0.049 (2)	0.047 (2)	0.037 (2)	0.0011 (14)	−0.0165 (14)	−0.0035 (14)
C18	0.059 (2)	0.071 (2)	0.052 (2)	−0.004 (2)	−0.029 (2)	0.003 (2)
C19	0.062 (2)	0.092 (2)	0.056 (2)	0.000 (2)	−0.023 (2)	−0.004 (2)
C20	0.063 (2)	0.152 (4)	0.096 (3)	0.011 (3)	−0.022 (2)	−0.023 (3)
C21	0.0268 (13)	0.0289 (13)	0.0276 (14)	0.0072 (11)	−0.0001 (11)	−0.0048 (11)
C22	0.0186 (12)	0.0341 (14)	0.0299 (14)	0.0021 (10)	0.0034 (11)	−0.0051 (11)
C23	0.0216 (13)	0.0346 (13)	0.0271 (14)	−0.0002 (11)	0.0019 (11)	−0.0045 (11)
C24	0.0278 (13)	0.0304 (13)	0.0210 (13)	−0.0012 (11)	0.0012 (11)	−0.0010 (11)
C25	0.0264 (13)	0.0249 (12)	0.0342 (15)	−0.0004 (11)	0.0015 (12)	0.0007 (11)
C26	0.0293 (14)	0.0300 (13)	0.0256 (14)	−0.0010 (11)	0.0011 (12)	−0.0030 (11)
C27	0.0255 (13)	0.0304 (13)	0.0270 (14)	0.0016 (11)	0.0017 (11)	−0.0046 (11)
C28	0.0326 (14)	0.0321 (13)	0.0289 (15)	0.0004 (11)	−0.0025 (12)	0.0047 (11)
C29	0.0335 (14)	0.0373 (14)	0.0287 (15)	0.0035 (12)	−0.0046 (12)	0.0021 (12)
C30	0.041 (2)	0.059 (2)	0.045 (2)	0.0047 (14)	−0.0157 (15)	−0.0049 (15)
C31	0.0256 (13)	0.0310 (13)	0.0195 (13)	0.0006 (10)	−0.0051 (11)	0.0001 (10)
C32	0.0268 (13)	0.0267 (12)	0.0286 (14)	0.0007 (11)	−0.0032 (12)	−0.0014 (11)
C33	0.0214 (12)	0.0321 (13)	0.0250 (14)	−0.0021 (11)	−0.0001 (11)	0.0007 (11)
C34	0.0252 (13)	0.0321 (13)	0.0272 (14)	−0.0013 (11)	−0.0019 (12)	−0.0031 (11)
C35	0.0302 (14)	0.0396 (14)	0.0268 (14)	−0.0003 (12)	−0.0001 (12)	−0.0018 (12)
C36	0.0238 (13)	0.050 (2)	0.0253 (15)	0.0012 (12)	−0.0036 (12)	−0.0008 (12)
C37	0.0318 (15)	0.061 (2)	0.0259 (15)	−0.0010 (13)	−0.0035 (13)	0.0026 (13)
C38	0.0303 (15)	0.066 (2)	0.0251 (15)	−0.0026 (13)	−0.0017 (13)	0.0005 (14)
C39	0.033 (2)	0.087 (2)	0.034 (2)	0.000 (2)	−0.0083 (14)	0.001 (2)
C40	0.044 (2)	0.103 (3)	0.037 (2)	−0.005 (2)	−0.013 (2)	−0.001 (2)
C41	0.0192 (12)	0.0193 (11)	0.0244 (13)	−0.0029 (10)	0.0009 (11)	0.0024 (10)
C42	0.0213 (12)	0.0186 (11)	0.0243 (13)	0.0035 (10)	0.0055 (11)	−0.0002 (10)
C43	0.0211 (12)	0.0171 (11)	0.0224 (13)	0.0000 (10)	0.0014 (10)	−0.0007 (10)
C44	0.0222 (12)	0.0129 (10)	0.0230 (13)	−0.0019 (9)	0.0013 (10)	0.0013 (10)
C45	0.0202 (12)	0.0183 (11)	0.0209 (13)	0.0002 (9)	0.0054 (10)	0.0015 (10)
C46	0.0233 (12)	0.0215 (12)	0.0214 (13)	−0.0004 (10)	0.0006 (11)	−0.0007 (10)
C47	0.0188 (11)	0.0149 (11)	0.0154 (12)	−0.0019 (9)	0.0034 (10)	0.0038 (9)
C48	0.0214 (12)	0.0196 (11)	0.0170 (12)	0.0026 (10)	0.0029 (10)	−0.0011 (10)
C49	0.0263 (12)	0.0169 (11)	0.0165 (12)	−0.0032 (10)	0.0040 (10)	−0.0011 (10)
C50	0.0209 (12)	0.0190 (11)	0.0184 (13)	−0.0009 (10)	0.0035 (10)	0.0032 (9)
C51	0.0180 (11)	0.0177 (11)	0.0135 (12)	0.0004 (9)	0.0035 (10)	0.0017 (9)
C52	0.0221 (12)	0.0162 (11)	0.0143 (12)	−0.0043 (9)	−0.0001 (10)	−0.0007 (9)
C53	0.0226 (12)	0.0141 (11)	0.0197 (13)	−0.0024 (9)	−0.0008 (10)	−0.0019 (9)
C54	0.0193 (12)	0.0167 (11)	0.0285 (14)	−0.0010 (10)	0.0004 (11)	−0.0020 (10)
C55	0.0331 (13)	0.0178 (11)	0.0189 (13)	−0.0049 (10)	0.0002 (11)	−0.0025 (10)
C56	0.0176 (12)	0.0205 (11)	0.0295 (14)	−0.0022 (10)	−0.0020 (11)	0.0018 (10)
C57	0.0215 (12)	0.0194 (12)	0.0283 (14)	0.0007 (10)	0.0047 (11)	−0.0029 (10)
C58	0.0250 (12)	0.0207 (12)	0.0186 (13)	−0.0018 (10)	0.0037 (11)	−0.0002 (10)
C59	0.0170 (11)	0.0254 (12)	0.0132 (12)	−0.0007 (10)	0.0006 (10)	−0.0012 (10)
C60	0.0251 (12)	0.0196 (11)	0.0179 (13)	−0.0058 (10)	0.0050 (10)	−0.0014 (10)
C61	0.0225 (12)	0.0188 (11)	0.0181 (13)	−0.0005 (10)	0.0013 (10)	0.0026 (10)
C62	0.0225 (12)	0.0216 (11)	0.0107 (12)	0.0014 (10)	0.0043 (10)	−0.0001 (9)
C63	0.0238 (12)	0.0195 (11)	0.0156 (12)	−0.0049 (10)	0.0013 (10)	0.0000 (10)
C64	0.0225 (12)	0.0226 (12)	0.0190 (13)	0.0041 (10)	0.0025 (10)	0.0010 (10)
C65	0.0219 (12)	0.0157 (11)	0.0206 (13)	0.0012 (10)	0.0013 (10)	−0.0010 (10)
C66	0.0258 (13)	0.0225 (12)	0.0250 (14)	−0.0026 (10)	0.0059 (11)	0.0044 (10)
C67	0.0239 (13)	0.0204 (12)	0.0200 (13)	0.0004 (10)	−0.0036 (11)	0.0041 (10)
C68	0.0164 (11)	0.0150 (11)	0.0209 (13)	0.0008 (9)	−0.0008 (10)	−0.0012 (10)
C69	0.0233 (12)	0.0127 (11)	0.0215 (13)	−0.0007 (9)	0.0060 (11)	−0.0045 (9)
C70	0.0231 (12)	0.0137 (11)	0.0171 (12)	0.0020 (9)	0.0006 (10)	−0.0012 (9)
C71	0.0227 (12)	0.0152 (11)	0.0244 (13)	0.0020 (10)	−0.0010 (11)	−0.0024 (10)
C72	0.0238 (12)	0.0312 (13)	0.0264 (14)	0.0010 (11)	0.0034 (11)	0.0005 (11)
C73	0.0258 (13)	0.0338 (13)	0.0190 (13)	0.0030 (11)	−0.0031 (11)	0.0009 (11)
C74	0.0161 (12)	0.0226 (12)	0.0299 (14)	−0.0007 (10)	−0.0010 (11)	−0.0012 (11)
C75	0.0205 (12)	0.0330 (13)	0.0234 (14)	0.0002 (10)	0.0009 (11)	0.0021 (11)
C76	0.0276 (13)	0.0218 (12)	0.0174 (13)	0.0006 (10)	0.0014 (11)	0.0003 (10)
C77	0.0199 (11)	0.0136 (10)	0.0190 (12)	−0.0029 (9)	0.0011 (10)	0.0019 (9)
C78	0.0221 (12)	0.0216 (12)	0.0111 (12)	0.0018 (10)	0.0024 (10)	−0.0001 (9)
C79	0.0225 (12)	0.0102 (10)	0.0230 (13)	0.0014 (9)	0.0002 (10)	−0.0014 (9)

Geometric parameters (Å, º) top

O1—C41	1.373 (2)	C30—H30B	0.98
O1—C1	1.432 (3)	C30—H30C	0.98
O2—C56	1.377 (2)	C31—C32	1.511 (3)
O2—C11	1.431 (3)	C31—H31A	0.99
O3—C59	1.381 (2)	C31—H31B	0.99
O3—C21	1.437 (2)	C32—C33	1.530 (3)
O4—C74	1.381 (2)	C32—H32A	0.99
O4—C31	1.433 (3)	C32—H32B	0.99
O5—C78	1.334 (2)	C33—C34	1.528 (3)
O5—C77	1.442 (2)	C33—H33A	0.99
O6—C78	1.196 (2)	C33—H33B	0.99
O7—C78	1.341 (2)	C34—C35	1.523 (3)
O7—C79	1.462 (2)	C34—H34A	0.99
C1—C2	1.506 (3)	C34—H34B	0.99
C1—H1A	0.99	C35—C36	1.530 (3)
C1—H1B	0.99	C35—H35A	0.99
C2—C3	1.518 (3)	C35—H35B	0.99
C2—H2A	0.99	C36—C37	1.519 (3)
C2—H2B	0.99	C36—H36A	0.99
C3—C4	1.515 (3)	C36—H36B	0.99
C3—H3A	0.99	C37—C38	1.528 (3)
C3—H3B	0.99	C37—H37A	0.99
C4—C5	1.515 (3)	C37—H37B	0.99
C4—H4A	0.99	C38—C39	1.507 (3)
C4—H4B	0.99	C38—H38A	0.99
C5—C6	1.521 (3)	C38—H38B	0.99
C5—H5A	0.99	C39—C40	1.530 (4)
C5—H5B	0.99	C39—H39A	0.99
C6—C7	1.522 (3)	C39—H39B	0.99
C6—H6A	0.99	C40—H40A	0.98
C6—H6B	0.99	C40—H40B	0.98
C7—C8	1.521 (3)	C40—H40C	0.98
C7—H7A	0.99	C41—C42	1.392 (3)
C7—H7B	0.99	C41—C46	1.393 (3)
C8—C9	1.522 (4)	C42—C43	1.381 (3)
C8—H8A	0.99	C42—H42A	0.95
C8—H8B	0.99	C43—C44	1.407 (3)
C9—C10	1.519 (4)	C43—H43A	0.95
C9—H9A	0.99	C44—C45	1.402 (3)
C9—H9B	0.99	C44—C47	1.481 (3)
C10—H10A	0.98	C45—C46	1.380 (3)
C10—H10B	0.98	C45—H45A	0.95
C10—H10C	0.98	C46—H46A	0.95
C11—C12	1.509 (3)	C47—C52	1.394 (3)
C11—H11A	0.99	C47—C48	1.400 (3)
C11—H11B	0.99	C48—C49	1.387 (3)
C12—C13	1.533 (3)	C48—H48A	0.95
C12—H12A	0.99	C49—C50	1.399 (3)
C12—H12B	0.99	C49—H49A	0.95
C13—C14	1.522 (3)	C50—C51	1.411 (3)
C13—H13A	0.99	C50—C53	1.484 (3)
C13—H13B	0.99	C51—C52	1.391 (3)
C14—C15	1.515 (3)	C51—C77	1.516 (3)
C14—H14A	0.99	C52—H52A	0.95
C14—H14B	0.99	C53—C54	1.387 (3)
C15—C16	1.515 (3)	C53—C58	1.397 (3)
C15—H15A	0.99	C54—C55	1.388 (3)
C15—H15B	0.99	C54—H54A	0.95
C16—C17	1.519 (3)	C55—C56	1.391 (3)
C16—H16A	0.99	C55—H55A	0.95
C16—H16B	0.99	C56—C57	1.384 (3)
C17—C18	1.506 (4)	C57—C58	1.384 (3)
C17—H17A	0.99	C57—H57A	0.95
C17—H17B	0.99	C58—H58A	0.95
C18—C19	1.543 (4)	C59—C64	1.388 (3)
C18—H18A	0.99	C59—C60	1.390 (3)
C18—H18B	0.99	C60—C61	1.382 (3)
C19—C20	1.489 (4)	C60—H60A	0.95
C19—H19A	0.99	C61—C62	1.398 (3)
C19—H19B	0.99	C61—H61A	0.95
C20—H20A	0.98	C62—C63	1.391 (3)
C20—H20B	0.98	C62—C65	1.494 (3)
C20—H20C	0.98	C63—C64	1.391 (3)
C21—C22	1.508 (3)	C63—H63A	0.95
C21—H21A	0.99	C64—H64A	0.95
C21—H21B	0.99	C65—C66	1.396 (3)
C22—C23	1.531 (3)	C65—C70	1.403 (3)
C22—H22A	0.99	C66—C67	1.384 (3)
C22—H22B	0.99	C66—H66A	0.95
C23—C24	1.529 (3)	C67—C68	1.396 (3)
C23—H23A	0.99	C67—H67A	0.95
C23—H23B	0.99	C68—C69	1.397 (3)
C24—C25	1.525 (3)	C68—C71	1.493 (3)
C24—H24A	0.99	C69—C70	1.397 (3)
C24—H24B	0.99	C69—H69A	0.95
C25—C26	1.525 (3)	C70—C79	1.508 (3)
C25—H25A	0.99	C71—C76	1.393 (3)
C25—H25B	0.99	C71—C72	1.396 (3)
C26—C27	1.520 (3)	C72—C73	1.398 (3)
C26—H26A	0.99	C72—H72A	0.95
C26—H26B	0.99	C73—C74	1.372 (3)
C27—C28	1.520 (3)	C73—H73A	0.95
C27—H27A	0.99	C74—C75	1.384 (3)
C27—H27B	0.99	C75—C76	1.387 (3)
C28—C29	1.521 (3)	C75—H75A	0.95
C28—H28A	0.99	C76—H76A	0.95
C28—H28B	0.99	C77—H77A	0.99
C29—C30	1.514 (3)	C77—H77B	0.99
C29—H29A	0.99	C79—H79A	0.99
C29—H29B	0.99	C79—H79B	0.99
C30—H30A	0.98

C41—O1—C1	116.3 (2)	H30B—C30—H30C	109.5
C56—O2—C11	116.6 (2)	O4—C31—C32	109.0 (2)
C59—O3—C21	117.4 (2)	O4—C31—H31A	109.89 (11)
C74—O4—C31	116.7 (2)	C32—C31—H31A	109.89 (12)
C78—O5—C77	114.4 (2)	O4—C31—H31B	109.90 (11)
C78—O7—C79	114.9 (2)	C32—C31—H31B	109.89 (12)
O1—C1—C2	109.1 (2)	H31A—C31—H31B	108.3
O1—C1—H1A	109.86 (11)	C31—C32—C33	111.2 (2)
C2—C1—H1A	109.86 (12)	C31—C32—H32A	109.40 (12)
O1—C1—H1B	109.87 (11)	C33—C32—H32A	109.40 (12)
C2—C1—H1B	109.87 (13)	C31—C32—H32B	109.40 (12)
H1A—C1—H1B	108.3	C33—C32—H32B	109.39 (12)
C1—C2—C3	111.5 (2)	H32A—C32—H32B	108.0
C1—C2—H2A	109.32 (12)	C34—C33—C32	113.9 (2)
C3—C2—H2A	109.32 (12)	C34—C33—H33A	108.78 (12)
C1—C2—H2B	109.33 (13)	C32—C33—H33A	108.78 (12)
C3—C2—H2B	109.33 (12)	C34—C33—H33B	108.79 (12)
H2A—C2—H2B	108.0	C32—C33—H33B	108.79 (12)
C4—C3—C2	114.0 (2)	H33A—C33—H33B	107.7
C4—C3—H3A	108.76 (13)	C35—C34—C33	112.9 (2)
C2—C3—H3A	108.77 (12)	C35—C34—H34A	109.01 (13)
C4—C3—H3B	108.77 (13)	C33—C34—H34A	109.01 (12)
C2—C3—H3B	108.76 (12)	C35—C34—H34B	109.02 (13)
H3A—C3—H3B	107.7	C33—C34—H34B	109.02 (12)
C3—C4—C5	113.9 (2)	H34A—C34—H34B	107.8
C3—C4—H4A	108.79 (13)	C34—C35—C36	114.5 (2)
C5—C4—H4A	108.79 (13)	C34—C35—H35A	108.65 (13)
C3—C4—H4B	108.78 (13)	C36—C35—H35A	108.65 (13)
C5—C4—H4B	108.78 (13)	C34—C35—H35B	108.64 (13)
H4A—C4—H4B	107.7	C36—C35—H35B	108.64 (13)
C4—C5—C6	114.6 (2)	H35A—C35—H35B	107.6
C4—C5—H5A	108.62 (13)	C37—C36—C35	112.9 (2)
C6—C5—H5A	108.62 (13)	C37—C36—H36A	109.00 (14)
C4—C5—H5B	108.61 (13)	C35—C36—H36A	109.00 (13)
C6—C5—H5B	108.61 (14)	C37—C36—H36B	109.00 (14)
H5A—C5—H5B	107.6	C35—C36—H36B	109.01 (13)
C5—C6—C7	112.9 (2)	H36A—C36—H36B	107.8
C5—C6—H6A	109.00 (13)	C36—C37—C38	114.2 (2)
C7—C6—H6A	109.01 (13)	C36—C37—H37A	108.70 (14)
C5—C6—H6B	108.99 (13)	C38—C37—H37A	108.70 (15)
C7—C6—H6B	108.99 (13)	C36—C37—H37B	108.69 (14)
H6A—C6—H6B	107.8	C38—C37—H37B	108.69 (14)
C8—C7—C6	114.8 (2)	H37A—C37—H37B	107.6
C8—C7—H7A	108.57 (14)	C39—C38—C37	113.3 (2)
C6—C7—H7A	108.56 (13)	C39—C38—H38A	108.93 (15)
C8—C7—H7B	108.57 (14)	C37—C38—H38A	108.92 (14)
C6—C7—H7B	108.57 (13)	C39—C38—H38B	108.9 (2)
H7A—C7—H7B	107.5	C37—C38—H38B	108.93 (15)
C7—C8—C9	112.7 (2)	H38A—C38—H38B	107.7
C7—C8—H8A	109.06 (14)	C38—C39—C40	114.9 (2)
C9—C8—H8A	109.06 (15)	C38—C39—H39A	108.5 (2)
C7—C8—H8B	109.06 (14)	C40—C39—H39A	108.5 (2)
C9—C8—H8B	109.06 (15)	C38—C39—H39B	108.54 (15)
H8A—C8—H8B	107.8	C40—C39—H39B	108.5 (2)
C10—C9—C8	113.5 (3)	H39A—C39—H39B	107.5
C10—C9—H9A	108.9 (2)	C39—C40—H40A	109.5 (2)
C8—C9—H9A	108.88 (15)	C39—C40—H40B	109.5 (2)
C10—C9—H9B	108.9 (2)	H40A—C40—H40B	109.5
C8—C9—H9B	108.88 (14)	C39—C40—H40C	109.5 (2)
H9A—C9—H9B	107.7	H40A—C40—H40C	109.5
C9—C10—H10A	109.5 (2)	H40B—C40—H40C	109.5
C9—C10—H10B	109.5 (2)	O1—C41—C42	116.4 (2)
H10A—C10—H10B	109.5	O1—C41—C46	124.5 (2)
C9—C10—H10C	109.5 (2)	C42—C41—C46	119.1 (2)
H10A—C10—H10C	109.5	C43—C42—C41	120.8 (2)
H10B—C10—H10C	109.5	C43—C42—H42A	119.60 (13)
O2—C11—C12	108.2 (2)	C41—C42—H42A	119.61 (12)
O2—C11—H11A	110.06 (11)	C42—C43—C44	121.1 (2)
C12—C11—H11A	110.05 (13)	C42—C43—H43A	119.43 (13)
O2—C11—H11B	110.05 (11)	C44—C43—H43A	119.44 (11)
C12—C11—H11B	110.06 (12)	C45—C44—C43	116.8 (2)
H11A—C11—H11B	108.4	C45—C44—C47	120.5 (2)
C11—C12—C13	110.3 (2)	C43—C44—C47	122.7 (2)
C11—C12—H12A	109.59 (13)	C46—C45—C44	122.3 (2)
C13—C12—H12A	109.59 (12)	C46—C45—H45A	118.84 (13)
C11—C12—H12B	109.60 (12)	C44—C45—H45A	118.84 (12)
C13—C12—H12B	109.60 (12)	C45—C46—C41	119.8 (2)
H12A—C12—H12B	108.1	C45—C46—H46A	120.10 (13)
C14—C13—C12	113.7 (2)	C41—C46—H46A	120.11 (12)
C14—C13—H13A	108.82 (12)	C52—C47—C48	117.5 (2)
C12—C13—H13A	108.82 (12)	C52—C47—C44	120.5 (2)
C14—C13—H13B	108.82 (13)	C48—C47—C44	121.9 (2)
C12—C13—H13B	108.82 (12)	C49—C48—C47	120.3 (2)
H13A—C13—H13B	107.7	C49—C48—H48A	119.84 (12)
C15—C14—C13	113.1 (2)	C47—C48—H48A	119.84 (11)
C15—C14—H14A	108.96 (13)	C48—C49—C50	122.3 (2)
C13—C14—H14A	108.96 (12)	C48—C49—H49A	118.85 (12)
C15—C14—H14B	108.97 (13)	C50—C49—H49A	118.85 (11)
C13—C14—H14B	108.96 (13)	C49—C50—C51	117.5 (2)
H14A—C14—H14B	107.8	C49—C50—C53	120.7 (2)
C16—C15—C14	114.6 (2)	C51—C50—C53	121.7 (2)
C16—C15—H15A	108.61 (14)	C52—C51—C50	119.6 (2)
C14—C15—H15A	108.61 (13)	C52—C51—C77	118.6 (2)
C16—C15—H15B	108.61 (14)	C50—C51—C77	121.6 (2)
C14—C15—H15B	108.62 (13)	C51—C52—C47	122.7 (2)
H15A—C15—H15B	107.6	C51—C52—H52A	118.67 (12)
C15—C16—C17	113.8 (2)	C47—C52—H52A	118.67 (11)
C15—C16—H16A	108.80 (14)	C54—C53—C58	116.7 (2)
C17—C16—H16A	108.80 (14)	C54—C53—C50	120.6 (2)
C15—C16—H16B	108.80 (14)	C58—C53—C50	122.7 (2)
C17—C16—H16B	108.80 (14)	C53—C54—C55	122.9 (2)
H16A—C16—H16B	107.7	C53—C54—H54A	118.57 (12)
C18—C17—C16	114.9 (2)	C55—C54—H54A	118.57 (13)
C18—C17—H17A	108.5 (2)	C54—C55—C56	119.1 (2)
C16—C17—H17A	108.53 (14)	C54—C55—H55A	120.46 (13)
C18—C17—H17B	108.5 (2)	C56—C55—H55A	120.47 (12)
C16—C17—H17B	108.53 (14)	O2—C56—C57	116.6 (2)
H17A—C17—H17B	107.5	O2—C56—C55	124.1 (2)
C17—C18—C19	112.0 (3)	C57—C56—C55	119.3 (2)
C17—C18—H18A	109.2 (2)	C58—C57—C56	120.6 (2)
C19—C18—H18A	109.2 (2)	C58—C57—H57A	119.70 (13)
C17—C18—H18B	109.2 (2)	C56—C57—H57A	119.70 (12)
C19—C18—H18B	109.2 (2)	C57—C58—C53	121.4 (2)
H18A—C18—H18B	107.9	C57—C58—H58A	119.28 (13)
C20—C19—C18	113.1 (3)	C53—C58—H58A	119.28 (12)
C20—C19—H19A	109.0 (2)	O3—C59—C64	125.1 (2)
C18—C19—H19A	109.0 (2)	O3—C59—C60	115.1 (2)
C20—C19—H19B	109.0 (2)	C64—C59—C60	119.8 (2)
C18—C19—H19B	109.0 (2)	C61—C60—C59	120.0 (2)
H19A—C19—H19B	107.8	C61—C60—H60A	120.01 (12)
C19—C20—H20A	109.5 (2)	C59—C60—H60A	120.01 (11)
C19—C20—H20B	109.5 (2)	C60—C61—C62	121.2 (2)
H20A—C20—H20B	109.5	C60—C61—H61A	119.39 (12)
C19—C20—H20C	109.5 (2)	C62—C61—H61A	119.40 (11)
H20A—C20—H20C	109.5	C63—C62—C61	117.8 (2)
H20B—C20—H20C	109.5	C63—C62—C65	122.0 (2)
O3—C21—C22	107.9 (2)	C61—C62—C65	119.9 (2)
O3—C21—H21A	110.13 (11)	C64—C63—C62	121.5 (2)
C22—C21—H21A	110.12 (13)	C64—C63—H63A	119.24 (12)
O3—C21—H21B	110.13 (11)	C62—C63—H63A	119.24 (12)
C22—C21—H21B	110.12 (13)	C59—C64—C63	119.5 (2)
H21A—C21—H21B	108.4	C59—C64—H64A	120.24 (12)
C21—C22—C23	113.1 (2)	C63—C64—H64A	120.24 (12)
C21—C22—H22A	108.95 (12)	C66—C65—C70	117.5 (2)
C23—C22—H22A	108.95 (12)	C66—C65—C62	118.0 (2)
C21—C22—H22B	108.95 (12)	C70—C65—C62	124.6 (2)
C23—C22—H22B	108.95 (12)	C67—C66—C65	122.0 (2)
H22A—C22—H22B	107.8	C67—C66—H66A	118.98 (13)
C24—C23—C22	112.6 (2)	C65—C66—H66A	118.98 (12)
C24—C23—H23A	109.07 (12)	C66—C67—C68	121.2 (2)
C22—C23—H23A	109.08 (12)	C66—C67—H67A	119.42 (13)
C24—C23—H23B	109.07 (12)	C68—C67—H67A	119.43 (11)
C22—C23—H23B	109.08 (12)	C67—C68—C69	116.8 (2)
H23A—C23—H23B	107.8	C67—C68—C71	120.9 (2)
C25—C24—C23	113.3 (2)	C69—C68—C71	122.3 (2)
C25—C24—H24A	108.91 (12)	C68—C69—C70	122.5 (2)
C23—C24—H24A	108.90 (12)	C68—C69—H69A	118.73 (12)
C25—C24—H24B	108.91 (12)	C70—C69—H69A	118.73 (12)
C23—C24—H24B	108.90 (12)	C69—C70—C65	119.8 (2)
H24A—C24—H24B	107.7	C69—C70—C79	119.1 (2)
C26—C25—C24	113.6 (2)	C65—C70—C79	121.1 (2)
C26—C25—H25A	108.84 (12)	C76—C71—C72	116.9 (2)
C24—C25—H25A	108.84 (12)	C76—C71—C68	122.8 (2)
C26—C25—H25B	108.83 (12)	C72—C71—C68	120.3 (2)
C24—C25—H25B	108.84 (12)	C71—C72—C73	121.3 (2)
H25A—C25—H25B	107.7	C71—C72—H72A	119.34 (12)
C27—C26—C25	113.4 (2)	C73—C72—H72A	119.34 (13)
C27—C26—H26A	108.88 (12)	C74—C73—C72	120.5 (2)
C25—C26—H26A	108.89 (12)	C74—C73—H73A	119.73 (12)
C27—C26—H26B	108.88 (12)	C72—C73—H73A	119.73 (14)
C25—C26—H26B	108.88 (12)	C73—C74—O4	124.8 (2)
H26A—C26—H26B	107.7	C73—C74—C75	119.1 (2)
C26—C27—C28	114.7 (2)	O4—C74—C75	116.2 (2)
C26—C27—H27A	108.59 (12)	C74—C75—C76	120.4 (2)
C28—C27—H27A	108.59 (13)	C74—C75—H75A	119.79 (12)
C26—C27—H27B	108.59 (12)	C76—C75—H75A	119.79 (13)
C28—C27—H27B	108.60 (13)	C75—C76—C71	121.7 (2)
H27A—C27—H27B	107.6	C75—C76—H76A	119.13 (13)
C27—C28—C29	113.1 (2)	C71—C76—H76A	119.13 (12)
C27—C28—H28A	108.95 (13)	O5—C77—C51	106.6 (2)
C29—C28—H28A	108.95 (13)	O5—C77—H77A	110.42 (10)
C27—C28—H28B	108.95 (13)	C51—C77—H77A	110.41 (11)
C29—C28—H28B	108.95 (13)	O5—C77—H77B	110.41 (10)
H28A—C28—H28B	107.8	C51—C77—H77B	110.41 (11)
C30—C29—C28	115.1 (2)	H77A—C77—H77B	108.6
C30—C29—H29A	108.50 (14)	O6—C78—O5	126.4 (2)
C28—C29—H29A	108.50 (13)	O6—C78—O7	126.8 (2)
C30—C29—H29B	108.49 (14)	O5—C78—O7	106.7 (2)
C28—C29—H29B	108.49 (13)	O7—C79—C70	112.3 (2)
H29A—C29—H29B	107.5	O7—C79—H79A	109.15 (10)
C29—C30—H30A	109.47 (15)	C70—C79—H79A	109.16 (11)
C29—C30—H30B	109.47 (14)	O7—C79—H79B	109.15 (10)
H30A—C30—H30B	109.5	C70—C79—H79B	109.15 (11)
C29—C30—H30C	109.48 (14)	H79A—C79—H79B	107.9
H30A—C30—H30C	109.5

C41—O1—C1—C2	−175.8 (2)	C51—C50—C53—C58	43.7 (3)
O1—C1—C2—C3	163.7 (2)	C58—C53—C54—C55	−3.0 (3)
C1—C2—C3—C4	170.9 (2)	C50—C53—C54—C55	176.5 (2)
C2—C3—C4—C5	174.2 (2)	C53—C54—C55—C56	0.7 (3)
C3—C4—C5—C6	177.6 (2)	C11—O2—C56—C57	−170.4 (2)
C4—C5—C6—C7	177.2 (2)	C11—O2—C56—C55	9.5 (3)
C5—C6—C7—C8	−179.1 (2)	C54—C55—C56—O2	−178.1 (2)
C6—C7—C8—C9	−178.8 (2)	C54—C55—C56—C57	1.9 (3)
C7—C8—C9—C10	−178.0 (2)	O2—C56—C57—C58	177.9 (2)
C56—O2—C11—C12	174.0 (2)	C55—C56—C57—C58	−2.0 (3)
O2—C11—C12—C13	−176.9 (2)	C56—C57—C58—C53	−0.4 (3)
C11—C12—C13—C14	−176.6 (2)	C54—C53—C58—C57	2.8 (3)
C12—C13—C14—C15	−179.8 (2)	C50—C53—C58—C57	−176.7 (2)
C13—C14—C15—C16	−179.2 (2)	C21—O3—C59—C64	−17.2 (3)
C14—C15—C16—C17	−179.5 (2)	C21—O3—C59—C60	163.4 (2)
C15—C16—C17—C18	−177.0 (2)	O3—C59—C60—C61	−178.5 (2)
C16—C17—C18—C19	−178.6 (2)	C64—C59—C60—C61	2.1 (3)
C17—C18—C19—C20	−175.8 (3)	C59—C60—C61—C62	−3.5 (3)
C59—O3—C21—C22	175.9 (2)	C60—C61—C62—C63	1.7 (3)
O3—C21—C22—C23	−76.0 (2)	C60—C61—C62—C65	176.1 (2)
C21—C22—C23—C24	−169.7 (2)	C61—C62—C63—C64	1.4 (3)
C22—C23—C24—C25	173.7 (2)	C65—C62—C63—C64	−172.9 (2)
C23—C24—C25—C26	−177.3 (2)	O3—C59—C64—C63	−178.4 (2)
C24—C25—C26—C27	178.2 (2)	C60—C59—C64—C63	0.9 (3)
C25—C26—C27—C28	−179.9 (2)	C62—C63—C64—C59	−2.7 (3)
C26—C27—C28—C29	178.7 (2)	C63—C62—C65—C66	124.6 (2)
C27—C28—C29—C30	−179.7 (2)	C61—C62—C65—C66	−49.6 (3)
C74—O4—C31—C32	178.0 (2)	C63—C62—C65—C70	−54.4 (3)
O4—C31—C32—C33	179.7 (2)	C61—C62—C65—C70	131.5 (2)
C31—C32—C33—C34	178.0 (2)	C70—C65—C66—C67	2.1 (3)
C32—C33—C34—C35	−176.7 (2)	C62—C65—C66—C67	−176.9 (2)
C33—C34—C35—C36	−177.2 (2)	C65—C66—C67—C68	1.5 (3)
C34—C35—C36—C37	−177.5 (2)	C66—C67—C68—C69	−4.0 (3)
C35—C36—C37—C38	−173.6 (2)	C66—C67—C68—C71	174.9 (2)
C36—C37—C38—C39	−176.3 (2)	C67—C68—C69—C70	3.0 (3)
C37—C38—C39—C40	−176.5 (2)	C71—C68—C69—C70	−175.9 (2)
C1—O1—C41—C42	170.0 (2)	C68—C69—C70—C65	0.6 (3)
C1—O1—C41—C46	−10.5 (3)	C68—C69—C70—C79	−177.8 (2)
O1—C41—C42—C43	−178.1 (2)	C66—C65—C70—C69	−3.1 (3)
C46—C41—C42—C43	2.4 (3)	C62—C65—C70—C69	175.9 (2)
C41—C42—C43—C44	−1.2 (3)	C66—C65—C70—C79	175.2 (2)
C42—C43—C44—C45	−0.6 (3)	C62—C65—C70—C79	−5.8 (3)
C42—C43—C44—C47	179.9 (2)	C67—C68—C71—C76	160.5 (2)
C43—C44—C45—C46	1.3 (3)	C69—C68—C71—C76	−20.7 (3)
C47—C44—C45—C46	−179.3 (2)	C67—C68—C71—C72	−21.3 (3)
C44—C45—C46—C41	−0.1 (3)	C69—C68—C71—C72	157.5 (2)
O1—C41—C46—C45	178.8 (2)	C76—C71—C72—C73	−0.5 (3)
C42—C41—C46—C45	−1.8 (3)	C68—C71—C72—C73	−178.8 (2)
C45—C44—C47—C52	−32.6 (3)	C71—C72—C73—C74	0.6 (3)
C43—C44—C47—C52	146.8 (2)	C72—C73—C74—O4	179.9 (2)
C45—C44—C47—C48	148.8 (2)	C72—C73—C74—C75	−0.8 (3)
C43—C44—C47—C48	−31.7 (3)	C31—O4—C74—C73	−5.6 (3)
C52—C47—C48—C49	1.9 (3)	C31—O4—C74—C75	175.1 (2)
C44—C47—C48—C49	−179.5 (2)	C73—C74—C75—C76	1.0 (3)
C47—C48—C49—C50	−1.3 (3)	O4—C74—C75—C76	−179.6 (2)
C48—C49—C50—C51	−1.8 (3)	C74—C75—C76—C71	−1.0 (3)
C48—C49—C50—C53	−178.3 (2)	C72—C71—C76—C75	0.7 (3)
C49—C50—C51—C52	4.4 (3)	C68—C71—C76—C75	178.9 (2)
C53—C50—C51—C52	−179.2 (2)	C78—O5—C77—C51	−178.2 (2)
C49—C50—C51—C77	−171.0 (2)	C52—C51—C77—O5	−27.2 (3)
C53—C50—C51—C77	5.5 (3)	C50—C51—C77—O5	148.2 (2)
C50—C51—C52—C47	−4.0 (3)	C77—O5—C78—O6	1.7 (3)
C77—C51—C52—C47	171.5 (2)	C77—O5—C78—O7	−177.7 (2)
C48—C47—C52—C51	0.8 (3)	C79—O7—C78—O6	−0.5 (3)
C44—C47—C52—C51	−177.8 (2)	C79—O7—C78—O5	178.9 (2)
C49—C50—C53—C54	40.6 (3)	C78—O7—C79—C70	85.2 (2)
C51—C50—C53—C54	−135.7 (2)	C69—C70—C79—O7	−91.8 (2)
C49—C50—C53—C58	−139.9 (2)	C65—C70—C79—O7	89.8 (2)

Experimental details

Crystal data
Chemical formula	C₇₉H₁₁₀O₇
M_r	1171.67
Crystal system, space group	Monoclinic, P2₁/c
Temperature (K)	123
a, b, c (Å)	33.654 (9), 30.229 (8), 6.798 (2)
β (°)	94.74 (1)
V (Å³)	6892.3 (3)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	0.07
Crystal size (mm)	0.4 × 0.10 × 0.02

Data collection
Diffractometer	Bruker 1K CCD area-detector diffractometer
Absorption correction	–
No. of measured, independent and observed [I > 2σ(I)] reflections	79109, 17107, 6169
R_int	0.179
(sin θ/λ)_max (Å⁻¹)	0.685

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.071, 0.130, 1.02
No. of reflections	14105
No. of parameters	775
No. of restraints	48
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	0.29, −0.28

Computer programs: SMART (Bruker, 1998), SMART, SHELXTL (Bruker, 1998), SHELXS93 (Sheldrick, 1993), SHELXL97 (Sheldrick, 1997), ZORTEP (Zsolnai & Huttner, 1994), SHELXL97.

Dihedral angles (°) formed between normals to least-squares mean planes top

Planes	Θ
P1 \wedge P2	33.01 (7)
P2 \wedge P3	41.68 (8)
P4 \wedge P5	53.14 (8)
P5 \wedge P6	21.36 (9)
P1 \wedge P7	26.44 (9)
P3 \wedge P8	12.56 (8)
P4 \wedge P9	75.77 (9)
P6 \wedge P10	2.40 (9)
P2 \wedge P11	28.45 (6)
P5 \wedge P11	63.64 (6)

Definition of planes: P1 = C41–C46; P2 = C47–C52; P3 = C53–C58; P4 = C59–C64; P5 = C65–C70; P6 = C71–C76; P7 = O1, C1–C10; P8 = O2, C11–C20; P9 = O3, C21–C30; P10 = O4, C31–C40; P11 = O5, O6, O7, C77, C78, C79.

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A double mesogen based on linked p-ter­phenyl units

Supporting information

A double mesogen based on linked p-terphenyl units