(2E,5E)-2,5-Bis(2,3,4-trimethoxy­benzyl­idene)cyclo­penta­none

In the title compound, C₂₅H₂₈O₇, the two benzyl­idenyl substituents on the cyclo­penta­none and the five-membered ring are approximately coplanar. The structure has three independent mol­ecules per asymmetric unit.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.051
• wR factor = 0.158
• Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000)         100 Deg.
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 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
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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

---

Computing details

Data collection: SMART (Bruker, 2001); cell refinement: SMART (Bruker, 2001); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2007).

(2E,5E)-2,5-Bis(2,3,4-trimethoxybenzylidene)cyclopentanone

Crystal data

C25H28O7	Z = 6
Mr = 440.47	F(000) = 1404
Triclinic, P1	Dx = 1.346 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 12.6636 (6) Å	Cell parameters from 4774 reflections
b = 15.4927 (8) Å	θ = 2.2–23.0°
c = 19.297 (1) Å	µ = 0.10 mm^−1
α = 108.089 (1)°	T = 173 K
β = 95.412 (1)°	Block, yellow
γ = 111.242 (1)°	0.42 × 0.38 × 0.33 mm
V = 3261.6 (3) Å^3

Data collection

Bruker SMART area-detector diffractometer	6017 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.050
Graphite monochromator	θmax = 25.0°, θmin = 1.1°
φ and ω scans	h = −15→15
23885 measured reflections	k = −18→18
11375 independent reflections	l = −22→22

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) = 0.158	H-atom parameters constrained
S = 0.96	w = 1/[σ^2(Fo^2) + (0.0798P)^2] where P = (Fo^2 + 2Fc^2)/3
11375 reflections	(Δ/σ)max = 0.001
865 parameters	Δρmax = 0.39 e Å^−3
0 restraints	Δρmin = −0.36 e Å^−3

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

	x	y	z	Uiso*/Ueq
O1	0.38891 (19)	0.32679 (17)	−0.08857 (12)	0.0408 (6)
O2	0.16408 (18)	0.24772 (15)	−0.07891 (11)	0.0327 (5)
O3	0.11224 (18)	0.24359 (15)	0.05506 (11)	0.0337 (5)
O4	0.1790 (2)	0.31459 (18)	0.31200 (12)	0.0433 (6)
O5	0.21279 (18)	0.31951 (16)	0.55281 (12)	0.0341 (5)
O6	0.30646 (19)	0.30784 (16)	0.68041 (12)	0.0388 (6)
O7	0.53681 (19)	0.35573 (17)	0.71874 (12)	0.0406 (6)
O8	0.44452 (19)	0.89840 (17)	1.39049 (12)	0.0410 (6)
O9	0.67780 (18)	0.98287 (15)	1.41080 (11)	0.0330 (5)
O10	0.77568 (18)	0.99953 (15)	1.29074 (11)	0.0325 (5)
O11	0.79858 (19)	1.00537 (16)	1.05879 (11)	0.0356 (6)
O12	0.85657 (18)	0.99694 (15)	0.82286 (11)	0.0323 (5)
O13	0.79894 (18)	0.97172 (15)	0.67620 (11)	0.0331 (5)
O14	0.57232 (18)	0.88520 (16)	0.60096 (11)	0.0365 (6)
O15	0.0504 (2)	0.77070 (16)	0.37700 (12)	0.0395 (6)
O16	0.14063 (19)	0.63419 (16)	0.35826 (11)	0.0371 (6)
O17	0.20750 (19)	0.58935 (16)	0.47762 (12)	0.0375 (6)
O18	0.2784 (2)	0.61396 (18)	0.72679 (12)	0.0444 (6)
O19	0.25860 (18)	0.55058 (15)	0.94510 (11)	0.0327 (5)
O20	0.21461 (18)	0.56546 (15)	1.08290 (12)	0.0333 (5)
O21	0.13566 (19)	0.70117 (15)	1.15528 (11)	0.0343 (6)
C1	0.3696 (3)	0.3248 (2)	−0.02019 (17)	0.0309 (8)
C2	0.2537 (3)	0.2831 (2)	−0.01743 (17)	0.0274 (7)
C3	0.2263 (3)	0.2821 (2)	0.05066 (17)	0.0263 (7)
C4	0.3144 (3)	0.3231 (2)	0.11684 (17)	0.0268 (7)
C5	0.4292 (3)	0.3618 (2)	0.11071 (17)	0.0328 (8)
H5	0.4900	0.3886	0.1543	0.039*
C6	0.4580 (3)	0.3629 (2)	0.04350 (18)	0.0340 (8)
H6	0.5373	0.3893	0.0410	0.041*
C7	0.2798 (3)	0.3232 (2)	0.18645 (17)	0.0293 (8)
H7	0.1989	0.3052	0.1835	0.035*
C8	0.3423 (3)	0.3445 (2)	0.25403 (17)	0.0250 (7)
C9	0.2839 (3)	0.3372 (2)	0.31619 (17)	0.0301 (8)
C10	0.3706 (3)	0.3564 (2)	0.38229 (17)	0.0270 (7)
C11	0.4871 (3)	0.3771 (2)	0.36333 (17)	0.0302 (8)
H11A	0.5145	0.3260	0.3671	0.036*
H11B	0.5453	0.4435	0.3981	0.036*
C12	0.4701 (3)	0.3737 (2)	0.28213 (16)	0.0291 (8)
H12A	0.5170	0.4399	0.2810	0.035*
H12B	0.4949	0.3243	0.2503	0.035*
C13	0.3344 (3)	0.3497 (2)	0.44429 (17)	0.0292 (8)
H13	0.2549	0.3382	0.4414	0.035*
C14	0.3954 (3)	0.3571 (2)	0.51544 (16)	0.0266 (7)
C15	0.3295 (3)	0.3392 (2)	0.56847 (17)	0.0260 (7)
C16	0.3783 (3)	0.3384 (2)	0.63521 (17)	0.0289 (8)
C17	0.4969 (3)	0.3599 (2)	0.65253 (17)	0.0298 (8)
C18	0.5639 (3)	0.3806 (2)	0.60212 (17)	0.0297 (8)
H18	0.6448	0.3962	0.6140	0.036*
C19	0.5135 (3)	0.3788 (2)	0.53489 (17)	0.0304 (8)
H19	0.5606	0.3928	0.5009	0.036*
C20	0.5070 (3)	0.3613 (3)	−0.0960 (2)	0.0469 (10)
H20A	0.5084	0.3592	−0.1472	0.070*
H20B	0.5421	0.3184	−0.0856	0.070*
H20C	0.5513	0.4300	−0.0604	0.070*
C21	0.1591 (3)	0.1649 (2)	−0.14071 (18)	0.0419 (9)
H21A	0.0925	0.1446	−0.1816	0.063*
H21B	0.1502	0.1091	−0.1246	0.063*
H21C	0.2312	0.1844	−0.1582	0.063*
C22	0.0504 (3)	0.1380 (2)	0.01708 (19)	0.0414 (9)
H22A	−0.0298	0.1172	0.0234	0.062*
H22B	0.0891	0.1042	0.0383	0.062*
H22C	0.0496	0.1202	−0.0364	0.062*
C23	0.1933 (3)	0.4075 (3)	0.5825 (2)	0.0571 (11)
H23A	0.1095	0.3904	0.5705	0.086*
H23B	0.2338	0.4555	0.5604	0.086*
H23C	0.2230	0.4370	0.6371	0.086*
C24	0.3202 (4)	0.3823 (3)	0.75089 (19)	0.0533 (11)
H24A	0.2651	0.3524	0.7780	0.080*
H24B	0.3049	0.4362	0.7423	0.080*
H24C	0.4000	0.4092	0.7806	0.080*
C25	0.6586 (3)	0.3844 (3)	0.74094 (19)	0.0469 (10)
H25A	0.6767	0.3786	0.7894	0.070*
H25B	0.7009	0.4536	0.7455	0.070*
H25C	0.6823	0.3406	0.7032	0.070*
C26	0.4859 (3)	0.9024 (2)	1.32834 (18)	0.0310 (8)
C27	0.6070 (3)	0.9438 (2)	1.34018 (17)	0.0284 (8)
C28	0.6569 (3)	0.9555 (2)	1.28071 (17)	0.0267 (7)
C29	0.5879 (3)	0.9287 (2)	1.20908 (17)	0.0269 (7)
C30	0.4677 (3)	0.8839 (2)	1.19935 (18)	0.0312 (8)
H30	0.4190	0.8618	1.1512	0.037*
C31	0.4174 (3)	0.8708 (2)	1.25783 (18)	0.0333 (8)
H31	0.3350	0.8398	1.2494	0.040*
C32	0.6470 (3)	0.9496 (2)	1.15163 (16)	0.0267 (7)
H32	0.7292	0.9851	1.1689	0.032*
C33	0.6077 (3)	0.9283 (2)	1.07880 (17)	0.0261 (7)
C34	0.6931 (3)	0.9595 (2)	1.03457 (17)	0.0273 (7)
C35	0.6298 (3)	0.9275 (2)	0.95617 (17)	0.0278 (7)
C36	0.5017 (3)	0.8733 (2)	0.94894 (17)	0.0326 (8)
H36A	0.4721	0.8041	0.9120	0.039*
H36B	0.4582	0.9077	0.9321	0.039*
C37	0.4870 (3)	0.8731 (2)	1.02819 (16)	0.0317 (8)
H37A	0.4364	0.9069	1.0464	0.038*
H37B	0.4515	0.8039	1.0266	0.038*
C38	0.6914 (3)	0.9484 (2)	0.90595 (16)	0.0287 (8)
H38	0.7732	0.9830	0.9258	0.034*
C39	0.6546 (3)	0.9271 (2)	0.82668 (17)	0.0291 (8)
C40	0.7406 (3)	0.9528 (2)	0.78644 (17)	0.0269 (7)
C41	0.7110 (3)	0.9379 (2)	0.71137 (17)	0.0300 (8)
C42	0.5934 (3)	0.8955 (2)	0.67412 (17)	0.0304 (8)
C43	0.5084 (3)	0.8686 (2)	0.71280 (17)	0.0318 (8)
H43	0.4284	0.8389	0.6877	0.038*
C44	0.5389 (3)	0.8849 (2)	0.78745 (17)	0.0324 (8)
H44	0.4791	0.8666	0.8131	0.039*
C45	0.3229 (3)	0.8723 (3)	1.3845 (2)	0.0415 (9)
H45A	0.3047	0.8728	1.4329	0.062*
H45B	0.2785	0.8055	1.3461	0.062*
H45C	0.3020	0.9207	1.3706	0.062*
C46	0.6755 (3)	0.9123 (3)	1.44521 (18)	0.0424 (9)
H46A	0.7286	0.9475	1.4950	0.064*
H46B	0.7001	0.8632	1.4140	0.064*
H46C	0.5962	0.8782	1.4500	0.064*
C47	0.8423 (3)	0.9592 (3)	1.32402 (17)	0.0379 (9)
H47A	0.9253	0.9965	1.3280	0.057*
H47B	0.8184	0.8889	1.2927	0.057*
H47C	0.8290	0.9646	1.3741	0.057*
C48	0.9104 (3)	0.9288 (3)	0.8140 (2)	0.0517 (10)
H48A	0.9923	0.9651	0.8412	0.078*
H48B	0.9055	0.8963	0.7607	0.078*
H48C	0.8702	0.8782	0.8341	0.078*
C49	0.8141 (3)	0.8957 (2)	0.61854 (18)	0.0377 (9)
H49A	0.8776	0.9267	0.5969	0.057*
H49B	0.7419	0.8563	0.5793	0.057*
H49C	0.8331	0.8520	0.6400	0.057*
C50	0.4532 (3)	0.8423 (2)	0.56068 (17)	0.0388 (9)
H50A	0.4501	0.8390	0.5089	0.058*
H50B	0.4143	0.8838	0.5849	0.058*
H50C	0.4137	0.7750	0.5606	0.058*
C51	0.0785 (3)	0.7512 (2)	0.43894 (17)	0.0301 (8)
C52	0.1229 (3)	0.6790 (2)	0.42724 (17)	0.0302 (8)
C53	0.1581 (3)	0.6563 (2)	0.48707 (17)	0.0276 (7)
C54	0.1480 (3)	0.7041 (2)	0.56025 (17)	0.0288 (8)
C55	0.1012 (3)	0.7740 (2)	0.56875 (18)	0.0356 (8)
H55	0.0925	0.8068	0.6170	0.043*
C56	0.0668 (3)	0.7977 (2)	0.50934 (18)	0.0365 (9)
H56	0.0351	0.8460	0.5172	0.044*
C57	0.1867 (3)	0.6782 (2)	0.62107 (18)	0.0307 (8)
H57	0.2271	0.6365	0.6086	0.037*
C58	0.1749 (3)	0.7037 (2)	0.69226 (17)	0.0287 (8)
C59	0.2231 (3)	0.6646 (2)	0.74294 (17)	0.0289 (8)
C60	0.1903 (3)	0.6958 (2)	0.81494 (17)	0.0292 (8)
C61	0.1232 (3)	0.7572 (3)	0.81239 (17)	0.0380 (9)
H61A	0.1638	0.8247	0.8519	0.046*
H61B	0.0443	0.7253	0.8201	0.046*
C62	0.1154 (3)	0.7636 (2)	0.73347 (17)	0.0348 (8)
H62A	0.0330	0.7363	0.7066	0.042*
H62B	0.1543	0.8338	0.7379	0.042*
C63	0.2186 (3)	0.6632 (2)	0.86828 (17)	0.0288 (8)
H63	0.2612	0.6236	0.8549	0.035*
C64	0.1954 (3)	0.6778 (2)	0.94236 (17)	0.0291 (8)
C65	0.2131 (3)	0.6164 (2)	0.97882 (17)	0.0255 (7)
C66	0.1912 (3)	0.6246 (2)	1.04900 (17)	0.0264 (7)
C67	0.1526 (3)	0.6965 (2)	1.08574 (17)	0.0304 (8)
C68	0.1358 (3)	0.7582 (2)	1.05076 (17)	0.0348 (8)
H68	0.1097	0.8074	1.0753	0.042*
C69	0.1567 (3)	0.7480 (2)	0.98075 (18)	0.0372 (9)
H69	0.1443	0.7907	0.9577	0.045*
C70	0.0012 (3)	0.8415 (3)	0.3853 (2)	0.0513 (10)
H70A	−0.0150	0.8485	0.3372	0.077*
H70B	0.0562	0.9061	0.4228	0.077*
H70C	−0.0714	0.8187	0.4017	0.077*
C71	0.0369 (3)	0.5697 (3)	0.29953 (19)	0.0509 (10)
H71A	0.0585	0.5416	0.2530	0.076*
H71B	−0.0067	0.6082	0.2917	0.076*
H71C	−0.0117	0.5156	0.3138	0.076*
C72	0.1335 (4)	0.4891 (3)	0.4308 (2)	0.0608 (12)
H72A	0.1768	0.4475	0.4275	0.091*
H72B	0.1062	0.4863	0.3805	0.091*
H72C	0.0665	0.4646	0.4520	0.091*
C73	0.1774 (3)	0.4504 (2)	0.9090 (2)	0.0587 (12)
H73A	0.2177	0.4092	0.8868	0.088*
H73B	0.1185	0.4455	0.8694	0.088*
H73C	0.1394	0.4268	0.9456	0.088*
C74	0.1160 (3)	0.4909 (2)	1.09161 (19)	0.0408 (9)
H74A	0.1422	0.4529	1.1159	0.061*
H74B	0.0645	0.4458	1.0423	0.061*
H74C	0.0737	0.5229	1.1226	0.061*
C75	0.0897 (3)	0.7695 (2)	1.19245 (18)	0.0395 (9)
H75A	0.0814	0.7656	1.2415	0.059*
H75B	0.0133	0.7525	1.1622	0.059*
H75C	0.1427	0.8374	1.1992	0.059*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0361 (15)	0.0577 (16)	0.0367 (14)	0.0201 (12)	0.0139 (11)	0.0258 (12)
O2	0.0346 (14)	0.0369 (13)	0.0293 (13)	0.0182 (11)	0.0058 (11)	0.0124 (11)
O3	0.0235 (13)	0.0343 (13)	0.0360 (13)	0.0085 (11)	0.0072 (10)	0.0079 (11)
O4	0.0279 (15)	0.0626 (17)	0.0376 (14)	0.0182 (13)	0.0098 (11)	0.0164 (12)
O5	0.0267 (14)	0.0349 (13)	0.0397 (13)	0.0115 (11)	0.0100 (11)	0.0133 (11)
O6	0.0389 (15)	0.0420 (14)	0.0338 (13)	0.0126 (12)	0.0155 (11)	0.0150 (11)
O7	0.0315 (14)	0.0599 (16)	0.0348 (14)	0.0192 (12)	0.0095 (11)	0.0225 (12)
O8	0.0377 (15)	0.0539 (16)	0.0412 (14)	0.0201 (12)	0.0185 (12)	0.0264 (12)
O9	0.0378 (14)	0.0342 (13)	0.0283 (13)	0.0145 (11)	0.0073 (11)	0.0137 (11)
O10	0.0251 (13)	0.0396 (13)	0.0308 (13)	0.0086 (11)	0.0045 (10)	0.0168 (11)
O11	0.0242 (14)	0.0459 (14)	0.0314 (13)	0.0089 (12)	0.0059 (11)	0.0143 (11)
O12	0.0294 (14)	0.0291 (13)	0.0323 (13)	0.0078 (11)	0.0044 (10)	0.0095 (10)
O13	0.0332 (14)	0.0280 (12)	0.0307 (13)	0.0048 (11)	0.0089 (11)	0.0105 (10)
O14	0.0337 (14)	0.0419 (14)	0.0265 (13)	0.0085 (11)	−0.0002 (11)	0.0140 (11)
O15	0.0467 (15)	0.0443 (15)	0.0407 (14)	0.0244 (13)	0.0147 (12)	0.0250 (12)
O16	0.0393 (14)	0.0426 (14)	0.0286 (13)	0.0146 (12)	0.0147 (11)	0.0129 (11)
O17	0.0419 (15)	0.0405 (15)	0.0371 (13)	0.0240 (12)	0.0156 (11)	0.0132 (11)
O18	0.0491 (16)	0.0603 (17)	0.0411 (15)	0.0380 (14)	0.0168 (12)	0.0211 (13)
O19	0.0314 (13)	0.0323 (13)	0.0385 (13)	0.0172 (11)	0.0100 (11)	0.0132 (11)
O20	0.0310 (13)	0.0364 (13)	0.0392 (13)	0.0152 (11)	0.0070 (11)	0.0214 (11)
O21	0.0416 (14)	0.0357 (13)	0.0265 (13)	0.0194 (11)	0.0062 (11)	0.0093 (10)
C1	0.037 (2)	0.036 (2)	0.0288 (19)	0.0199 (17)	0.0129 (16)	0.0160 (16)
C2	0.028 (2)	0.0282 (18)	0.0271 (19)	0.0121 (15)	0.0057 (15)	0.0111 (15)
C3	0.0239 (19)	0.0227 (17)	0.0337 (19)	0.0113 (15)	0.0078 (15)	0.0099 (14)
C4	0.0264 (19)	0.0236 (17)	0.0290 (18)	0.0093 (15)	0.0049 (15)	0.0095 (14)
C5	0.031 (2)	0.0288 (19)	0.0281 (19)	0.0044 (16)	0.0020 (15)	0.0084 (15)
C6	0.031 (2)	0.0315 (19)	0.037 (2)	0.0074 (16)	0.0105 (17)	0.0151 (16)
C7	0.0280 (19)	0.0255 (18)	0.0314 (19)	0.0094 (15)	0.0077 (16)	0.0082 (15)
C8	0.0241 (18)	0.0202 (17)	0.0297 (18)	0.0094 (14)	0.0100 (15)	0.0064 (14)
C9	0.033 (2)	0.0224 (18)	0.0299 (19)	0.0110 (16)	0.0068 (16)	0.0041 (14)
C10	0.0273 (19)	0.0239 (18)	0.0284 (19)	0.0103 (15)	0.0080 (15)	0.0079 (14)
C11	0.0276 (19)	0.0247 (18)	0.0325 (19)	0.0086 (15)	0.0052 (15)	0.0063 (15)
C12	0.0277 (19)	0.0279 (18)	0.0321 (19)	0.0095 (15)	0.0113 (15)	0.0130 (15)
C13	0.0305 (19)	0.0225 (18)	0.0330 (19)	0.0114 (15)	0.0100 (16)	0.0069 (15)
C14	0.029 (2)	0.0223 (17)	0.0275 (18)	0.0107 (15)	0.0093 (15)	0.0070 (14)
C15	0.0223 (19)	0.0223 (17)	0.0313 (19)	0.0091 (14)	0.0082 (15)	0.0070 (14)
C16	0.031 (2)	0.0286 (18)	0.0306 (19)	0.0139 (16)	0.0151 (16)	0.0122 (15)
C17	0.033 (2)	0.0337 (19)	0.0217 (18)	0.0143 (16)	0.0055 (15)	0.0082 (15)
C18	0.0229 (18)	0.0335 (19)	0.0300 (19)	0.0111 (15)	0.0048 (15)	0.0094 (15)
C19	0.031 (2)	0.0308 (19)	0.0291 (19)	0.0147 (16)	0.0095 (15)	0.0086 (15)
C20	0.042 (2)	0.067 (3)	0.052 (2)	0.028 (2)	0.0241 (19)	0.037 (2)
C21	0.042 (2)	0.044 (2)	0.031 (2)	0.0176 (18)	0.0030 (17)	0.0050 (17)
C22	0.035 (2)	0.034 (2)	0.049 (2)	0.0077 (17)	0.0107 (18)	0.0151 (18)
C23	0.040 (2)	0.047 (2)	0.083 (3)	0.025 (2)	0.016 (2)	0.013 (2)
C24	0.069 (3)	0.067 (3)	0.032 (2)	0.032 (2)	0.027 (2)	0.020 (2)
C25	0.043 (2)	0.068 (3)	0.036 (2)	0.027 (2)	0.0088 (18)	0.0233 (19)
C26	0.031 (2)	0.035 (2)	0.035 (2)	0.0139 (16)	0.0152 (17)	0.0200 (16)
C27	0.029 (2)	0.0265 (18)	0.0280 (19)	0.0101 (15)	0.0063 (15)	0.0095 (15)
C28	0.0223 (19)	0.0219 (17)	0.0331 (19)	0.0072 (14)	0.0065 (15)	0.0087 (14)
C29	0.028 (2)	0.0232 (17)	0.0282 (18)	0.0100 (15)	0.0065 (15)	0.0090 (14)
C30	0.031 (2)	0.0303 (19)	0.0295 (19)	0.0125 (16)	0.0057 (16)	0.0090 (15)
C31	0.0202 (18)	0.034 (2)	0.046 (2)	0.0079 (16)	0.0105 (17)	0.0192 (17)
C32	0.0257 (18)	0.0260 (18)	0.0292 (19)	0.0119 (15)	0.0060 (15)	0.0103 (14)
C33	0.0256 (19)	0.0249 (17)	0.0302 (19)	0.0117 (15)	0.0064 (15)	0.0119 (14)
C34	0.030 (2)	0.0248 (18)	0.0275 (18)	0.0117 (16)	0.0067 (15)	0.0092 (14)
C35	0.0236 (19)	0.0271 (18)	0.0302 (19)	0.0098 (15)	0.0017 (15)	0.0095 (15)
C36	0.033 (2)	0.034 (2)	0.0297 (19)	0.0123 (16)	0.0060 (15)	0.0130 (15)
C37	0.032 (2)	0.0352 (19)	0.0278 (18)	0.0123 (16)	0.0049 (15)	0.0145 (15)
C38	0.031 (2)	0.0241 (18)	0.0291 (19)	0.0103 (15)	0.0054 (15)	0.0086 (14)
C39	0.030 (2)	0.0238 (18)	0.0288 (19)	0.0074 (15)	0.0035 (15)	0.0093 (14)
C40	0.028 (2)	0.0201 (17)	0.0280 (18)	0.0059 (15)	0.0031 (15)	0.0090 (14)
C41	0.034 (2)	0.0209 (17)	0.0298 (19)	0.0055 (15)	0.0067 (16)	0.0091 (14)
C42	0.036 (2)	0.0267 (18)	0.0235 (18)	0.0090 (16)	0.0012 (16)	0.0087 (14)
C43	0.0250 (19)	0.0322 (19)	0.032 (2)	0.0087 (16)	−0.0003 (15)	0.0103 (16)
C44	0.033 (2)	0.0320 (19)	0.033 (2)	0.0125 (16)	0.0115 (16)	0.0121 (15)
C45	0.037 (2)	0.046 (2)	0.052 (2)	0.0181 (18)	0.0239 (19)	0.0273 (19)
C46	0.047 (2)	0.052 (2)	0.037 (2)	0.0196 (19)	0.0109 (18)	0.0280 (18)
C47	0.032 (2)	0.050 (2)	0.0293 (19)	0.0178 (18)	0.0009 (16)	0.0126 (17)
C48	0.044 (2)	0.044 (2)	0.057 (3)	0.017 (2)	−0.0063 (19)	0.0117 (19)
C49	0.040 (2)	0.035 (2)	0.037 (2)	0.0132 (17)	0.0135 (17)	0.0133 (17)
C50	0.038 (2)	0.045 (2)	0.0273 (19)	0.0162 (18)	0.0006 (16)	0.0101 (16)
C51	0.0255 (19)	0.0296 (19)	0.0305 (19)	0.0060 (15)	0.0032 (15)	0.0122 (16)
C52	0.0255 (19)	0.0326 (19)	0.0281 (19)	0.0071 (16)	0.0107 (15)	0.0103 (15)
C53	0.0233 (18)	0.0265 (18)	0.0345 (19)	0.0099 (15)	0.0122 (15)	0.0122 (15)
C54	0.0230 (18)	0.0269 (18)	0.0306 (19)	0.0065 (15)	0.0042 (15)	0.0083 (15)
C55	0.044 (2)	0.031 (2)	0.0265 (19)	0.0147 (17)	0.0088 (16)	0.0048 (15)
C56	0.043 (2)	0.0277 (19)	0.035 (2)	0.0153 (17)	0.0056 (17)	0.0082 (16)
C57	0.0249 (19)	0.0300 (19)	0.038 (2)	0.0108 (15)	0.0090 (15)	0.0140 (16)
C58	0.0241 (18)	0.0280 (18)	0.0317 (19)	0.0085 (15)	0.0087 (15)	0.0102 (15)
C59	0.0220 (19)	0.0286 (19)	0.035 (2)	0.0086 (15)	0.0066 (15)	0.0118 (15)
C60	0.0254 (19)	0.0255 (18)	0.0292 (18)	0.0063 (15)	0.0027 (15)	0.0066 (15)
C61	0.052 (2)	0.042 (2)	0.0313 (19)	0.0291 (19)	0.0114 (17)	0.0158 (16)
C62	0.039 (2)	0.035 (2)	0.0316 (19)	0.0179 (17)	0.0071 (16)	0.0110 (16)
C63	0.0233 (18)	0.0315 (19)	0.0313 (19)	0.0133 (15)	0.0070 (15)	0.0090 (15)
C64	0.0251 (19)	0.0249 (18)	0.0304 (19)	0.0068 (15)	0.0021 (15)	0.0069 (15)
C65	0.0185 (17)	0.0243 (17)	0.0303 (18)	0.0072 (14)	0.0044 (14)	0.0080 (14)
C66	0.0227 (18)	0.0266 (18)	0.0283 (18)	0.0094 (15)	0.0000 (14)	0.0110 (15)
C67	0.032 (2)	0.0306 (19)	0.0238 (18)	0.0092 (16)	0.0021 (15)	0.0096 (15)
C68	0.044 (2)	0.033 (2)	0.031 (2)	0.0212 (17)	0.0093 (17)	0.0107 (16)
C69	0.047 (2)	0.036 (2)	0.034 (2)	0.0200 (18)	0.0099 (17)	0.0161 (17)
C70	0.062 (3)	0.056 (3)	0.055 (3)	0.036 (2)	0.018 (2)	0.030 (2)
C71	0.058 (3)	0.051 (2)	0.031 (2)	0.018 (2)	0.0078 (19)	0.0062 (18)
C72	0.070 (3)	0.035 (2)	0.076 (3)	0.026 (2)	0.012 (2)	0.016 (2)
C73	0.070 (3)	0.030 (2)	0.069 (3)	0.017 (2)	0.032 (2)	0.008 (2)
C74	0.042 (2)	0.038 (2)	0.042 (2)	0.0121 (18)	0.0078 (18)	0.0196 (17)
C75	0.048 (2)	0.044 (2)	0.0313 (19)	0.0255 (19)	0.0116 (17)	0.0111 (17)

Geometric parameters (Å, º)

O1—C1	1.372 (4)	C29—C32	1.449 (4)
O1—C20	1.432 (4)	C30—C31	1.380 (4)
O2—C2	1.374 (3)	C30—H30	0.9500
O2—C21	1.431 (4)	C31—H31	0.9500
O3—C3	1.371 (3)	C32—C33	1.339 (4)
O3—C22	1.431 (4)	C32—H32	0.9500
O4—C9	1.233 (4)	C33—C34	1.478 (4)
O5—C15	1.379 (3)	C33—C37	1.508 (4)
O5—C23	1.426 (4)	C34—C35	1.482 (4)
O6—C16	1.381 (3)	C35—C38	1.344 (4)
O6—C24	1.430 (4)	C35—C36	1.501 (4)
O7—C17	1.358 (3)	C36—C37	1.559 (4)
O7—C25	1.422 (4)	C36—H36A	0.9900
O8—C26	1.363 (4)	C36—H36B	0.9900
O8—C45	1.426 (4)	C37—H37A	0.9900
O9—C27	1.375 (3)	C37—H37B	0.9900
O9—C46	1.438 (3)	C38—C39	1.452 (4)
O10—C28	1.372 (4)	C38—H38	0.9500
O10—C47	1.430 (4)	C39—C44	1.391 (4)
O11—C34	1.223 (4)	C39—C40	1.409 (4)
O12—C40	1.377 (4)	C40—C41	1.386 (4)
O12—C48	1.428 (4)	C41—C42	1.401 (4)
O13—C41	1.384 (4)	C42—C43	1.382 (4)
O13—C49	1.433 (3)	C43—C44	1.374 (4)
O14—C42	1.359 (3)	C43—H43	0.9500
O14—C50	1.433 (4)	C44—H44	0.9500
O15—C51	1.367 (4)	C45—H45A	0.9800
O15—C70	1.421 (4)	C45—H45B	0.9800
O16—C52	1.378 (3)	C45—H45C	0.9800
O16—C71	1.440 (4)	C46—H46A	0.9800
O17—C53	1.369 (3)	C46—H46B	0.9800
O17—C72	1.421 (4)	C46—H46C	0.9800
O18—C59	1.222 (3)	C47—H47A	0.9800
O19—C65	1.371 (3)	C47—H47B	0.9800
O19—C73	1.411 (4)	C47—H47C	0.9800
O20—C66	1.375 (3)	C48—H48A	0.9800
O20—C74	1.427 (4)	C48—H48B	0.9800
O21—C67	1.363 (4)	C48—H48C	0.9800
O21—C75	1.424 (4)	C49—H49A	0.9800
C1—C6	1.387 (4)	C49—H49B	0.9800
C1—C2	1.387 (4)	C49—H49C	0.9800
C2—C3	1.394 (4)	C50—H50A	0.9800
C3—C4	1.412 (4)	C50—H50B	0.9800
C4—C5	1.389 (4)	C50—H50C	0.9800
C4—C7	1.451 (4)	C51—C56	1.376 (4)
C5—C6	1.383 (4)	C51—C52	1.394 (4)
C5—H5	0.9500	C52—C53	1.387 (4)
C6—H6	0.9500	C53—C54	1.419 (4)
C7—C8	1.337 (4)	C54—C55	1.386 (4)
C7—H7	0.9500	C54—C57	1.451 (4)
C8—C9	1.480 (4)	C55—C56	1.387 (4)
C8—C12	1.506 (4)	C55—H55	0.9500
C9—C10	1.478 (4)	C56—H56	0.9500
C10—C13	1.341 (4)	C57—C58	1.346 (4)
C10—C11	1.499 (4)	C57—H57	0.9500
C11—C12	1.543 (4)	C58—C59	1.490 (4)
C11—H11A	0.9900	C58—C62	1.490 (4)
C11—H11B	0.9900	C59—C60	1.474 (4)
C12—H12A	0.9900	C60—C63	1.352 (4)
C12—H12B	0.9900	C60—C61	1.496 (4)
C13—C14	1.461 (4)	C61—C62	1.552 (4)
C13—H13	0.9500	C61—H61A	0.9900
C14—C19	1.394 (4)	C61—H61B	0.9900
C14—C15	1.410 (4)	C62—H62A	0.9900
C15—C16	1.380 (4)	C62—H62B	0.9900
C16—C17	1.397 (4)	C63—C64	1.451 (4)
C17—C18	1.386 (4)	C63—H63	0.9500
C18—C19	1.378 (4)	C64—C69	1.389 (4)
C18—H18	0.9500	C64—C65	1.410 (4)
C19—H19	0.9500	C65—C66	1.385 (4)
C20—H20A	0.9800	C66—C67	1.397 (4)
C20—H20B	0.9800	C67—C68	1.391 (4)
C20—H20C	0.9800	C68—C69	1.374 (4)
C21—H21A	0.9800	C68—H68	0.9500
C21—H21B	0.9800	C69—H69	0.9500
C21—H21C	0.9800	C70—H70A	0.9800
C22—H22A	0.9800	C70—H70B	0.9800
C22—H22B	0.9800	C70—H70C	0.9800
C22—H22C	0.9800	C71—H71A	0.9800
C23—H23A	0.9800	C71—H71B	0.9800
C23—H23B	0.9800	C71—H71C	0.9800
C23—H23C	0.9800	C72—H72A	0.9800
C24—H24A	0.9800	C72—H72B	0.9800
C24—H24B	0.9800	C72—H72C	0.9800
C24—H24C	0.9800	C73—H73A	0.9800
C25—H25A	0.9800	C73—H73B	0.9800
C25—H25B	0.9800	C73—H73C	0.9800
C25—H25C	0.9800	C74—H74A	0.9800
C26—C31	1.378 (4)	C74—H74B	0.9800
C26—C27	1.395 (4)	C74—H74C	0.9800
C27—C28	1.390 (4)	C75—H75A	0.9800
C28—C29	1.414 (4)	C75—H75B	0.9800
C29—C30	1.390 (4)	C75—H75C	0.9800
C1—O1—C20	117.8 (3)	H37A—C37—H37B	108.7
C2—O2—C21	115.3 (2)	C35—C38—C39	131.1 (3)
C3—O3—C22	115.1 (2)	C35—C38—H38	114.4
C15—O5—C23	112.0 (2)	C39—C38—H38	114.4
C16—O6—C24	116.5 (3)	C44—C39—C40	117.1 (3)
C17—O7—C25	117.1 (2)	C44—C39—C38	124.3 (3)
C26—O8—C45	117.6 (3)	C40—C39—C38	118.6 (3)
C27—O9—C46	115.9 (2)	O12—C40—C41	119.1 (3)
C28—O10—C47	117.1 (2)	O12—C40—C39	119.6 (3)
C40—O12—C48	113.9 (2)	C41—C40—C39	121.3 (3)
C41—O13—C49	115.5 (2)	O13—C41—C40	118.8 (3)
C42—O14—C50	117.7 (2)	O13—C41—C42	121.3 (3)
C51—O15—C70	117.5 (3)	C40—C41—C42	119.7 (3)
C52—O16—C71	115.7 (3)	O14—C42—C43	124.8 (3)
C53—O17—C72	115.8 (3)	O14—C42—C41	115.8 (3)
C65—O19—C73	115.4 (3)	C43—C42—C41	119.4 (3)
C66—O20—C74	116.1 (2)	C44—C43—C42	120.3 (3)
C67—O21—C75	117.4 (2)	C44—C43—H43	119.9
O1—C1—C6	123.7 (3)	C42—C43—H43	119.9
O1—C1—C2	115.7 (3)	C43—C44—C39	122.2 (3)
C6—C1—C2	120.7 (3)	C43—C44—H44	118.9
O2—C2—C1	122.1 (3)	C39—C44—H44	118.9
O2—C2—C3	118.4 (3)	O8—C45—H45A	109.5
C1—C2—C3	119.4 (3)	O8—C45—H45B	109.5
O3—C3—C2	120.3 (3)	H45A—C45—H45B	109.5
O3—C3—C4	118.5 (3)	O8—C45—H45C	109.5
C2—C3—C4	121.2 (3)	H45A—C45—H45C	109.5
C5—C4—C3	117.2 (3)	H45B—C45—H45C	109.5
C5—C4—C7	124.4 (3)	O9—C46—H46A	109.5
C3—C4—C7	118.4 (3)	O9—C46—H46B	109.5
C6—C5—C4	122.4 (3)	H46A—C46—H46B	109.5
C6—C5—H5	118.8	O9—C46—H46C	109.5
C4—C5—H5	118.8	H46A—C46—H46C	109.5
C5—C6—C1	119.2 (3)	H46B—C46—H46C	109.5
C5—C6—H6	120.4	O10—C47—H47A	109.5
C1—C6—H6	120.4	O10—C47—H47B	109.5
C8—C7—C4	131.0 (3)	H47A—C47—H47B	109.5
C8—C7—H7	114.5	O10—C47—H47C	109.5
C4—C7—H7	114.5	H47A—C47—H47C	109.5
C7—C8—C9	119.9 (3)	H47B—C47—H47C	109.5
C7—C8—C12	131.6 (3)	O12—C48—H48A	109.5
C9—C8—C12	108.4 (3)	O12—C48—H48B	109.5
O4—C9—C10	125.9 (3)	H48A—C48—H48B	109.5
O4—C9—C8	125.1 (3)	O12—C48—H48C	109.5
C10—C9—C8	108.9 (3)	H48A—C48—H48C	109.5
C13—C10—C9	118.5 (3)	H48B—C48—H48C	109.5
C13—C10—C11	132.3 (3)	O13—C49—H49A	109.5
C9—C10—C11	109.2 (3)	O13—C49—H49B	109.5
C10—C11—C12	106.4 (2)	H49A—C49—H49B	109.5
C10—C11—H11A	110.5	O13—C49—H49C	109.5
C12—C11—H11A	110.5	H49A—C49—H49C	109.5
C10—C11—H11B	110.5	H49B—C49—H49C	109.5
C12—C11—H11B	110.5	O14—C50—H50A	109.5
H11A—C11—H11B	108.6	O14—C50—H50B	109.5
C8—C12—C11	106.9 (2)	H50A—C50—H50B	109.5
C8—C12—H12A	110.3	O14—C50—H50C	109.5
C11—C12—H12A	110.3	H50A—C50—H50C	109.5
C8—C12—H12B	110.3	H50B—C50—H50C	109.5
C11—C12—H12B	110.3	O15—C51—C56	124.9 (3)
H12A—C12—H12B	108.6	O15—C51—C52	115.2 (3)
C10—C13—C14	131.5 (3)	C56—C51—C52	119.9 (3)
C10—C13—H13	114.2	O16—C52—C53	118.6 (3)
C14—C13—H13	114.2	O16—C52—C51	121.4 (3)
C19—C14—C15	117.1 (3)	C53—C52—C51	119.8 (3)
C19—C14—C13	125.2 (3)	O17—C53—C52	120.8 (3)
C15—C14—C13	117.7 (3)	O17—C53—C54	118.0 (3)
O5—C15—C16	118.9 (3)	C52—C53—C54	121.2 (3)
O5—C15—C14	119.5 (3)	C55—C54—C53	116.8 (3)
C16—C15—C14	121.6 (3)	C55—C54—C57	124.1 (3)
C15—C16—O6	118.9 (3)	C53—C54—C57	119.1 (3)
C15—C16—C17	119.6 (3)	C54—C55—C56	122.3 (3)
O6—C16—C17	121.3 (3)	C54—C55—H55	118.9
O7—C17—C18	124.9 (3)	C56—C55—H55	118.9
O7—C17—C16	115.5 (3)	C51—C56—C55	120.0 (3)
C18—C17—C16	119.6 (3)	C51—C56—H56	120.0
C19—C18—C17	120.2 (3)	C55—C56—H56	120.0
C19—C18—H18	119.9	C58—C57—C54	130.5 (3)
C17—C18—H18	119.9	C58—C57—H57	114.7
C18—C19—C14	121.8 (3)	C54—C57—H57	114.7
C18—C19—H19	119.1	C57—C58—C59	118.8 (3)
C14—C19—H19	119.1	C57—C58—C62	132.1 (3)
O1—C20—H20A	109.5	C59—C58—C62	109.0 (3)
O1—C20—H20B	109.5	O18—C59—C60	126.2 (3)
H20A—C20—H20B	109.5	O18—C59—C58	125.6 (3)
O1—C20—H20C	109.5	C60—C59—C58	108.2 (3)
H20A—C20—H20C	109.5	C63—C60—C59	118.7 (3)
H20B—C20—H20C	109.5	C63—C60—C61	131.6 (3)
O2—C21—H21A	109.5	C59—C60—C61	109.7 (3)
O2—C21—H21B	109.5	C60—C61—C62	106.1 (3)
H21A—C21—H21B	109.5	C60—C61—H61A	110.5
O2—C21—H21C	109.5	C62—C61—H61A	110.5
H21A—C21—H21C	109.5	C60—C61—H61B	110.5
H21B—C21—H21C	109.5	C62—C61—H61B	110.5
O3—C22—H22A	109.5	H61A—C61—H61B	108.7
O3—C22—H22B	109.5	C58—C62—C61	106.9 (3)
H22A—C22—H22B	109.5	C58—C62—H62A	110.3
O3—C22—H22C	109.5	C61—C62—H62A	110.3
H22A—C22—H22C	109.5	C58—C62—H62B	110.3
H22B—C22—H22C	109.5	C61—C62—H62B	110.3
O5—C23—H23A	109.5	H62A—C62—H62B	108.6
O5—C23—H23B	109.5	C60—C63—C64	131.6 (3)
H23A—C23—H23B	109.5	C60—C63—H63	114.2
O5—C23—H23C	109.5	C64—C63—H63	114.2
H23A—C23—H23C	109.5	C69—C64—C65	116.8 (3)
H23B—C23—H23C	109.5	C69—C64—C63	125.0 (3)
O6—C24—H24A	109.5	C65—C64—C63	118.2 (3)
O6—C24—H24B	109.5	O19—C65—C66	119.5 (3)
H24A—C24—H24B	109.5	O19—C65—C64	118.7 (3)
O6—C24—H24C	109.5	C66—C65—C64	121.7 (3)
H24A—C24—H24C	109.5	O20—C66—C65	118.9 (3)
H24B—C24—H24C	109.5	O20—C66—C67	121.3 (3)
O7—C25—H25A	109.5	C65—C66—C67	119.6 (3)
O7—C25—H25B	109.5	O21—C67—C68	124.8 (3)
H25A—C25—H25B	109.5	O21—C67—C66	115.9 (3)
O7—C25—H25C	109.5	C68—C67—C66	119.3 (3)
H25A—C25—H25C	109.5	C69—C68—C67	120.1 (3)
H25B—C25—H25C	109.5	C69—C68—H68	119.9
O8—C26—C31	124.8 (3)	C67—C68—H68	119.9
O8—C26—C27	115.2 (3)	C68—C69—C64	122.4 (3)
C31—C26—C27	119.9 (3)	C68—C69—H69	118.8
O9—C27—C28	119.1 (3)	C64—C69—H69	118.8
O9—C27—C26	121.4 (3)	O15—C70—H70A	109.5
C28—C27—C26	119.2 (3)	O15—C70—H70B	109.5
O10—C28—C27	120.9 (3)	H70A—C70—H70B	109.5
O10—C28—C29	117.4 (3)	O15—C70—H70C	109.5
C27—C28—C29	121.5 (3)	H70A—C70—H70C	109.5
C30—C29—C28	117.0 (3)	H70B—C70—H70C	109.5
C30—C29—C32	125.0 (3)	O16—C71—H71A	109.5
C28—C29—C32	118.0 (3)	O16—C71—H71B	109.5
C31—C30—C29	121.7 (3)	H71A—C71—H71B	109.5
C31—C30—H30	119.2	O16—C71—H71C	109.5
C29—C30—H30	119.2	H71A—C71—H71C	109.5
C26—C31—C30	120.5 (3)	H71B—C71—H71C	109.5
C26—C31—H31	119.8	O17—C72—H72A	109.5
C30—C31—H31	119.8	O17—C72—H72B	109.5
C33—C32—C29	132.1 (3)	H72A—C72—H72B	109.5
C33—C32—H32	113.9	O17—C72—H72C	109.5
C29—C32—H32	113.9	H72A—C72—H72C	109.5
C32—C33—C34	118.5 (3)	H72B—C72—H72C	109.5
C32—C33—C37	132.2 (3)	O19—C73—H73A	109.5
C34—C33—C37	109.2 (3)	O19—C73—H73B	109.5
O11—C34—C33	125.7 (3)	H73A—C73—H73B	109.5
O11—C34—C35	125.5 (3)	O19—C73—H73C	109.5
C33—C34—C35	108.7 (3)	H73A—C73—H73C	109.5
C38—C35—C34	118.6 (3)	H73B—C73—H73C	109.5
C38—C35—C36	132.1 (3)	O20—C74—H74A	109.5
C34—C35—C36	109.3 (3)	O20—C74—H74B	109.5
C35—C36—C37	106.5 (2)	H74A—C74—H74B	109.5
C35—C36—H36A	110.4	O20—C74—H74C	109.5
C37—C36—H36A	110.4	H74A—C74—H74C	109.5
C35—C36—H36B	110.4	H74B—C74—H74C	109.5
C37—C36—H36B	110.4	O21—C75—H75A	109.5
H36A—C36—H36B	108.6	O21—C75—H75B	109.5
C33—C37—C36	106.2 (3)	H75A—C75—H75B	109.5
C33—C37—H37A	110.5	O21—C75—H75C	109.5
C36—C37—H37A	110.5	H75A—C75—H75C	109.5
C33—C37—H37B	110.5	H75B—C75—H75C	109.5
C36—C37—H37B	110.5
C20—O1—C1—C6	6.2 (4)	C33—C34—C35—C36	−1.0 (3)
C20—O1—C1—C2	−174.8 (3)	C38—C35—C36—C37	178.9 (3)
C21—O2—C2—C1	63.8 (4)	C34—C35—C36—C37	0.3 (3)
C21—O2—C2—C3	−120.1 (3)	C32—C33—C37—C36	−179.1 (3)
O1—C1—C2—O2	−1.1 (4)	C34—C33—C37—C36	−1.1 (3)
C6—C1—C2—O2	177.9 (3)	C35—C36—C37—C33	0.5 (3)
O1—C1—C2—C3	−177.3 (3)	C34—C35—C38—C39	−179.9 (3)
C6—C1—C2—C3	1.7 (5)	C36—C35—C38—C39	1.6 (6)
C22—O3—C3—C2	68.7 (4)	C35—C38—C39—C44	5.6 (5)
C22—O3—C3—C4	−113.2 (3)	C35—C38—C39—C40	−176.0 (3)
O2—C2—C3—O3	2.0 (4)	C48—O12—C40—C41	−85.0 (3)
C1—C2—C3—O3	178.3 (3)	C48—O12—C40—C39	97.4 (3)
O2—C2—C3—C4	−176.0 (3)	C44—C39—C40—O12	178.5 (3)
C1—C2—C3—C4	0.2 (4)	C38—C39—C40—O12	0.1 (4)
O3—C3—C4—C5	−179.8 (3)	C44—C39—C40—C41	1.0 (4)
C2—C3—C4—C5	−1.7 (4)	C38—C39—C40—C41	−177.5 (3)
O3—C3—C4—C7	−0.5 (4)	C49—O13—C41—C40	113.8 (3)
C2—C3—C4—C7	177.5 (3)	C49—O13—C41—C42	−70.6 (4)
C3—C4—C5—C6	1.3 (5)	O12—C40—C41—O13	−2.6 (4)
C7—C4—C5—C6	−177.9 (3)	C39—C40—C41—O13	174.9 (3)
C4—C5—C6—C1	0.6 (5)	O12—C40—C41—C42	−178.3 (3)
O1—C1—C6—C5	176.7 (3)	C39—C40—C41—C42	−0.8 (5)
C2—C1—C6—C5	−2.2 (5)	C50—O14—C42—C43	−0.8 (4)
C5—C4—C7—C8	−10.7 (5)	C50—O14—C42—C41	−179.8 (3)
C3—C4—C7—C8	170.1 (3)	O13—C41—C42—O14	3.3 (4)
C4—C7—C8—C9	−179.1 (3)	C40—C41—C42—O14	178.9 (3)
C4—C7—C8—C12	−1.4 (6)	O13—C41—C42—C43	−175.8 (3)
C7—C8—C9—O4	−1.8 (5)	C40—C41—C42—C43	−0.2 (5)
C12—C8—C9—O4	−179.9 (3)	O14—C42—C43—C44	−178.1 (3)
C7—C8—C9—C10	175.4 (3)	C41—C42—C43—C44	1.0 (5)
C12—C8—C9—C10	−2.7 (3)	C42—C43—C44—C39	−0.8 (5)
O4—C9—C10—C13	−0.4 (5)	C40—C39—C44—C43	−0.2 (5)
C8—C9—C10—C13	−177.6 (3)	C38—C39—C44—C43	178.2 (3)
O4—C9—C10—C11	177.5 (3)	C70—O15—C51—C56	−2.6 (5)
C8—C9—C10—C11	0.3 (3)	C70—O15—C51—C52	178.1 (3)
C13—C10—C11—C12	179.6 (3)	C71—O16—C52—C53	116.7 (3)
C9—C10—C11—C12	2.1 (3)	C71—O16—C52—C51	−67.9 (4)
C7—C8—C12—C11	−173.9 (3)	O15—C51—C52—O16	2.3 (4)
C9—C8—C12—C11	3.9 (3)	C56—C51—C52—O16	−177.1 (3)
C10—C11—C12—C8	−3.7 (3)	O15—C51—C52—C53	177.7 (3)
C9—C10—C13—C14	175.0 (3)	C56—C51—C52—C53	−1.7 (5)
C11—C10—C13—C14	−2.4 (6)	C72—O17—C53—C52	−65.8 (4)
C10—C13—C14—C19	3.6 (5)	C72—O17—C53—C54	116.4 (3)
C10—C13—C14—C15	−175.4 (3)	O16—C52—C53—O17	−1.2 (4)
C23—O5—C15—C16	87.4 (3)	C51—C52—C53—O17	−176.6 (3)
C23—O5—C15—C14	−94.1 (3)	O16—C52—C53—C54	176.5 (3)
C19—C14—C15—O5	178.5 (3)	C51—C52—C53—C54	1.1 (5)
C13—C14—C15—O5	−2.5 (4)	O17—C53—C54—C55	177.9 (3)
C19—C14—C15—C16	−3.0 (4)	C52—C53—C54—C55	0.1 (4)
C13—C14—C15—C16	176.0 (3)	O17—C53—C54—C57	−1.8 (4)
O5—C15—C16—O6	6.8 (4)	C52—C53—C54—C57	−179.6 (3)
C14—C15—C16—O6	−171.7 (3)	C53—C54—C55—C56	−0.7 (5)
O5—C15—C16—C17	−178.9 (3)	C57—C54—C55—C56	179.0 (3)
C14—C15—C16—C17	2.7 (5)	O15—C51—C56—C55	−178.2 (3)
C24—O6—C16—C15	−113.1 (3)	C52—C51—C56—C55	1.2 (5)
C24—O6—C16—C17	72.7 (4)	C54—C55—C56—C51	0.0 (5)
C25—O7—C17—C18	6.5 (4)	C55—C54—C57—C58	8.7 (5)
C25—O7—C17—C16	−175.4 (3)	C53—C54—C57—C58	−171.6 (3)
C15—C16—C17—O7	−178.9 (3)	C54—C57—C58—C59	179.3 (3)
O6—C16—C17—O7	−4.7 (4)	C54—C57—C58—C62	2.4 (6)
C15—C16—C17—C18	−0.7 (5)	C57—C58—C59—O18	3.6 (5)
O6—C16—C17—C18	173.5 (3)	C62—C58—C59—O18	−178.8 (3)
O7—C17—C18—C19	177.2 (3)	C57—C58—C59—C60	−175.3 (3)
C16—C17—C18—C19	−0.8 (5)	C62—C58—C59—C60	2.3 (3)
C17—C18—C19—C14	0.4 (5)	O18—C59—C60—C63	−3.0 (5)
C15—C14—C19—C18	1.5 (4)	C58—C59—C60—C63	175.8 (3)
C13—C14—C19—C18	−177.5 (3)	O18—C59—C60—C61	179.9 (3)
C45—O8—C26—C31	−8.8 (4)	C58—C59—C60—C61	−1.3 (3)
C45—O8—C26—C27	169.9 (3)	C63—C60—C61—C62	−176.8 (3)
C46—O9—C27—C28	−119.4 (3)	C59—C60—C61—C62	−0.2 (4)
C46—O9—C27—C26	67.6 (4)	C57—C58—C62—C61	174.7 (3)
O8—C26—C27—O9	−3.8 (4)	C59—C58—C62—C61	−2.4 (4)
C31—C26—C27—O9	175.0 (3)	C60—C61—C62—C58	1.6 (4)
O8—C26—C27—C28	−176.8 (3)	C59—C60—C63—C64	−177.7 (3)
C31—C26—C27—C28	2.0 (5)	C61—C60—C63—C64	−1.3 (6)
C47—O10—C28—C27	53.7 (4)	C60—C63—C64—C69	−13.9 (5)
C47—O10—C28—C29	−130.4 (3)	C60—C63—C64—C65	166.0 (3)
O9—C27—C28—O10	4.2 (4)	C73—O19—C65—C66	80.9 (4)
C26—C27—C28—O10	177.4 (3)	C73—O19—C65—C64	−102.2 (3)
O9—C27—C28—C29	−171.5 (3)	C69—C64—C65—O19	−175.7 (3)
C26—C27—C28—C29	1.7 (4)	C63—C64—C65—O19	4.3 (4)
O10—C28—C29—C30	179.9 (3)	C69—C64—C65—C66	1.0 (4)
C27—C28—C29—C30	−4.2 (4)	C63—C64—C65—C66	−178.9 (3)
O10—C28—C29—C32	0.0 (4)	C74—O20—C66—C65	−112.4 (3)
C27—C28—C29—C32	175.8 (3)	C74—O20—C66—C67	71.5 (4)
C28—C29—C30—C31	3.3 (4)	O19—C65—C66—O20	−0.6 (4)
C32—C29—C30—C31	−176.8 (3)	C64—C65—C66—O20	−177.4 (3)
O8—C26—C31—C30	175.7 (3)	O19—C65—C66—C67	175.5 (3)
C27—C26—C31—C30	−2.9 (5)	C64—C65—C66—C67	−1.2 (4)
C29—C30—C31—C26	0.2 (5)	C75—O21—C67—C68	4.6 (4)
C30—C29—C32—C33	−4.6 (5)	C75—O21—C67—C66	−176.3 (3)
C28—C29—C32—C33	175.3 (3)	O20—C66—C67—O21	−2.5 (4)
C29—C32—C33—C34	−179.0 (3)	C65—C66—C67—O21	−178.5 (3)
C29—C32—C33—C37	−1.1 (6)	O20—C66—C67—C68	176.7 (3)
C32—C33—C34—O11	−1.2 (5)	C65—C66—C67—C68	0.6 (5)
C37—C33—C34—O11	−179.6 (3)	O21—C67—C68—C69	179.2 (3)
C32—C33—C34—C35	179.6 (3)	C66—C67—C68—C69	0.1 (5)
C37—C33—C34—C35	1.3 (3)	C67—C68—C69—C64	−0.3 (5)
O11—C34—C35—C38	1.1 (5)	C65—C64—C69—C68	−0.2 (5)
C33—C34—C35—C38	−179.8 (3)	C63—C64—C69—C68	179.7 (3)
O11—C34—C35—C36	179.9 (3)