5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetra­pentoxycalix[4]arene

The mol­ecule of the title compound, C₆₄H₉₆O₄, adopts the typical pinched-cone conformation. The dihedral angles between the reference plane (defined by the C atoms of the methyl­ene bridges) and the benzene rings are 86.88 (4), 136.64 (5), 87.22 (4) and 133.99 (4)°.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.003 Å
• Disorder in main residue
• R factor = 0.050
• wR factor = 0.148
• Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for       C125

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.13 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.54 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C122
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C12'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C37
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C47
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C123
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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

---

Computing details

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

5,11,17,23-Tetra-tert-butyl-25,26,27,28-tetrapentoxycalix[4]arene

Crystal data

C64H96O4	F(000) = 2048
Mr = 929.41	Dx = 1.036 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 77341 reflections
a = 15.8573 (8) Å	θ = 2.0–25.8°
b = 20.0393 (13) Å	µ = 0.06 mm^−1
c = 20.0147 (10) Å	T = 173 K
β = 110.436 (4)°	Block, colourless
V = 5959.8 (6) Å^3	0.46 × 0.42 × 0.24 mm
Z = 4

Data collection

Stoe IPDS-II two-circle diffractometer	8021 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.071
Graphite monochromator	θmax = 25.9°, θmin = 2.2°
ω scans	h = −19→19
84719 measured reflections	k = −24→24
11556 independent reflections	l = −24→24

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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.148	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0906P)^2] where P = (Fo^2 + 2Fc^2)/3
11556 reflections	(Δ/σ)max < 0.001
632 parameters	Δρmax = 0.33 e Å^−3
6 restraints	Δρmin = −0.17 e Å^−3

Special details

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 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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.73594 (11)	0.07222 (8)	0.29467 (8)	0.0418 (3)
H1A	0.7281	0.0235	0.2871	0.050*
H1B	0.7605	0.0904	0.2592	0.050*
C11	0.64516 (10)	0.10475 (8)	0.28492 (8)	0.0396 (3)
C12	0.61021 (10)	0.15694 (8)	0.23659 (8)	0.0392 (3)
C13	0.53287 (10)	0.19114 (8)	0.23581 (8)	0.0405 (3)
C14	0.48777 (11)	0.16899 (9)	0.28023 (8)	0.0439 (4)
H14	0.4350	0.1919	0.2794	0.053*
C15	0.51705 (11)	0.11448 (9)	0.32577 (8)	0.0441 (4)
C16	0.59717 (11)	0.08439 (8)	0.32774 (8)	0.0427 (4)
H16	0.6200	0.0483	0.3598	0.051*
C17	0.46373 (13)	0.08644 (10)	0.37085 (10)	0.0529 (4)
C18	0.52657 (15)	0.07712 (11)	0.44842 (10)	0.0625 (5)
H18A	0.5765	0.0477	0.4497	0.094*
H18B	0.4930	0.0571	0.4762	0.094*
H18C	0.5504	0.1206	0.4689	0.094*
C19	0.38637 (15)	0.13207 (13)	0.37014 (13)	0.0725 (6)
H19A	0.4103	0.1758	0.3896	0.109*
H19B	0.3544	0.1123	0.3993	0.109*
H19C	0.3447	0.1374	0.3210	0.109*
C20	0.42514 (17)	0.01809 (12)	0.34031 (13)	0.0731 (6)
H20A	0.4743	−0.0116	0.3405	0.110*
H20B	0.3833	0.0236	0.2913	0.110*
H20C	0.3932	−0.0013	0.3696	0.110*
O12	0.65273 (7)	0.17496 (6)	0.18897 (5)	0.0426 (3)
C121	0.61101 (13)	0.14461 (10)	0.11990 (8)	0.0511 (4)
H12A	0.5459	0.1550	0.1013	0.061*
H12B	0.6182	0.0955	0.1239	0.061*
C122	0.65453 (14)	0.17108 (15)	0.07035 (10)	0.0794 (7)
H12C	0.6318	0.2174	0.0608	0.095*	0.480 (6)
H12D	0.6263	0.1464	0.0252	0.095*	0.480 (6)
H12L	0.6701	0.2189	0.0797	0.095*	0.520 (6)
H12M	0.6161	0.1649	0.0198	0.095*	0.520 (6)
C123	0.7493 (2)	0.1763 (2)	0.07826 (19)	0.0520 (13)	0.480 (6)
H12E	0.7864	0.1862	0.1284	0.062*	0.480 (6)
H12F	0.7581	0.2124	0.0476	0.062*	0.480 (6)
C124	0.7753 (4)	0.1094 (3)	0.0558 (3)	0.0705 (15)	0.480 (6)
H12G	0.7413	0.1027	0.0044	0.085*	0.480 (6)
H12H	0.7572	0.0736	0.0822	0.085*	0.480 (6)
C12'	0.7467 (3)	0.1240 (2)	0.0927 (2)	0.0570 (13)	0.520 (6)
H12N	0.7828	0.1307	0.1437	0.068*	0.520 (6)
H12O	0.7296	0.0763	0.0855	0.068*	0.520 (6)
C12"	0.8023 (3)	0.1431 (3)	0.0467 (2)	0.0696 (14)	0.520 (6)
H12P	0.7674	0.1350	−0.0043	0.083*	0.520 (6)
H12Q	0.8188	0.1909	0.0531	0.083*	0.520 (6)
C125	0.8827 (2)	0.10187 (18)	0.06972 (17)	0.1030 (9)
H12I	0.8953	0.0577	0.0544	0.154*	0.480 (6)
H12J	0.9005	0.1363	0.0424	0.154*	0.480 (6)
H12K	0.9170	0.1077	0.1206	0.154*	0.480 (6)
H12R	0.9199	0.1131	0.0412	0.154*	0.520 (6)
H12S	0.9168	0.1106	0.1202	0.154*	0.520 (6)
H12T	0.8662	0.0546	0.0633	0.154*	0.520 (6)
C2	0.49797 (11)	0.25249 (9)	0.18939 (8)	0.0454 (4)
H2A	0.5343	0.2596	0.1586	0.054*
H2B	0.4349	0.2447	0.1581	0.054*
C21	0.50232 (11)	0.31486 (8)	0.23391 (8)	0.0421 (4)
C22	0.58484 (11)	0.34547 (8)	0.26818 (8)	0.0409 (3)
C23	0.59303 (11)	0.39921 (8)	0.31456 (8)	0.0438 (4)
C24	0.51531 (12)	0.42370 (9)	0.32297 (9)	0.0471 (4)
H24	0.5201	0.4610	0.3534	0.057*
C25	0.43039 (11)	0.39569 (9)	0.28849 (8)	0.0453 (4)
C26	0.42618 (11)	0.34083 (8)	0.24485 (8)	0.0437 (4)
H26	0.3695	0.3202	0.2216	0.052*
C27	0.34832 (12)	0.42472 (10)	0.30234 (10)	0.0539 (4)
C28	0.26060 (14)	0.39184 (12)	0.25583 (13)	0.0687 (6)
H28A	0.2101	0.4117	0.2662	0.103*
H28B	0.2632	0.3439	0.2660	0.103*
H28C	0.2522	0.3988	0.2054	0.103*
C29	0.34058 (15)	0.49987 (11)	0.28600 (13)	0.0709 (6)
H29A	0.3962	0.5223	0.3152	0.106*
H29B	0.2897	0.5183	0.2970	0.106*
H29C	0.3309	0.5069	0.2354	0.106*
C30	0.36051 (17)	0.41419 (17)	0.38108 (12)	0.0862 (8)
H30A	0.4167	0.4352	0.4112	0.129*
H30B	0.3628	0.3663	0.3914	0.129*
H30C	0.3098	0.4343	0.3910	0.129*
O22	0.66158 (7)	0.31987 (6)	0.25975 (6)	0.0443 (3)
C221	0.68427 (13)	0.35256 (10)	0.20461 (10)	0.0530 (4)
H22A	0.6886	0.4013	0.2130	0.064*
H22B	0.6371	0.3440	0.1577	0.064*
C222	0.77314 (12)	0.32571 (10)	0.20543 (9)	0.0509 (4)
H22C	0.7689	0.2766	0.2000	0.061*
H22D	0.8199	0.3358	0.2521	0.061*
C223	0.80109 (14)	0.35514 (11)	0.14648 (11)	0.0594 (5)
H22E	0.7568	0.3413	0.1000	0.071*
H22F	0.7986	0.4044	0.1491	0.071*
C224	0.89415 (15)	0.33519 (12)	0.14879 (12)	0.0671 (5)
H22G	0.8991	0.2859	0.1505	0.081*
H22H	0.9395	0.3532	0.1928	0.081*
C225	0.9144 (2)	0.36080 (15)	0.08435 (15)	0.0880 (8)
H22I	0.9750	0.3468	0.0879	0.132*
H22J	0.9108	0.4096	0.0830	0.132*
H22K	0.8703	0.3425	0.0407	0.132*
C3	0.68566 (12)	0.42255 (8)	0.36192 (9)	0.0477 (4)
H3A	0.6811	0.4664	0.3832	0.057*
H3B	0.7253	0.4275	0.3335	0.057*
C31	0.72460 (11)	0.37083 (8)	0.42051 (8)	0.0429 (4)
C32	0.80408 (11)	0.33605 (8)	0.42788 (8)	0.0409 (3)
C33	0.83119 (11)	0.28218 (8)	0.47473 (8)	0.0408 (3)
C34	0.77946 (11)	0.26547 (8)	0.51606 (8)	0.0442 (4)
H34	0.7973	0.2285	0.5476	0.053*
C35	0.70244 (11)	0.30105 (9)	0.51272 (9)	0.0455 (4)
C36	0.67675 (11)	0.35302 (9)	0.46379 (9)	0.0458 (4)
H36	0.6239	0.3774	0.4599	0.055*
C37	0.64344 (13)	0.28301 (10)	0.55706 (10)	0.0568 (5)
C38	0.54603 (14)	0.27125 (12)	0.50624 (14)	0.0732 (6)
H38A	0.5238	0.3114	0.4775	0.110*
H38B	0.5076	0.2614	0.5342	0.110*
H38C	0.5447	0.2335	0.4747	0.110*
C39	0.67460 (16)	0.22017 (14)	0.60065 (13)	0.0806 (7)
H39A	0.6350	0.2109	0.6277	0.121*
H39B	0.7364	0.2263	0.6337	0.121*
H39C	0.6726	0.1826	0.5687	0.121*
C40	0.6421 (2)	0.34174 (15)	0.60604 (15)	0.0907 (8)
H40A	0.6217	0.3821	0.5773	0.136*
H40B	0.7029	0.3490	0.6405	0.136*
H40C	0.6010	0.3316	0.6316	0.136*
O32	0.85499 (7)	0.35501 (6)	0.38700 (6)	0.0442 (3)
C321	0.91724 (11)	0.40716 (9)	0.42033 (9)	0.0469 (4)
H32A	0.9615	0.3909	0.4658	0.056*
H32B	0.8847	0.4456	0.4309	0.056*
C322	0.96491 (13)	0.42846 (10)	0.37093 (10)	0.0544 (4)
H32C	0.9204	0.4473	0.3270	0.065*
H32D	0.9924	0.3888	0.3572	0.065*
C323	1.03772 (12)	0.48010 (9)	0.40436 (9)	0.0517 (4)
H32E	1.0115	0.5171	0.4235	0.062*
H32F	1.0857	0.4593	0.4449	0.062*
C324	1.07910 (15)	0.50837 (12)	0.35311 (12)	0.0665 (5)
H32G	1.0311	0.5293	0.3126	0.080*
H32H	1.1051	0.4713	0.3338	0.080*
C325	1.15178 (18)	0.55958 (13)	0.38633 (14)	0.0804 (7)
H32I	1.1754	0.5761	0.3502	0.121*
H32J	1.2006	0.5390	0.4255	0.121*
H32K	1.1264	0.5969	0.4048	0.121*
C4	0.91229 (10)	0.23961 (8)	0.47788 (8)	0.0425 (4)
H4A	0.9400	0.2578	0.4444	0.051*
H4B	0.9577	0.2414	0.5266	0.051*
C41	0.88460 (10)	0.16783 (8)	0.45850 (8)	0.0414 (3)
C42	0.84138 (10)	0.14913 (8)	0.38757 (8)	0.0377 (3)
C43	0.80102 (10)	0.08629 (8)	0.36987 (8)	0.0402 (3)
C44	0.81444 (11)	0.03999 (8)	0.42467 (8)	0.0425 (4)
H44	0.7893	−0.0033	0.4130	0.051*
C45	0.86333 (11)	0.05471 (8)	0.49590 (8)	0.0419 (4)
C46	0.89542 (11)	0.11973 (8)	0.51156 (8)	0.0433 (4)
H46	0.9257	0.1318	0.5600	0.052*
C47	0.87657 (12)	0.00149 (9)	0.55407 (9)	0.0487 (4)
C48	0.90099 (18)	−0.06603 (10)	0.52915 (12)	0.0726 (6)
H48A	0.9574	−0.0616	0.5197	0.109*
H48B	0.8528	−0.0799	0.4854	0.109*
H48C	0.9084	−0.0996	0.5664	0.109*
C49	0.95382 (17)	0.01879 (11)	0.62327 (11)	0.0712 (6)
H49A	1.0099	0.0232	0.6134	0.107*
H49B	0.9603	−0.0168	0.6583	0.107*
H49C	0.9406	0.0610	0.6422	0.107*
C50	0.78940 (18)	−0.00566 (16)	0.56898 (15)	0.0896 (8)
H50A	0.7402	−0.0165	0.5246	0.134*
H50B	0.7760	0.0364	0.5882	0.134*
H50C	0.7958	−0.0415	0.6038	0.134*
O42	0.83515 (8)	0.19435 (6)	0.33356 (6)	0.0448 (3)
C421	0.89597 (12)	0.17871 (10)	0.29629 (9)	0.0493 (4)
H42A	0.8675	0.1913	0.2455	0.059*
H42B	0.9067	0.1300	0.2984	0.059*
C422	0.98484 (12)	0.21423 (10)	0.32721 (10)	0.0539 (4)
H42C	1.0134	0.2017	0.3780	0.065*
H42D	0.9743	0.2630	0.3249	0.065*
C423	1.04851 (15)	0.19718 (12)	0.28759 (11)	0.0654 (5)
H42E	1.0157	0.2022	0.2358	0.079*
H42F	1.0665	0.1498	0.2967	0.079*
C424	1.13364 (19)	0.24026 (17)	0.30854 (17)	0.0938 (8)
H42G	1.1700	0.2265	0.2795	0.113*
H42H	1.1158	0.2873	0.2967	0.113*
C425	1.1908 (2)	0.2362 (2)	0.38511 (19)	0.1179 (12)
H42I	1.2436	0.2650	0.3942	0.177*
H42J	1.2104	0.1900	0.3972	0.177*
H42K	1.1561	0.2510	0.4144	0.177*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0400 (8)	0.0417 (8)	0.0409 (8)	0.0018 (7)	0.0104 (7)	−0.0032 (6)
C11	0.0346 (8)	0.0429 (9)	0.0360 (7)	−0.0023 (6)	0.0056 (6)	−0.0049 (6)
C12	0.0366 (8)	0.0445 (9)	0.0332 (7)	−0.0046 (6)	0.0078 (6)	−0.0041 (6)
C13	0.0367 (8)	0.0448 (9)	0.0337 (7)	−0.0010 (6)	0.0044 (6)	−0.0042 (6)
C14	0.0347 (8)	0.0514 (10)	0.0416 (8)	−0.0005 (7)	0.0083 (6)	−0.0049 (7)
C15	0.0380 (8)	0.0519 (10)	0.0392 (8)	−0.0051 (7)	0.0096 (6)	−0.0042 (7)
C16	0.0392 (8)	0.0441 (9)	0.0397 (8)	−0.0028 (7)	0.0072 (6)	0.0010 (6)
C17	0.0491 (10)	0.0619 (11)	0.0500 (9)	−0.0068 (8)	0.0201 (8)	−0.0015 (8)
C18	0.0730 (13)	0.0689 (13)	0.0496 (10)	−0.0029 (10)	0.0266 (9)	0.0041 (9)
C19	0.0593 (13)	0.0939 (17)	0.0767 (13)	0.0073 (11)	0.0392 (11)	0.0134 (12)
C20	0.0728 (14)	0.0781 (15)	0.0753 (14)	−0.0306 (12)	0.0346 (11)	−0.0092 (11)
O12	0.0421 (6)	0.0505 (6)	0.0334 (5)	−0.0024 (5)	0.0110 (4)	−0.0040 (4)
C121	0.0503 (10)	0.0601 (11)	0.0376 (8)	0.0009 (8)	0.0087 (7)	−0.0116 (7)
C122	0.0570 (12)	0.140 (2)	0.0430 (10)	−0.0186 (13)	0.0199 (9)	−0.0242 (12)
C123	0.056 (2)	0.061 (3)	0.0393 (19)	−0.0039 (18)	0.0162 (16)	−0.0033 (17)
C124	0.068 (3)	0.062 (3)	0.087 (4)	0.013 (3)	0.034 (3)	0.007 (3)
C12'	0.060 (2)	0.069 (3)	0.0451 (19)	0.0016 (19)	0.0224 (18)	0.0027 (18)
C12"	0.080 (3)	0.075 (3)	0.065 (3)	−0.008 (3)	0.040 (2)	0.006 (2)
C125	0.089 (2)	0.131 (3)	0.0966 (19)	0.0164 (18)	0.0414 (16)	0.0177 (18)
C2	0.0422 (9)	0.0526 (10)	0.0354 (8)	0.0069 (7)	0.0061 (6)	−0.0004 (7)
C21	0.0428 (9)	0.0466 (9)	0.0338 (7)	0.0064 (7)	0.0096 (6)	0.0053 (6)
C22	0.0397 (8)	0.0446 (9)	0.0384 (8)	0.0086 (7)	0.0135 (6)	0.0075 (6)
C23	0.0429 (9)	0.0430 (9)	0.0422 (8)	0.0036 (7)	0.0105 (7)	0.0039 (7)
C24	0.0497 (10)	0.0458 (9)	0.0441 (8)	0.0082 (7)	0.0141 (7)	0.0000 (7)
C25	0.0432 (9)	0.0525 (10)	0.0391 (8)	0.0089 (7)	0.0129 (7)	0.0063 (7)
C26	0.0373 (8)	0.0499 (9)	0.0399 (8)	0.0043 (7)	0.0085 (6)	0.0044 (7)
C27	0.0455 (10)	0.0669 (12)	0.0498 (9)	0.0129 (8)	0.0173 (8)	0.0011 (8)
C28	0.0450 (11)	0.0797 (15)	0.0824 (14)	0.0114 (10)	0.0236 (10)	−0.0033 (11)
C29	0.0608 (13)	0.0677 (13)	0.0821 (14)	0.0192 (10)	0.0221 (11)	−0.0085 (11)
C30	0.0690 (15)	0.140 (2)	0.0578 (12)	0.0293 (15)	0.0322 (11)	0.0117 (13)
O22	0.0410 (6)	0.0474 (6)	0.0456 (6)	0.0074 (5)	0.0165 (5)	0.0066 (5)
C221	0.0519 (10)	0.0586 (11)	0.0535 (10)	0.0097 (8)	0.0246 (8)	0.0145 (8)
C222	0.0487 (10)	0.0570 (10)	0.0492 (9)	0.0071 (8)	0.0196 (8)	0.0057 (8)
C223	0.0631 (12)	0.0625 (12)	0.0603 (11)	0.0124 (9)	0.0312 (9)	0.0134 (9)
C224	0.0657 (13)	0.0727 (14)	0.0739 (13)	0.0092 (10)	0.0383 (11)	0.0086 (10)
C225	0.0977 (19)	0.0923 (18)	0.1005 (18)	0.0090 (15)	0.0678 (16)	0.0127 (14)
C3	0.0420 (9)	0.0418 (9)	0.0541 (9)	0.0011 (7)	0.0103 (7)	0.0007 (7)
C31	0.0398 (9)	0.0406 (9)	0.0427 (8)	−0.0031 (7)	0.0072 (7)	−0.0058 (6)
C32	0.0385 (8)	0.0435 (9)	0.0375 (7)	−0.0052 (7)	0.0094 (6)	−0.0064 (6)
C33	0.0379 (8)	0.0420 (8)	0.0359 (7)	−0.0019 (6)	0.0045 (6)	−0.0071 (6)
C34	0.0444 (9)	0.0455 (9)	0.0371 (8)	−0.0033 (7)	0.0071 (7)	−0.0024 (6)
C35	0.0405 (9)	0.0501 (9)	0.0429 (8)	−0.0052 (7)	0.0109 (7)	−0.0058 (7)
C36	0.0378 (8)	0.0485 (9)	0.0479 (9)	0.0003 (7)	0.0109 (7)	−0.0058 (7)
C37	0.0507 (11)	0.0638 (12)	0.0585 (10)	−0.0064 (9)	0.0224 (9)	−0.0008 (9)
C38	0.0499 (12)	0.0687 (14)	0.0957 (16)	−0.0041 (10)	0.0189 (11)	0.0174 (12)
C39	0.0566 (13)	0.1084 (19)	0.0789 (15)	0.0036 (12)	0.0263 (11)	0.0340 (13)
C40	0.101 (2)	0.103 (2)	0.0933 (17)	−0.0295 (16)	0.0648 (16)	−0.0277 (15)
O32	0.0417 (6)	0.0448 (6)	0.0442 (6)	−0.0063 (5)	0.0125 (5)	−0.0041 (5)
C321	0.0429 (9)	0.0465 (9)	0.0460 (9)	−0.0067 (7)	0.0089 (7)	−0.0031 (7)
C322	0.0553 (11)	0.0537 (10)	0.0524 (10)	−0.0091 (8)	0.0166 (8)	−0.0045 (8)
C323	0.0476 (10)	0.0528 (10)	0.0515 (9)	−0.0051 (8)	0.0134 (8)	−0.0002 (8)
C324	0.0642 (13)	0.0726 (14)	0.0662 (12)	−0.0175 (10)	0.0272 (10)	−0.0082 (10)
C325	0.0759 (15)	0.0813 (16)	0.0917 (16)	−0.0309 (12)	0.0388 (13)	−0.0124 (13)
C4	0.0363 (8)	0.0448 (9)	0.0406 (8)	−0.0013 (6)	0.0063 (6)	−0.0035 (6)
C41	0.0329 (8)	0.0432 (9)	0.0449 (8)	0.0014 (6)	0.0096 (6)	−0.0025 (7)
C42	0.0312 (7)	0.0409 (8)	0.0391 (7)	0.0048 (6)	0.0101 (6)	0.0030 (6)
C43	0.0348 (8)	0.0444 (9)	0.0409 (8)	0.0035 (6)	0.0123 (6)	−0.0027 (6)
C44	0.0386 (8)	0.0406 (9)	0.0468 (8)	0.0009 (7)	0.0133 (7)	−0.0007 (7)
C45	0.0374 (8)	0.0443 (9)	0.0438 (8)	0.0038 (6)	0.0138 (7)	0.0014 (7)
C46	0.0390 (8)	0.0493 (9)	0.0382 (8)	0.0029 (7)	0.0092 (6)	−0.0007 (7)
C47	0.0485 (10)	0.0508 (10)	0.0462 (9)	0.0037 (8)	0.0157 (7)	0.0065 (7)
C48	0.1003 (18)	0.0520 (12)	0.0597 (12)	0.0135 (11)	0.0209 (12)	0.0090 (9)
C49	0.0850 (15)	0.0651 (13)	0.0498 (10)	0.0002 (11)	0.0066 (10)	0.0140 (9)
C50	0.0729 (15)	0.117 (2)	0.0905 (17)	0.0165 (14)	0.0427 (13)	0.0490 (16)
O42	0.0427 (6)	0.0466 (6)	0.0432 (6)	0.0038 (5)	0.0128 (5)	0.0045 (5)
C421	0.0512 (10)	0.0569 (10)	0.0408 (8)	0.0037 (8)	0.0173 (7)	0.0038 (7)
C422	0.0508 (10)	0.0595 (11)	0.0535 (10)	0.0034 (8)	0.0208 (8)	0.0068 (8)
C423	0.0637 (13)	0.0787 (14)	0.0622 (11)	−0.0006 (10)	0.0324 (10)	0.0071 (10)
C424	0.0746 (17)	0.114 (2)	0.108 (2)	−0.0174 (15)	0.0514 (16)	−0.0072 (17)
C425	0.0710 (18)	0.161 (3)	0.127 (3)	−0.0350 (19)	0.0419 (18)	−0.032 (2)

Geometric parameters (Å, º)

C1—C43	1.525 (2)	C223—H22F	0.9900
C1—C11	1.529 (2)	C224—C225	1.523 (3)
C1—H1A	0.9900	C224—H22G	0.9900
C1—H1B	0.9900	C224—H22H	0.9900
C11—C16	1.391 (2)	C225—H22I	0.9800
C11—C12	1.401 (2)	C225—H22J	0.9800
C12—O12	1.3936 (19)	C225—H22K	0.9800
C12—C13	1.400 (2)	C3—C31	1.525 (2)
C13—C14	1.394 (2)	C3—H3A	0.9900
C13—C2	1.524 (2)	C3—H3B	0.9900
C14—C15	1.394 (2)	C31—C36	1.383 (2)
C14—H14	0.9500	C31—C32	1.402 (2)
C15—C16	1.394 (2)	C32—O32	1.388 (2)
C15—C17	1.542 (2)	C32—C33	1.396 (2)
C16—H16	0.9500	C33—C34	1.394 (2)
C17—C19	1.526 (3)	C33—C4	1.526 (2)
C17—C18	1.535 (3)	C34—C35	1.396 (2)
C17—C20	1.537 (3)	C34—H34	0.9500
C18—H18A	0.9800	C35—C36	1.390 (2)
C18—H18B	0.9800	C35—C37	1.540 (3)
C18—H18C	0.9800	C36—H36	0.9500
C19—H19A	0.9800	C37—C39	1.513 (3)
C19—H19B	0.9800	C37—C40	1.537 (3)
C19—H19C	0.9800	C37—C38	1.542 (3)
C20—H20A	0.9800	C38—H38A	0.9800
C20—H20B	0.9800	C38—H38B	0.9800
C20—H20C	0.9800	C38—H38C	0.9800
O12—C121	1.4422 (19)	C39—H39A	0.9800
C121—C122	1.490 (3)	C39—H39B	0.9800
C121—H12A	0.9900	C39—H39C	0.9800
C121—H12B	0.9900	C40—H40A	0.9800
C122—C123	1.458 (4)	C40—H40B	0.9800
C122—C12'	1.664 (5)	C40—H40C	0.9800
C122—H12C	0.9901	O32—C321	1.4324 (19)
C122—H12D	0.9900	C321—C322	1.501 (3)
C122—H12L	0.9902	C321—H32A	0.9900
C122—H12M	0.9900	C321—H32B	0.9900
C123—C124	1.518 (6)	C322—C323	1.521 (3)
C123—H12E	0.9900	C322—H32C	0.9900
C123—H12F	0.9900	C322—H32D	0.9900
C124—C125	1.635 (6)	C323—C324	1.508 (3)
C124—H12G	0.9900	C323—H32E	0.9900
C124—H12H	0.9900	C323—H32F	0.9900
C12'—C12"	1.530 (6)	C324—C325	1.513 (3)
C12'—H12N	0.9900	C324—H32G	0.9900
C12'—H12O	0.9900	C324—H32H	0.9900
C12"—C125	1.453 (5)	C325—H32I	0.9800
C12"—H12P	0.9900	C325—H32J	0.9800
C12"—H12Q	0.9900	C325—H32K	0.9800
C125—H12I	0.9800	C4—C41	1.514 (2)
C125—H12J	0.9800	C4—H4A	0.9900
C125—H12K	0.9801	C4—H4B	0.9900
C125—H12R	0.9800	C41—C42	1.395 (2)
C125—H12S	0.9801	C41—C46	1.400 (2)
C125—H12T	0.9801	C42—O42	1.3874 (19)
C2—C21	1.522 (2)	C42—C43	1.401 (2)
C2—H2A	0.9900	C43—C44	1.395 (2)
C2—H2B	0.9900	C44—C45	1.396 (2)
C21—C22	1.390 (2)	C44—H44	0.9500
C21—C26	1.400 (2)	C45—C46	1.394 (2)
C22—O22	1.3841 (19)	C45—C47	1.538 (2)
C22—C23	1.398 (2)	C46—H46	0.9500
C23—C24	1.390 (2)	C47—C50	1.519 (3)
C23—C3	1.517 (2)	C47—C49	1.534 (3)
C24—C25	1.398 (3)	C47—C48	1.538 (3)
C24—H24	0.9500	C48—H48A	0.9800
C25—C26	1.391 (2)	C48—H48B	0.9800
C25—C27	1.537 (2)	C48—H48C	0.9800
C26—H26	0.9500	C49—H49A	0.9800
C27—C28	1.527 (3)	C49—H49B	0.9800
C27—C30	1.534 (3)	C49—H49C	0.9800
C27—C29	1.537 (3)	C50—H50A	0.9800
C28—H28A	0.9800	C50—H50B	0.9800
C28—H28B	0.9800	C50—H50C	0.9800
C28—H28C	0.9800	O42—C421	1.445 (2)
C29—H29A	0.9800	C421—C422	1.505 (3)
C29—H29B	0.9800	C421—H42A	0.9900
C29—H29C	0.9800	C421—H42B	0.9900
C30—H30A	0.9800	C422—C423	1.524 (3)
C30—H30B	0.9800	C422—H42C	0.9900
C30—H30C	0.9800	C422—H42D	0.9900
O22—C221	1.433 (2)	C423—C424	1.532 (3)
C221—C222	1.503 (3)	C423—H42E	0.9900
C221—H22A	0.9900	C423—H42F	0.9900
C221—H22B	0.9900	C424—C425	1.485 (5)
C222—C223	1.517 (3)	C424—H42G	0.9900
C222—H22C	0.9900	C424—H42H	0.9900
C222—H22D	0.9900	C425—H42I	0.9800
C223—C224	1.514 (3)	C425—H42J	0.9800
C223—H22E	0.9900	C425—H42K	0.9800
C43—C1—C11	109.25 (13)	C222—C223—H22F	108.6
C43—C1—H1A	109.8	H22E—C223—H22F	107.5
C11—C1—H1A	109.8	C223—C224—C225	112.12 (19)
C43—C1—H1B	109.8	C223—C224—H22G	109.2
C11—C1—H1B	109.8	C225—C224—H22G	109.2
H1A—C1—H1B	108.3	C223—C224—H22H	109.2
C16—C11—C12	118.34 (15)	C225—C224—H22H	109.2
C16—C11—C1	119.30 (14)	H22G—C224—H22H	107.9
C12—C11—C1	122.28 (14)	C224—C225—H22I	109.5
O12—C12—C13	119.77 (14)	C224—C225—H22J	109.5
O12—C12—C11	119.77 (14)	H22I—C225—H22J	109.5
C13—C12—C11	120.46 (14)	C224—C225—H22K	109.5
C14—C13—C12	118.65 (15)	H22I—C225—H22K	109.5
C14—C13—C2	119.20 (15)	H22J—C225—H22K	109.5
C12—C13—C2	122.13 (14)	C23—C3—C31	108.35 (14)
C13—C14—C15	122.59 (16)	C23—C3—H3A	110.0
C13—C14—H14	118.7	C31—C3—H3A	110.0
C15—C14—H14	118.7	C23—C3—H3B	110.0
C14—C15—C16	116.70 (15)	C31—C3—H3B	110.0
C14—C15—C17	122.86 (16)	H3A—C3—H3B	108.4
C16—C15—C17	120.42 (16)	C36—C31—C32	118.39 (15)
C11—C16—C15	123.01 (15)	C36—C31—C3	119.58 (15)
C11—C16—H16	118.5	C32—C31—C3	121.77 (15)
C15—C16—H16	118.5	O32—C32—C33	120.11 (14)
C19—C17—C18	108.55 (17)	O32—C32—C31	119.23 (14)
C19—C17—C20	108.85 (18)	C33—C32—C31	120.66 (15)
C18—C17—C20	108.75 (17)	C34—C33—C32	118.52 (15)
C19—C17—C15	112.30 (16)	C34—C33—C4	120.21 (14)
C18—C17—C15	109.94 (15)	C32—C33—C4	121.17 (15)
C20—C17—C15	108.39 (15)	C33—C34—C35	122.37 (16)
C17—C18—H18A	109.5	C33—C34—H34	118.8
C17—C18—H18B	109.5	C35—C34—H34	118.8
H18A—C18—H18B	109.5	C36—C35—C34	116.93 (16)
C17—C18—H18C	109.5	C36—C35—C37	119.62 (16)
H18A—C18—H18C	109.5	C34—C35—C37	123.36 (16)
H18B—C18—H18C	109.5	C31—C36—C35	123.01 (16)
C17—C19—H19A	109.5	C31—C36—H36	118.5
C17—C19—H19B	109.5	C35—C36—H36	118.5
H19A—C19—H19B	109.5	C39—C37—C40	110.1 (2)
C17—C19—H19C	109.5	C39—C37—C35	112.69 (17)
H19A—C19—H19C	109.5	C40—C37—C35	109.52 (16)
H19B—C19—H19C	109.5	C39—C37—C38	107.65 (17)
C17—C20—H20A	109.5	C40—C37—C38	107.7 (2)
C17—C20—H20B	109.5	C35—C37—C38	109.01 (16)
H20A—C20—H20B	109.5	C37—C38—H38A	109.5
C17—C20—H20C	109.5	C37—C38—H38B	109.5
H20A—C20—H20C	109.5	H38A—C38—H38B	109.5
H20B—C20—H20C	109.5	C37—C38—H38C	109.5
C12—O12—C121	112.14 (12)	H38A—C38—H38C	109.5
O12—C121—C122	108.90 (15)	H38B—C38—H38C	109.5
O12—C121—H12A	109.9	C37—C39—H39A	109.5
C122—C121—H12A	109.9	C37—C39—H39B	109.5
O12—C121—H12B	109.9	H39A—C39—H39B	109.5
C122—C121—H12B	109.9	C37—C39—H39C	109.5
H12A—C121—H12B	108.3	H39A—C39—H39C	109.5
C123—C122—C121	130.7 (2)	H39B—C39—H39C	109.5
C121—C122—C12'	100.7 (2)	C37—C40—H40A	109.5
C123—C122—H12C	104.2	C37—C40—H40B	109.5
C121—C122—H12C	103.9	H40A—C40—H40B	109.5
C123—C122—H12D	104.8	C37—C40—H40C	109.5
C121—C122—H12D	105.3	H40A—C40—H40C	109.5
C12'—C122—H12D	92.2	H40B—C40—H40C	109.5
H12C—C122—H12D	105.8	C32—O32—C321	111.93 (12)
C121—C122—H12L	111.2	O32—C321—C322	108.93 (13)
C12'—C122—H12L	111.1	O32—C321—H32A	109.9
H12D—C122—H12L	131.2	C322—C321—H32A	109.9
C123—C122—H12M	111.3	O32—C321—H32B	109.9
C121—C122—H12M	111.9	C322—C321—H32B	109.9
C12'—C122—H12M	112.0	H32A—C321—H32B	108.3
H12L—C122—H12M	109.7	C321—C322—C323	112.54 (15)
C122—C123—C124	106.3 (4)	C321—C322—H32C	109.1
C122—C123—H12E	110.5	C323—C322—H32C	109.1
C124—C123—H12E	110.5	C321—C322—H32D	109.1
C122—C123—H12F	110.5	C323—C322—H32D	109.1
C124—C123—H12F	110.5	H32C—C322—H32D	107.8
H12E—C123—H12F	108.7	C324—C323—C322	113.60 (16)
C123—C124—C125	113.9 (4)	C324—C323—H32E	108.8
C123—C124—H12G	108.8	C322—C323—H32E	108.8
C125—C124—H12G	108.8	C324—C323—H32F	108.8
C123—C124—H12H	108.8	C322—C323—H32F	108.8
C125—C124—H12H	108.8	H32E—C323—H32F	107.7
H12G—C124—H12H	107.7	C323—C324—C325	113.68 (18)
C12"—C12'—C122	109.5 (3)	C323—C324—H32G	108.8
C12"—C12'—H12N	109.8	C325—C324—H32G	108.8
C122—C12'—H12N	109.8	C323—C324—H32H	108.8
C12"—C12'—H12O	109.8	C325—C324—H32H	108.8
C122—C12'—H12O	109.8	H32G—C324—H32H	107.7
H12N—C12'—H12O	108.2	C324—C325—H32I	109.5
C125—C12"—C12'	107.1 (4)	C324—C325—H32J	109.5
C125—C12"—H12P	110.3	H32I—C325—H32J	109.5
C12'—C12"—H12P	110.3	C324—C325—H32K	109.5
C125—C12"—H12Q	110.3	H32I—C325—H32K	109.5
C12'—C12"—H12Q	110.3	H32J—C325—H32K	109.5
H12P—C12"—H12Q	108.5	C41—C4—C33	110.84 (13)
C124—C125—H12I	110.0	C41—C4—H4A	109.5
C124—C125—H12J	109.0	C33—C4—H4A	109.5
H12I—C125—H12J	109.5	C41—C4—H4B	109.5
C124—C125—H12K	109.4	C33—C4—H4B	109.5
H12I—C125—H12K	109.5	H4A—C4—H4B	108.1
H12J—C125—H12K	109.5	C42—C41—C46	118.27 (15)
C12"—C125—H12R	109.0	C42—C41—C4	120.75 (14)
C12"—C125—H12S	109.4	C46—C41—C4	120.79 (14)
C124—C125—H12S	109.0	O42—C42—C41	119.57 (14)
H12R—C125—H12S	109.5	O42—C42—C43	119.22 (13)
C12"—C125—H12T	110.0	C41—C42—C43	121.17 (14)
H12R—C125—H12T	109.5	C44—C43—C42	117.92 (14)
H12S—C125—H12T	109.5	C44—C43—C1	121.20 (14)
C21—C2—C13	111.89 (12)	C42—C43—C1	120.51 (14)
C21—C2—H2A	109.2	C43—C44—C45	122.70 (15)
C13—C2—H2A	109.2	C43—C44—H44	118.6
C21—C2—H2B	109.2	C45—C44—H44	118.6
C13—C2—H2B	109.2	C46—C45—C44	117.13 (15)
H2A—C2—H2B	107.9	C46—C45—C47	122.35 (14)
C22—C21—C26	118.25 (15)	C44—C45—C47	120.46 (15)
C22—C21—C2	119.57 (15)	C45—C46—C41	122.32 (15)
C26—C21—C2	122.09 (15)	C45—C46—H46	118.8
O22—C22—C21	119.51 (14)	C41—C46—H46	118.8
O22—C22—C23	118.99 (14)	C50—C47—C49	109.78 (18)
C21—C22—C23	121.38 (15)	C50—C47—C48	109.3 (2)
C24—C23—C22	118.14 (15)	C49—C47—C48	106.23 (17)
C24—C23—C3	121.42 (15)	C50—C47—C45	108.72 (15)
C22—C23—C3	119.83 (15)	C49—C47—C45	112.43 (15)
C23—C24—C25	122.69 (16)	C48—C47—C45	110.35 (15)
C23—C24—H24	118.7	C47—C48—H48A	109.5
C25—C24—H24	118.7	C47—C48—H48B	109.5
C26—C25—C24	116.99 (15)	H48A—C48—H48B	109.5
C26—C25—C27	123.68 (16)	C47—C48—H48C	109.5
C24—C25—C27	119.29 (16)	H48A—C48—H48C	109.5
C25—C26—C21	122.48 (16)	H48B—C48—H48C	109.5
C25—C26—H26	118.8	C47—C49—H49A	109.5
C21—C26—H26	118.8	C47—C49—H49B	109.5
C28—C27—C30	109.16 (19)	H49A—C49—H49B	109.5
C28—C27—C25	112.04 (16)	C47—C49—H49C	109.5
C30—C27—C25	108.81 (15)	H49A—C49—H49C	109.5
C28—C27—C29	107.76 (17)	H49B—C49—H49C	109.5
C30—C27—C29	109.00 (19)	C47—C50—H50A	109.5
C25—C27—C29	110.02 (16)	C47—C50—H50B	109.5
C27—C28—H28A	109.5	H50A—C50—H50B	109.5
C27—C28—H28B	109.5	C47—C50—H50C	109.5
H28A—C28—H28B	109.5	H50A—C50—H50C	109.5
C27—C28—H28C	109.5	H50B—C50—H50C	109.5
H28A—C28—H28C	109.5	C42—O42—C421	112.45 (12)
H28B—C28—H28C	109.5	O42—C421—C422	112.52 (14)
C27—C29—H29A	109.5	O42—C421—H42A	109.1
C27—C29—H29B	109.5	C422—C421—H42A	109.1
H29A—C29—H29B	109.5	O42—C421—H42B	109.1
C27—C29—H29C	109.5	C422—C421—H42B	109.1
H29A—C29—H29C	109.5	H42A—C421—H42B	107.8
H29B—C29—H29C	109.5	C421—C422—C423	112.03 (17)
C27—C30—H30A	109.5	C421—C422—H42C	109.2
C27—C30—H30B	109.5	C423—C422—H42C	109.2
H30A—C30—H30B	109.5	C421—C422—H42D	109.2
C27—C30—H30C	109.5	C423—C422—H42D	109.2
H30A—C30—H30C	109.5	H42C—C422—H42D	107.9
H30B—C30—H30C	109.5	C422—C423—C424	114.3 (2)
C22—O22—C221	113.10 (12)	C422—C423—H42E	108.7
O22—C221—C222	108.33 (14)	C424—C423—H42E	108.7
O22—C221—H22A	110.0	C422—C423—H42F	108.7
C222—C221—H22A	110.0	C424—C423—H42F	108.7
O22—C221—H22B	110.0	H42E—C423—H42F	107.6
C222—C221—H22B	110.0	C425—C424—C423	114.4 (2)
H22A—C221—H22B	108.4	C425—C424—H42G	108.7
C221—C222—C223	112.32 (15)	C423—C424—H42G	108.7
C221—C222—H22C	109.1	C425—C424—H42H	108.7
C223—C222—H22C	109.1	C423—C424—H42H	108.7
C221—C222—H22D	109.1	H42G—C424—H42H	107.6
C223—C222—H22D	109.1	C424—C425—H42I	109.5
H22C—C222—H22D	107.9	C424—C425—H42J	109.5
C224—C223—C222	114.84 (16)	H42I—C425—H42J	109.5
C224—C223—H22E	108.6	C424—C425—H42K	109.5
C222—C223—H22E	108.6	H42I—C425—H42K	109.5
C224—C223—H22F	108.6	H42J—C425—H42K	109.5
C43—C1—C11—C16	−61.89 (19)	C222—C223—C224—C225	174.4 (2)
C43—C1—C11—C12	114.88 (16)	C24—C23—C3—C31	98.58 (18)
C16—C11—C12—O12	−174.85 (13)	C22—C23—C3—C31	−72.3 (2)
C1—C11—C12—O12	8.4 (2)	C23—C3—C31—C36	−55.6 (2)
C16—C11—C12—C13	5.2 (2)	C23—C3—C31—C32	118.52 (16)
C1—C11—C12—C13	−171.64 (14)	C36—C31—C32—O32	−177.36 (14)
O12—C12—C13—C14	175.28 (13)	C3—C31—C32—O32	8.5 (2)
C11—C12—C13—C14	−4.7 (2)	C36—C31—C32—C33	3.8 (2)
O12—C12—C13—C2	−6.2 (2)	C3—C31—C32—C33	−170.36 (14)
C11—C12—C13—C2	173.81 (14)	O32—C32—C33—C34	178.63 (13)
C12—C13—C14—C15	0.5 (2)	C31—C32—C33—C34	−2.5 (2)
C2—C13—C14—C15	−178.08 (14)	O32—C32—C33—C4	−5.0 (2)
C13—C14—C15—C16	3.1 (2)	C31—C32—C33—C4	173.84 (14)
C13—C14—C15—C17	−175.27 (15)	C32—C33—C34—C35	−0.7 (2)
C12—C11—C16—C15	−1.4 (2)	C4—C33—C34—C35	−177.11 (14)
C1—C11—C16—C15	175.49 (14)	C33—C34—C35—C36	2.5 (2)
C14—C15—C16—C11	−2.6 (2)	C33—C34—C35—C37	179.14 (15)
C17—C15—C16—C11	175.77 (15)	C32—C31—C36—C35	−1.9 (2)
C14—C15—C17—C19	−10.4 (2)	C3—C31—C36—C35	172.37 (15)
C16—C15—C17—C19	171.33 (17)	C34—C35—C36—C31	−1.2 (2)
C14—C15—C17—C18	−131.34 (18)	C37—C35—C36—C31	−177.94 (15)
C16—C15—C17—C18	50.4 (2)	C36—C35—C37—C39	172.77 (18)
C14—C15—C17—C20	109.9 (2)	C34—C35—C37—C39	−3.8 (3)
C16—C15—C17—C20	−68.4 (2)	C36—C35—C37—C40	−64.3 (2)
C13—C12—O12—C121	−82.98 (18)	C34—C35—C37—C40	119.2 (2)
C11—C12—O12—C121	97.03 (16)	C36—C35—C37—C38	53.3 (2)
C12—O12—C121—C122	174.79 (17)	C34—C35—C37—C38	−123.21 (19)
O12—C121—C122—C123	50.5 (4)	C33—C32—O32—C321	−94.54 (17)
O12—C121—C122—C12'	81.0 (2)	C31—C32—O32—C321	86.60 (17)
C121—C122—C123—C124	85.0 (4)	C32—O32—C321—C322	−175.90 (14)
C12'—C122—C123—C124	34.5 (3)	O32—C321—C322—C323	−175.55 (15)
C122—C123—C124—C125	−173.2 (4)	C321—C322—C323—C324	−173.14 (18)
C123—C122—C12'—C12"	−36.9 (3)	C322—C323—C324—C325	−179.8 (2)
C121—C122—C12'—C12"	179.6 (3)	C34—C33—C4—C41	57.56 (18)
C122—C12'—C12"—C125	178.5 (3)	C32—C33—C4—C41	−118.75 (16)
C12'—C12"—C125—C124	34.7 (5)	C33—C4—C41—C42	76.96 (19)
C123—C124—C125—C12"	−40.5 (5)	C33—C4—C41—C46	−98.05 (17)
C14—C13—C2—C21	63.19 (19)	C46—C41—C42—O42	−175.59 (14)
C12—C13—C2—C21	−115.35 (16)	C4—C41—C42—O42	9.3 (2)
C13—C2—C21—C22	75.08 (19)	C46—C41—C42—C43	6.9 (2)
C13—C2—C21—C26	−101.43 (17)	C4—C41—C42—C43	−168.25 (14)
C26—C21—C22—O22	178.41 (13)	O42—C42—C43—C44	174.99 (14)
C2—C21—C22—O22	1.8 (2)	C41—C42—C43—C44	−7.5 (2)
C26—C21—C22—C23	2.4 (2)	O42—C42—C43—C1	−11.9 (2)
C2—C21—C22—C23	−174.28 (14)	C41—C42—C43—C1	165.62 (14)
O22—C22—C23—C24	−179.24 (14)	C11—C1—C43—C44	96.49 (18)
C21—C22—C23—C24	−3.2 (2)	C11—C1—C43—C42	−76.37 (18)
O22—C22—C23—C3	−8.1 (2)	C42—C43—C44—C45	2.3 (2)
C21—C22—C23—C3	167.98 (15)	C1—C43—C44—C45	−170.72 (15)
C22—C23—C24—C25	1.7 (2)	C43—C44—C45—C46	3.2 (2)
C3—C23—C24—C25	−169.30 (15)	C43—C44—C45—C47	−179.55 (15)
C23—C24—C25—C26	0.5 (2)	C44—C45—C46—C41	−3.8 (2)
C23—C24—C25—C27	178.37 (16)	C47—C45—C46—C41	178.96 (15)
C24—C25—C26—C21	−1.4 (2)	C42—C41—C46—C45	−1.1 (2)
C27—C25—C26—C21	−179.14 (15)	C4—C41—C46—C45	174.06 (15)
C22—C21—C26—C25	0.0 (2)	C46—C45—C47—C50	101.4 (2)
C2—C21—C26—C25	176.52 (15)	C44—C45—C47—C50	−75.8 (2)
C26—C25—C27—C28	−6.9 (2)	C46—C45—C47—C49	−20.4 (2)
C24—C25—C27—C28	175.34 (17)	C44—C45—C47—C49	162.48 (17)
C26—C25—C27—C30	113.9 (2)	C46—C45—C47—C48	−138.78 (18)
C24—C25—C27—C30	−63.9 (2)	C44—C45—C47—C48	44.1 (2)
C26—C25—C27—C29	−126.78 (19)	C41—C42—O42—C421	105.58 (16)
C24—C25—C27—C29	55.5 (2)	C43—C42—O42—C421	−76.84 (17)
C21—C22—O22—C221	95.35 (18)	C42—O42—C421—C422	−92.72 (17)
C23—C22—O22—C221	−88.51 (18)	O42—C421—C422—C423	179.84 (15)
C22—O22—C221—C222	174.23 (15)	C421—C422—C423—C424	170.5 (2)
O22—C221—C222—C223	177.41 (16)	C422—C423—C424—C425	59.7 (3)
C221—C222—C223—C224	174.35 (19)