26,28-Diall­yloxy-5,11,17,23-tetra-tert-butyl-25,27-bis­(cyano­meth­oxy)calix[4]arene in the partial cone conformation

Dordea, C.; Böhmer, V.; Bolte, M.

doi:10.1107/S160053680603412X

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26,28-Diallyloxy-5,11,17,23-tetra-tert-butyl-25,27-bis(cyanomethoxy)calix[4]arene in the partial cone conformation

C. Dordea, V. Böhmer and M. Bolte

The title compound, C₅₄H₆₆N₂O₄, crystallizes with two molecules in the asymmetric unit. Both adopt the typical partial cone conformation which was also found for 26,28-diallyloxy-5,17-di-tert-butyl-25,27-bis(cyanomethoxy)-11,23-dinitrocalix[4]arene [Danila, Böhmer & Bolte (2005). Org. Biomol. Chem. 3, 3508–3513]. The crystal structure of the title compound in the 1,2-alternate conformation has been determined recently [Danila, Böhmer & Bolte (2005). Org. Biomol. Chem. 3, 3508–3513].

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680603412X/sf2001sup1.cif Contains datablocks Ib, global
	Structure factor file (CIF format) https://doi.org/10.1107/S160053680603412X/sf2001Ibsup2.hkl Contains datablock Ib

CCDC reference: 624971

checkCIF report

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.005 Å
Disorder in main residue
R factor = 0.092
wR factor = 0.193
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.13 Ratio

Author Response: Some of the tert-butyl groups are disordered.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.75 Ratio

Author Response: Some of the tert-butyl groups are disordered.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.00 Ratio

Author Response: Some of the tert-butyl groups are disordered.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.03 Ratio

Author Response: Some of the tert-butyl groups are disordered.


Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.806
            Test value =      0.800
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.81 e/A   
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          8
PLAT213_ALERT_2_B Atom C771    has ADP max/min Ratio .............       4.60 prola
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C77
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT213_ALERT_2_C Atom C772    has ADP max/min Ratio .............       3.60 prola
PLAT213_ALERT_2_C Atom C873    has ADP max/min Ratio .............       3.10 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C87
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27
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
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         58
            O22 -C221-C222-N223  152.00 14.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        120
            O42 -C421-C422-N423  151.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        184
            O62 -C621-C622-N623 -153.00  5.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        253
            O82 -C821-C822-N823  145.00  6.00   1.555   1.555   1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.529(5), Rep    1.529(2) ......       2.50 su-Ra
              C1   -C43     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.444(4), Rep  1.4443(17) ......       2.35 su-Ra
              O32  -C321    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.423(5), Rep  1.4234(19) ......       2.63 su-Ra
              C41  -C42     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.384(5), Rep    1.383(2) ......       2.50 su-Ra
              C44  -C45     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.514(4), Rep  1.5141(18) ......       2.22 su-Ra
              C55  -C57     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.518(5), Rep    1.518(2) ......       2.50 su-Ra
              C75  -C77     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.462(5), Rep    1.463(2) ......       2.50 su-Ra
              C721 -C722    1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.427(3), Rep  1.4269(14) ......       2.14 su-Ra
              C82  -O82     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.397(4), Rep  1.3963(16) ......       2.50 su-Ra
              C83  -C84     1.555   1.555
PLAT731_ALERT_1_C Bond    Calc    1.530(4), Rep  1.5298(19) ......       2.11 su-Ra
              C85  -C87     1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    108.8(3), Rep  108.78(12) ......       2.50 su-Ra
              O12  -C121 -C122    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    113.6(3), Rep  113.57(14) ......       2.14 su-Ra
              O22  -C221 -C222    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    112.6(3), Rep  112.53(14) ......       2.14 su-Ra
              C32  -O32  -C321    1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    121.3(3), Rep  121.33(13) ......       2.31 su-Ra
              C46  -C41  -C4      1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    120.0(3), Rep  120.06(13) ......       2.31 su-Ra
              C43  -C42  -O42     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    117.2(3), Rep  117.22(12) ......       2.50 su-Ra
              C42  -C43  -C44     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    121.4(3), Rep  121.36(14) ......       2.14 su-Ra
              C44  -C45  -C47     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    121.9(3), Rep  121.87(14) ......       2.14 su-Ra
              C46  -C45  -C47     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    123.0(3), Rep  123.04(12) ......       2.50 su-Ra
              C41  -C46  -C45     1.555   1.555   1.555
PLAT732_ALERT_1_C Angle   Calc    115.4(3), Rep  115.43(14) ......       2.14 su-Ra
              C83  -C5   -C51     1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -179.9(3), Rep -179.91(12) ......       2.50 su-Ra
              C16 -C11 -C12 -O12    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -176.5(3), Rep -176.48(13) ......       2.31 su-Ra
              O32 -C32 -C33 -C34    1.555   1.555   1.555   1.555
PLAT733_ALERT_1_C Torsion Calc   -175.4(4), Rep -175.36(15) ......       2.67 su-Ra
              C37 -C35 -C36 -C31    1.555   1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      36.60 Deg.
              C174 -C17  -C173    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.60 Deg.
              C573 -C57  -C576    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      25.30 Deg.
              C574 -C57  -C571    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      34.20 Deg.
              C572 -C57  -C575    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      28.80 Deg.
              C723 -C722 -C724    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      23.60 Deg.
              H722 -C722 -H72'    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      35.00 Deg.
              C773 -C77  -C774    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.80 Deg.
              C772 -C77  -C776    1.555   1.555   1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.10 Deg.
              C775 -C77  -C771    1.555   1.555   1.555

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

  24 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  23 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

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) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXL97 and PLATON (Spek, 2003).

26,28-Diallyloxy-5,11,17,23-tetra-tert-butyl-25,27- bis(cyanomethoxy)calix[4]arene top

Crystal data top

C₅₄H₆₆N₂O₄	Z = 4
M_r = 807.09	F(000) = 1744
Triclinic, P1	D_x = 1.089 Mg m⁻³
a = 11.1136 (14) Å	Mo Kα radiation, λ = 0.71073 Å
b = 18.706 (2) Å	Cell parameters from 8028 reflections
c = 26.013 (3) Å	θ = 3.3–25.0°
α = 68.951 (9)°	µ = 0.07 mm⁻¹
β = 79.257 (9)°	T = 173 K
γ = 79.858 (9)°	Block, colourless
V = 4923.3 (10) Å³	0.27 × 0.25 × 0.23 mm

Data collection top

Stoe IPDS II two-circle diffractometer	8660 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.097
Graphite monochromator	θ_max = 25.0°, θ_min = 0.9°
ω scans	h = −12→13
26182 measured reflections	k = −20→22
17396 independent reflections	l = 0→30

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)] = 0.092	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.193	H-atom parameters constrained
S = 1.27	w = 1/[σ²(F_o²) + (0.071P)²] where P = (F_o² + 2F_c²)/3
17396 reflections	(Δ/σ)_max = 0.001
1085 parameters	Δρ_max = 0.81 e Å⁻³
127 restraints	Δρ_min = −0.58 e Å⁻³

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 of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
C1	0.0436 (3)	0.51741 (18)	0.37776 (8)	0.0286 (9)
H1A	0.0242	0.5431	0.4061	0.034*
H1B	−0.0329	0.4986	0.3759	0.034*
C11	0.0823 (3)	0.5772 (2)	0.32119 (10)	0.0244 (10)
C12	0.1807 (3)	0.6182 (2)	0.31471 (10)	0.0241 (10)
C13	0.2273 (3)	0.6663 (2)	0.26262 (10)	0.0233 (9)
C14	0.1705 (3)	0.6731 (2)	0.21686 (10)	0.0277 (10)
H14	0.2021	0.7054	0.1811	0.033*
C15	0.0698 (4)	0.6348 (2)	0.22130 (10)	0.0290 (10)
C16	0.0274 (3)	0.5872 (2)	0.27516 (10)	0.0281 (10)
H16	−0.0418	0.5608	0.2801	0.034*
O12	0.2356 (2)	0.60751 (13)	0.36164 (6)	0.0274 (7)
C121	0.1760 (3)	0.6583 (2)	0.39325 (9)	0.0353 (11)
H12A	0.0866	0.6535	0.4027	0.042*
H12B	0.1865	0.7127	0.3706	0.042*
C122	0.2339 (4)	0.6356 (2)	0.44530 (12)	0.0520 (16)
H122	0.3199	0.6375	0.4420	0.062*
C123	0.1713 (5)	0.6131 (3)	0.49535 (11)	0.088 (2)
H12C	0.0852	0.6107	0.4997	0.106*
H12D	0.2123	0.5992	0.5271	0.106*
C17	0.0119 (3)	0.6412 (2)	0.17020 (9)	0.0385 (11)
C171	0.0955 (8)	0.6621 (5)	0.1164 (3)	0.0879 (18)*	0.579 (5)
H17A	0.0519	0.6637	0.0865	0.132*	0.579 (5)
H17B	0.1683	0.6234	0.1190	0.132*	0.579 (5)
H17C	0.1214	0.7128	0.1084	0.132*	0.579 (5)
C172	−0.1075 (9)	0.7054 (5)	0.1622 (3)	0.0786 (15)*	0.579 (5)
H17D	−0.1427	0.7086	0.1294	0.118*	0.579 (5)
H17E	−0.0830	0.7556	0.1570	0.118*	0.579 (5)
H17F	−0.1692	0.6908	0.1952	0.118*	0.579 (5)
C173	−0.0430 (5)	0.5687 (3)	0.17679 (15)	0.0384 (9)*	0.579 (5)
H17G	−0.0761	0.5757	0.1427	0.058*	0.579 (5)
H17H	−0.1094	0.5593	0.2082	0.058*	0.579 (5)
H17I	0.0214	0.5245	0.1837	0.058*	0.579 (5)
C174	−0.1050 (10)	0.6039 (8)	0.1881 (5)	0.120 (4)*	0.421 (5)
H17J	−0.0892	0.5515	0.2143	0.181*	0.421 (5)
H17K	−0.1343	0.6016	0.1555	0.181*	0.421 (5)
H17L	−0.1679	0.6343	0.2061	0.181*	0.421 (5)
C175	0.1129 (16)	0.5909 (11)	0.1436 (6)	0.141 (5)*	0.421 (5)
H17M	0.1203	0.5376	0.1693	0.211*	0.421 (5)
H17N	0.1921	0.6114	0.1362	0.211*	0.421 (5)
H17O	0.0898	0.5922	0.1087	0.211*	0.421 (5)
C176	0.0022 (11)	0.7213 (6)	0.1310 (3)	0.077 (2)*	0.421 (5)
H17P	−0.0331	0.7234	0.0985	0.115*	0.421 (5)
H17Q	0.0844	0.7384	0.1190	0.115*	0.421 (5)
H17R	−0.0512	0.7551	0.1494	0.115*	0.421 (5)
C2	0.3448 (3)	0.70491 (19)	0.25192 (9)	0.0280 (9)
H2A	0.3273	0.7610	0.2324	0.034*
H2B	0.3722	0.6974	0.2878	0.034*
C21	0.4466 (3)	0.67012 (17)	0.21677 (8)	0.0238 (9)
C22	0.5035 (3)	0.59417 (17)	0.23638 (8)	0.0211 (8)
C23	0.5852 (3)	0.55949 (18)	0.20303 (8)	0.0249 (9)
C24	0.6131 (3)	0.60444 (17)	0.14611 (8)	0.0267 (9)
H24	0.6695	0.5819	0.1223	0.032*
C25	0.5601 (3)	0.68081 (19)	0.12400 (9)	0.0303 (9)
C26	0.4781 (3)	0.71280 (19)	0.16029 (9)	0.0307 (10)
H26	0.4428	0.7650	0.1463	0.037*
O22	0.4668 (2)	0.54647 (13)	0.29165 (6)	0.0306 (7)
C221	0.5151 (3)	0.5595 (2)	0.33419 (9)	0.0381 (12)
H22A	0.4643	0.5367	0.3702	0.046*
H22B	0.5080	0.6158	0.3266	0.046*
C222	0.6444 (3)	0.5269 (2)	0.33884 (9)	0.0342 (10)
N223	0.7477 (3)	0.5025 (2)	0.34309 (10)	0.0528 (11)
C27	0.5820 (3)	0.7262 (2)	0.06157 (10)	0.0389 (11)
C271	0.4694 (4)	0.7325 (3)	0.03517 (11)	0.0685 (17)
H27A	0.4844	0.7617	−0.0047	0.103*
H27B	0.3989	0.7592	0.0526	0.103*
H27C	0.4514	0.6807	0.0404	0.103*
C272	0.6107 (4)	0.8083 (3)	0.05319 (11)	0.0713 (16)
H27D	0.6255	0.8374	0.0134	0.107*
H27E	0.6842	0.8042	0.0703	0.107*
H27F	0.5404	0.8351	0.0707	0.107*
C273	0.6984 (4)	0.6890 (2)	0.03156 (8)	0.071 (2)
H27G	0.7099	0.7199	−0.0080	0.107*
H27H	0.6864	0.6364	0.0358	0.107*
H27I	0.7714	0.6876	0.0481	0.107*
C3	0.6357 (3)	0.4745 (2)	0.22373 (8)	0.0261 (9)
H3A	0.6634	0.4617	0.2604	0.031*
H3B	0.7082	0.4647	0.1976	0.031*
C31	0.5390 (4)	0.4225 (2)	0.22910 (10)	0.0260 (10)
C32	0.4918 (4)	0.3744 (2)	0.28110 (11)	0.0267 (10)
C33	0.3923 (3)	0.3332 (2)	0.28710 (10)	0.0232 (9)
C34	0.3488 (3)	0.3371 (2)	0.23901 (11)	0.0321 (10)
H34	0.2837	0.3083	0.2424	0.039*
C35	0.3984 (4)	0.3824 (2)	0.18563 (11)	0.0316 (11)
C36	0.4899 (3)	0.4260 (2)	0.18227 (11)	0.0275 (9)
H36	0.5206	0.4596	0.1469	0.033*
O32	0.5398 (2)	0.36700 (13)	0.32898 (6)	0.0288 (7)
C321	0.6450 (3)	0.3087 (2)	0.33930 (11)	0.0395 (11)
H32A	0.7091	0.3199	0.3064	0.047*
H32B	0.6198	0.2575	0.3462	0.047*
C322	0.6959 (4)	0.3082 (3)	0.38907 (14)	0.0595 (13)
H322	0.7030	0.3571	0.3908	0.071*
C323	0.7300 (5)	0.2505 (3)	0.42847 (17)	0.091 (2)
H32C	0.7250	0.2001	0.4289	0.110*
H32D	0.7609	0.2570	0.4580	0.110*
C37	0.3498 (3)	0.3807 (2)	0.13474 (11)	0.0414 (12)
C371	0.2088 (5)	0.3906 (3)	0.14112 (16)	0.096 (3)
H37A	0.1820	0.3897	0.1075	0.144*
H37B	0.1766	0.4400	0.1466	0.144*
H37C	0.1773	0.3484	0.1734	0.144*
C372	0.3976 (4)	0.4427 (2)	0.08067 (10)	0.0639 (16)
H37D	0.3639	0.4395	0.0494	0.096*
H37E	0.4879	0.4341	0.0743	0.096*
H37F	0.3713	0.4939	0.0839	0.096*
C373	0.3937 (4)	0.3014 (2)	0.12771 (11)	0.0632 (16)
H37G	0.3635	0.3001	0.0950	0.095*
H37H	0.3613	0.2608	0.1609	0.095*
H37I	0.4840	0.2930	0.1228	0.095*
C4	0.3313 (3)	0.28780 (19)	0.34498 (10)	0.0288 (9)
H4A	0.2628	0.2637	0.3409	0.035*
H4B	0.3925	0.2460	0.3641	0.035*
C41	0.2815 (3)	0.33834 (18)	0.38058 (9)	0.0262 (9)
C42	0.1819 (3)	0.39781 (17)	0.36618 (8)	0.0208 (8)
C43	0.1409 (3)	0.44807 (17)	0.39649 (9)	0.0264 (9)
C44	0.1940 (3)	0.43251 (17)	0.44530 (8)	0.0254 (9)
H44	0.1646	0.4648	0.4672	0.030*
C45	0.2864 (3)	0.37288 (18)	0.46299 (10)	0.0271 (9)
C46	0.3287 (3)	0.32650 (17)	0.42929 (9)	0.0251 (9)
H46	0.3923	0.2853	0.4404	0.030*
O42	0.1266 (2)	0.40699 (14)	0.31906 (7)	0.0292 (7)
C421	0.0249 (4)	0.3644 (2)	0.33383 (12)	0.0370 (10)
H42A	−0.0414	0.3856	0.3574	0.044*
H42B	0.0503	0.3099	0.3554	0.044*
C422	−0.0203 (4)	0.3685 (2)	0.28382 (12)	0.0464 (12)
N423	−0.0587 (4)	0.3675 (2)	0.24570 (12)	0.0716 (14)
C47	0.3372 (3)	0.3570 (2)	0.51716 (10)	0.0336 (10)
C471	0.2289 (4)	0.3529 (2)	0.56456 (10)	0.071 (2)
H47A	0.2612	0.3429	0.5994	0.107*
H47B	0.1816	0.3112	0.5687	0.107*
H47C	0.1751	0.4020	0.5557	0.107*
C472	0.4110 (4)	0.4253 (2)	0.51007 (14)	0.0667 (16)
H47D	0.4442	0.4158	0.5446	0.100*
H47E	0.3556	0.4738	0.5016	0.100*
H47F	0.4789	0.4289	0.4796	0.100*
C473	0.4235 (3)	0.2824 (2)	0.53507 (9)	0.0453 (12)
H47G	0.4522	0.2767	0.5699	0.068*
H47H	0.4945	0.2837	0.5062	0.068*
H47I	0.3794	0.2386	0.5407	0.068*
C5	−0.1094 (3)	1.14628 (18)	0.70427 (8)	0.0270 (10)
H5A	−0.1819	1.1533	0.6851	0.032*
H5B	−0.1121	1.1930	0.7141	0.032*
C51	−0.1215 (3)	1.0763 (2)	0.75858 (10)	0.0296 (10)
C52	−0.1306 (3)	1.00319 (19)	0.75584 (9)	0.0260 (10)
C53	−0.1307 (3)	0.93961 (19)	0.80429 (10)	0.0271 (9)
C54	−0.1325 (3)	0.9490 (2)	0.85426 (10)	0.0320 (10)
H54	−0.1348	0.9046	0.8869	0.038*
C55	−0.1310 (3)	1.02180 (19)	0.85980 (10)	0.0285 (10)
C56	−0.1218 (3)	1.0846 (2)	0.80881 (10)	0.0337 (10)
H56	−0.1155	1.1342	0.8096	0.040*
O52	−0.1392 (2)	0.99846 (13)	0.70471 (6)	0.0306 (7)
C521	−0.2687 (3)	1.0091 (2)	0.69538 (10)	0.0443 (12)
H52A	−0.3163	1.0500	0.7093	0.053*
H52B	−0.3060	0.9606	0.7156	0.053*
C522	−0.2717 (4)	1.0314 (3)	0.63425 (13)	0.0591 (14)
H522	−0.2311	0.9960	0.6162	0.071*
C523	−0.3276 (5)	1.0975 (3)	0.60387 (15)	0.0895 (19)
H52C	−0.3690	1.1341	0.6207	0.107*
H52D	−0.3263	1.1084	0.5652	0.107*
C57	−0.1429 (3)	1.0318 (2)	0.91582 (9)	0.0381 (12)
C571	−0.0176 (7)	1.0604 (5)	0.9180 (3)	0.0650 (16)*	0.472 (7)
H57A	−0.0132	1.1132	0.8921	0.097*	0.472 (7)
H57B	0.0527	1.0263	0.9076	0.097*	0.472 (7)
H57C	−0.0153	1.0592	0.9558	0.097*	0.472 (7)
C572	−0.2365 (8)	1.1036 (5)	0.9164 (2)	0.0472 (13)*	0.472 (7)
H57D	−0.2478	1.1361	0.8781	0.071*	0.472 (7)
H57E	−0.2052	1.1331	0.9344	0.071*	0.472 (7)
H57F	−0.3158	1.0870	0.9370	0.071*	0.472 (7)
C573	−0.1735 (6)	0.9617 (4)	0.96606 (15)	0.0261 (10)*	0.472 (7)
H57G	−0.1612	0.9699	0.9998	0.039*	0.472 (7)
H57H	−0.1194	0.9160	0.9622	0.039*	0.472 (7)
H57I	−0.2597	0.9540	0.9686	0.039*	0.472 (7)
C574	−0.0661 (7)	1.0889 (5)	0.9155 (3)	0.0632 (15)*	0.528 (7)
H57J	0.0212	1.0687	0.9106	0.095*	0.528 (7)
H57K	−0.0863	1.0988	0.9508	0.095*	0.528 (7)
H57L	−0.0823	1.1371	0.8848	0.095*	0.528 (7)
C575	−0.2878 (8)	1.0640 (6)	0.9297 (3)	0.0684 (17)*	0.528 (7)
H57M	−0.3407	1.0286	0.9278	0.103*	0.528 (7)
H57N	−0.3066	1.1152	0.9025	0.103*	0.528 (7)
H57O	−0.3026	1.0674	0.9671	0.103*	0.528 (7)
C576	−0.0976 (7)	0.9607 (4)	0.96247 (17)	0.0386 (10)*	0.528 (7)
H57P	−0.1453	0.9185	0.9683	0.058*	0.528 (7)
H57Q	−0.1082	0.9729	0.9968	0.058*	0.528 (7)
H57R	−0.0101	0.9451	0.9523	0.058*	0.528 (7)
C6	−0.1304 (3)	0.85731 (18)	0.80304 (9)	0.0321 (9)
H6A	−0.1974	0.8320	0.8309	0.038*
H6B	−0.1458	0.8606	0.7659	0.038*
C61	−0.0060 (3)	0.80908 (19)	0.81576 (9)	0.0280 (9)
C62	0.1019 (3)	0.82514 (19)	0.78001 (9)	0.0292 (10)
C63	0.2171 (3)	0.78478 (19)	0.79132 (8)	0.0245 (8)
C64	0.2180 (3)	0.7215 (2)	0.84249 (10)	0.0321 (10)
H64	0.2946	0.6911	0.8508	0.039*
C65	0.1166 (3)	0.70221 (19)	0.87974 (8)	0.0296 (9)
C66	0.0026 (3)	0.74642 (18)	0.86668 (9)	0.0302 (9)
H66	−0.0698	0.7341	0.8924	0.036*
O62	0.0936 (2)	0.89233 (13)	0.73133 (6)	0.0287 (7)
C621	0.0992 (4)	0.8815 (2)	0.68017 (11)	0.0490 (14)
H62A	0.1722	0.8442	0.6760	0.059*
H62B	0.1119	0.9312	0.6500	0.059*
C622	−0.0092 (4)	0.8538 (2)	0.67291 (11)	0.0440 (13)
N623	−0.0893 (4)	0.8301 (2)	0.66492 (12)	0.0689 (13)
C67	0.1275 (3)	0.6349 (2)	0.93628 (9)	0.0375 (11)
C671	0.0054 (4)	0.6256 (2)	0.97418 (9)	0.0518 (13)
H67A	0.0171	0.5828	1.0089	0.078*
H67B	−0.0548	0.6147	0.9557	0.078*
H67C	−0.0249	0.6733	0.9824	0.078*
C672	0.2222 (4)	0.6504 (2)	0.96574 (11)	0.0577 (15)
H67D	0.3010	0.6566	0.9413	0.087*
H67E	0.2336	0.6069	1.0001	0.087*
H67F	0.1925	0.6977	0.9747	0.087*
C673	0.1740 (4)	0.5595 (2)	0.92289 (11)	0.0625 (15)
H67G	0.2532	0.5650	0.8987	0.094*
H67H	0.1136	0.5495	0.9040	0.094*
H67I	0.1845	0.5163	0.9575	0.094*
C7	0.3370 (3)	0.80840 (19)	0.75487 (9)	0.0309 (9)
H7A	0.3315	0.8138	0.7161	0.037*
H7B	0.4058	0.7680	0.7679	0.037*
C71	0.3622 (3)	0.88522 (19)	0.75695 (10)	0.0259 (9)
C72	0.3657 (3)	0.95243 (19)	0.70784 (10)	0.0259 (9)
C73	0.3741 (3)	1.02413 (19)	0.71070 (10)	0.0260 (9)
C74	0.3877 (3)	1.0291 (2)	0.76114 (12)	0.0384 (11)
H74	0.3951	1.0779	0.7629	0.046*
C75	0.3912 (4)	0.9625 (2)	0.81107 (11)	0.0426 (14)
C76	0.3750 (3)	0.8928 (2)	0.80595 (12)	0.0377 (12)
H76	0.3728	0.8482	0.8384	0.045*
O72	0.35529 (19)	0.94564 (13)	0.65766 (6)	0.0293 (7)
C721	0.4724 (4)	0.9228 (2)	0.63008 (12)	0.0447 (11)
H72A	0.5072	0.8714	0.6535	0.054*
H72B	0.5306	0.9602	0.6247	0.054*
C722	0.4579 (4)	0.9199 (3)	0.57616 (10)	0.0750 (17)
H722	0.5374	0.9208	0.5549	0.090*	0.528 (13)
H72'	0.5272	0.9023	0.5545	0.090*	0.472 (13)
C723	0.3952 (10)	0.9171 (5)	0.5512 (3)	0.067 (3)*	0.528 (13)
H72C	0.3100	0.9156	0.5652	0.081*	0.528 (13)
H72D	0.4240	0.9160	0.5147	0.081*	0.528 (13)
C724	0.3378 (10)	0.9436 (7)	0.5547 (4)	0.075 (3)*	0.472 (13)
H72E	0.3197	0.9226	0.5292	0.090*	0.472 (13)
H72F	0.2788	0.9799	0.5665	0.090*	0.472 (13)
C77	0.4043 (4)	0.9683 (3)	0.86643 (13)	0.0602 (18)
C771	0.5236 (9)	0.9145 (6)	0.8866 (3)	0.104 (5)	0.599 (11)
H77A	0.5211	0.8631	0.8852	0.155*	0.599 (11)
H77B	0.5279	0.9104	0.9248	0.155*	0.599 (11)
H77C	0.5965	0.9363	0.8623	0.155*	0.599 (11)
C772	0.3110 (13)	0.9229 (7)	0.9129 (3)	0.149 (8)	0.599 (11)
H77D	0.3162	0.8708	0.9115	0.224*	0.599 (11)
H77E	0.2275	0.9493	0.9077	0.224*	0.599 (11)
H77F	0.3299	0.9197	0.9490	0.224*	0.599 (11)
C773	0.4333 (10)	1.0431 (5)	0.8619 (3)	0.0781 (19)*	0.599 (11)
H77G	0.4159	1.0489	0.8987	0.117*	0.599 (11)
H77H	0.3828	1.0839	0.8365	0.117*	0.599 (11)
H77I	0.5208	1.0472	0.8477	0.117*	0.599 (11)
C774	0.3525 (11)	1.0448 (5)	0.8738 (3)	0.0540 (19)*	0.401 (11)
H77J	0.2651	1.0560	0.8688	0.081*	0.401 (11)
H77K	0.3979	1.0857	0.8462	0.081*	0.401 (11)
H77L	0.3610	1.0424	0.9113	0.081*	0.401 (11)
C775	0.5415 (13)	0.9438 (13)	0.8755 (7)	0.129 (7)*	0.401 (11)
H77M	0.5678	0.8926	0.8721	0.193*	0.401 (11)
H77N	0.5512	0.9420	0.9126	0.193*	0.401 (11)
H77O	0.5923	0.9812	0.8474	0.193*	0.401 (11)
C776	0.3484 (19)	0.9033 (10)	0.9162 (7)	0.134 (8)*	0.401 (11)
H77P	0.3812	0.8533	0.9118	0.201*	0.401 (11)
H77Q	0.2584	0.9107	0.9177	0.201*	0.401 (11)
H77R	0.3700	0.9045	0.9507	0.201*	0.401 (11)
C8	0.3602 (3)	1.09679 (19)	0.65975 (10)	0.0323 (9)
H8A	0.3800	1.1410	0.6678	0.039*
H8B	0.4205	1.0899	0.6282	0.039*
C81	0.2309 (3)	1.11538 (17)	0.64295 (9)	0.0247 (8)
C82	0.1252 (3)	1.12979 (17)	0.67751 (9)	0.0262 (9)
C83	0.0075 (3)	1.14050 (17)	0.66350 (9)	0.0252 (9)
C84	−0.0033 (3)	1.14045 (19)	0.61088 (10)	0.0318 (10)
H84	−0.0832	1.1471	0.6006	0.038*
C85	0.1004 (3)	1.13080 (19)	0.57259 (9)	0.0305 (10)
C86	0.2158 (3)	1.11622 (19)	0.59046 (10)	0.0312 (9)
H86	0.2868	1.1065	0.5661	0.037*
O82	0.1410 (2)	1.13491 (13)	0.72922 (6)	0.0371 (8)
C821	0.1254 (4)	1.2130 (2)	0.73043 (12)	0.0464 (13)
H82A	0.0850	1.2138	0.7675	0.056*
H82B	0.0722	1.2472	0.7025	0.056*
C822	0.2474 (5)	1.2410 (3)	0.71816 (12)	0.0464 (13)
N823	0.3392 (4)	1.2655 (3)	0.70758 (16)	0.0666 (12)
C87	0.0823 (4)	1.1387 (2)	0.51383 (11)	0.0499 (13)
C871	0.0322 (5)	1.2247 (3)	0.48312 (12)	0.077 (2)
H87A	0.0907	1.2588	0.4823	0.116*
H87B	−0.0478	1.2380	0.5029	0.116*
H87C	0.0226	1.2311	0.4450	0.116*
C872	0.2034 (5)	1.1315 (3)	0.47638 (12)	0.083 (2)
H87D	0.2587	1.1653	0.4787	0.124*
H87E	0.1872	1.1466	0.4379	0.124*
H87F	0.2422	1.0779	0.4885	0.124*
C873	−0.0096 (6)	1.0902 (3)	0.51362 (13)	0.108 (2)
H87G	−0.0176	1.0972	0.4752	0.161*
H87H	−0.0896	1.1054	0.5325	0.161*
H87I	0.0177	1.0359	0.5331	0.161*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
C1	0.032 (2)	0.025 (2)	0.0278 (9)	−0.0049 (13)	−0.0011 (12)	−0.0084 (13)
C11	0.024 (3)	0.018 (2)	0.0265 (12)	0.0088 (14)	−0.0047 (14)	−0.0065 (14)
C12	0.028 (3)	0.017 (2)	0.0211 (11)	0.0063 (15)	−0.0117 (14)	−0.0002 (13)
C13	0.028 (3)	0.018 (2)	0.0237 (10)	0.0033 (14)	−0.0023 (13)	−0.0092 (12)
C14	0.022 (2)	0.031 (2)	0.0257 (11)	−0.0018 (14)	0.0003 (13)	−0.0079 (13)
C15	0.044 (3)	0.019 (2)	0.0264 (13)	−0.0001 (15)	−0.0063 (15)	−0.0120 (14)
C16	0.025 (2)	0.026 (2)	0.0336 (11)	0.0021 (14)	−0.0083 (14)	−0.0102 (14)
O12	0.0303 (16)	0.0241 (15)	0.0260 (7)	0.0016 (9)	−0.0057 (8)	−0.0076 (8)
C121	0.050 (3)	0.023 (2)	0.0302 (10)	0.0032 (16)	−0.0077 (13)	−0.0073 (13)
C122	0.069 (3)	0.040 (3)	0.0500 (14)	0.011 (2)	−0.0109 (18)	−0.0255 (19)
C123	0.162 (6)	0.069 (4)	0.0362 (11)	0.002 (3)	−0.015 (2)	−0.0273 (19)
C17	0.045 (3)	0.047 (3)	0.0305 (11)	−0.0136 (16)	−0.0066 (14)	−0.0161 (15)
C2	0.028 (3)	0.020 (2)	0.0367 (9)	0.0006 (14)	−0.0072 (14)	−0.0113 (12)
C21	0.025 (2)	0.019 (2)	0.0292 (9)	−0.0033 (12)	−0.0035 (12)	−0.0097 (12)
C22	0.022 (2)	0.018 (2)	0.0269 (9)	−0.0044 (11)	−0.0089 (11)	−0.0074 (11)
C23	0.029 (2)	0.021 (2)	0.0292 (9)	−0.0032 (13)	−0.0087 (12)	−0.0106 (12)
C24	0.030 (2)	0.025 (2)	0.0288 (9)	−0.0077 (12)	−0.0052 (11)	−0.0107 (12)
C25	0.026 (2)	0.034 (2)	0.0340 (10)	−0.0084 (13)	−0.0006 (13)	−0.0155 (14)
C26	0.036 (2)	0.020 (2)	0.0300 (10)	−0.0034 (13)	−0.0047 (13)	−0.0001 (12)
O22	0.0341 (17)	0.0310 (16)	0.0262 (6)	−0.0067 (10)	−0.0036 (9)	−0.0081 (9)
C221	0.043 (3)	0.044 (3)	0.0298 (9)	0.0005 (17)	−0.0136 (14)	−0.0150 (13)
C222	0.025 (2)	0.041 (3)	0.0390 (10)	−0.0078 (14)	−0.0027 (13)	−0.0156 (13)
N223	0.046 (3)	0.046 (2)	0.0712 (14)	−0.0032 (16)	−0.0148 (16)	−0.0236 (16)
C27	0.038 (3)	0.040 (3)	0.0299 (11)	−0.0044 (16)	0.0029 (14)	−0.0043 (15)
C271	0.069 (4)	0.079 (4)	0.0438 (13)	−0.007 (2)	−0.0108 (19)	−0.0033 (19)
C272	0.103 (5)	0.049 (4)	0.0425 (12)	−0.028 (2)	0.0155 (19)	0.004 (2)
C273	0.099 (4)	0.063 (4)	0.0212 (8)	0.017 (3)	0.0106 (16)	0.0013 (15)
C3	0.019 (2)	0.027 (2)	0.0347 (10)	−0.0033 (13)	−0.0079 (12)	−0.0116 (14)
C31	0.032 (3)	0.017 (2)	0.0281 (11)	0.0048 (15)	−0.0059 (14)	−0.0098 (13)
C32	0.030 (3)	0.019 (2)	0.0371 (14)	−0.0002 (14)	−0.0102 (16)	−0.0143 (15)
C33	0.019 (2)	0.021 (2)	0.0278 (12)	−0.0011 (13)	0.0030 (14)	−0.0095 (14)
C34	0.029 (3)	0.026 (2)	0.0468 (13)	−0.0082 (13)	−0.0069 (16)	−0.0152 (16)
C35	0.034 (3)	0.027 (3)	0.0412 (16)	0.0046 (16)	−0.0166 (16)	−0.0194 (17)
C36	0.028 (3)	0.026 (2)	0.0329 (11)	−0.0033 (14)	−0.0077 (14)	−0.0133 (14)
O32	0.0260 (16)	0.0337 (16)	0.0317 (7)	−0.0032 (9)	−0.0064 (8)	−0.0159 (9)
C321	0.025 (2)	0.039 (3)	0.0593 (14)	0.0036 (16)	−0.0158 (15)	−0.0207 (16)
C322	0.064 (4)	0.042 (3)	0.0753 (19)	−0.0186 (18)	−0.034 (2)	−0.006 (2)
C323	0.092 (5)	0.083 (5)	0.101 (3)	−0.005 (3)	−0.060 (3)	−0.012 (3)
C37	0.035 (3)	0.059 (3)	0.0408 (13)	−0.0038 (17)	−0.0099 (15)	−0.0283 (17)
C371	0.050 (4)	0.173 (7)	0.095 (2)	−0.001 (3)	−0.030 (3)	−0.077 (3)
C372	0.096 (4)	0.065 (4)	0.0359 (10)	−0.015 (2)	−0.0295 (19)	−0.0104 (17)
C373	0.097 (4)	0.053 (3)	0.0573 (12)	−0.006 (2)	−0.0155 (19)	−0.0387 (19)
C4	0.024 (2)	0.026 (2)	0.0406 (11)	−0.0059 (13)	−0.0031 (13)	−0.0161 (14)
C41	0.032 (2)	0.018 (2)	0.0257 (9)	−0.0050 (12)	−0.0047 (12)	−0.0031 (12)
C42	0.018 (2)	0.024 (2)	0.0172 (8)	−0.0096 (11)	0.0077 (10)	−0.0043 (11)
C43	0.038 (2)	0.010 (2)	0.0277 (10)	−0.0057 (12)	−0.0015 (12)	−0.0020 (12)
C44	0.034 (2)	0.021 (2)	0.0216 (8)	−0.0079 (12)	0.0021 (11)	−0.0075 (11)
C45	0.036 (2)	0.016 (2)	0.0300 (11)	−0.0094 (12)	−0.0057 (13)	−0.0058 (13)
C46	0.035 (2)	0.013 (2)	0.0229 (9)	−0.0065 (12)	−0.0042 (11)	0.0003 (11)
O42	0.0307 (19)	0.0300 (17)	0.0309 (7)	−0.0048 (10)	−0.0089 (10)	−0.0120 (9)
C421	0.029 (3)	0.042 (3)	0.0433 (12)	−0.0123 (16)	−0.0046 (15)	−0.0145 (16)
C422	0.039 (3)	0.043 (3)	0.0671 (19)	−0.0051 (17)	−0.0184 (19)	−0.025 (2)
N423	0.045 (3)	0.095 (4)	0.093 (2)	−0.012 (2)	−0.029 (2)	−0.041 (2)
C47	0.039 (3)	0.027 (3)	0.0369 (12)	−0.0023 (15)	−0.0088 (14)	−0.0123 (15)
C471	0.065 (4)	0.105 (5)	0.0359 (10)	0.014 (3)	−0.0131 (18)	−0.023 (2)
C472	0.100 (4)	0.028 (3)	0.089 (2)	−0.009 (2)	−0.063 (3)	−0.014 (2)
C473	0.062 (3)	0.024 (3)	0.0442 (10)	−0.0013 (17)	−0.0281 (15)	0.0036 (13)
C5	0.026 (2)	0.022 (2)	0.0260 (8)	0.0047 (14)	−0.0023 (12)	−0.0045 (11)
C51	0.028 (2)	0.025 (2)	0.0263 (12)	0.0034 (14)	−0.0048 (13)	−0.0001 (14)
C52	0.034 (2)	0.021 (2)	0.0213 (10)	0.0014 (14)	0.0013 (13)	−0.0102 (14)
C53	0.020 (2)	0.030 (2)	0.0278 (11)	−0.0011 (13)	−0.0041 (12)	−0.0052 (14)
C54	0.032 (2)	0.021 (2)	0.0277 (11)	−0.0052 (13)	0.0012 (13)	0.0085 (13)
C55	0.036 (2)	0.023 (2)	0.0293 (12)	−0.0026 (14)	−0.0067 (13)	−0.0117 (14)
C56	0.046 (3)	0.033 (2)	0.0233 (10)	−0.0059 (15)	−0.0014 (13)	−0.0122 (14)
O52	0.0335 (17)	0.0265 (16)	0.0306 (8)	−0.0033 (10)	−0.0040 (9)	−0.0087 (9)
C521	0.035 (3)	0.067 (3)	0.0351 (10)	−0.0137 (17)	−0.0070 (15)	−0.0171 (16)
C522	0.052 (3)	0.065 (4)	0.0653 (17)	−0.0180 (19)	−0.013 (2)	−0.020 (2)
C523	0.044 (4)	0.108 (5)	0.078 (2)	−0.022 (2)	−0.029 (2)	0.032 (3)
C57	0.050 (3)	0.031 (3)	0.0371 (13)	0.0044 (17)	−0.0145 (16)	−0.0159 (16)
C6	0.035 (2)	0.018 (2)	0.0460 (11)	−0.0065 (13)	−0.0065 (13)	−0.0125 (14)
C61	0.024 (2)	0.031 (2)	0.0308 (10)	−0.0080 (13)	0.0038 (13)	−0.0151 (13)
C62	0.050 (3)	0.011 (2)	0.0273 (10)	0.0004 (14)	−0.0107 (15)	−0.0068 (12)
C63	0.023 (2)	0.023 (2)	0.0250 (9)	−0.0073 (12)	−0.0006 (13)	−0.0051 (12)
C64	0.031 (2)	0.025 (2)	0.0385 (12)	0.0036 (15)	−0.0069 (15)	−0.0106 (14)
C65	0.046 (3)	0.019 (2)	0.0244 (10)	−0.0088 (14)	−0.0021 (14)	−0.0077 (12)
C66	0.035 (2)	0.028 (2)	0.0291 (8)	−0.0139 (12)	−0.0014 (12)	−0.0078 (12)
O62	0.0368 (16)	0.0201 (15)	0.0226 (6)	−0.0011 (9)	−0.0077 (9)	0.0014 (8)
C621	0.065 (3)	0.047 (3)	0.0319 (11)	−0.007 (2)	−0.0114 (16)	−0.0075 (16)
C622	0.058 (3)	0.034 (3)	0.0432 (13)	0.0009 (19)	−0.0114 (17)	−0.0170 (16)
N623	0.102 (4)	0.054 (3)	0.0708 (16)	−0.031 (2)	−0.022 (2)	−0.0305 (19)
C67	0.044 (3)	0.029 (2)	0.0228 (10)	−0.0036 (15)	0.0029 (13)	0.0071 (14)
C671	0.058 (3)	0.042 (3)	0.0337 (10)	−0.0046 (19)	0.0044 (15)	0.0073 (15)
C672	0.067 (4)	0.054 (3)	0.0431 (12)	−0.006 (2)	−0.0128 (17)	−0.0025 (17)
C673	0.100 (4)	0.016 (3)	0.0525 (13)	−0.003 (2)	0.0090 (19)	0.0007 (17)
C7	0.029 (2)	0.019 (2)	0.0411 (12)	−0.0012 (14)	0.0017 (14)	−0.0100 (15)
C71	0.032 (2)	0.015 (2)	0.0274 (10)	−0.0015 (13)	0.0085 (13)	−0.0102 (15)
C72	0.024 (2)	0.028 (2)	0.0308 (11)	−0.0040 (13)	0.0003 (13)	−0.0172 (15)
C73	0.024 (2)	0.022 (2)	0.0330 (10)	−0.0054 (12)	−0.0050 (12)	−0.0093 (15)
C74	0.042 (3)	0.029 (2)	0.0554 (15)	−0.0002 (16)	−0.0236 (17)	−0.0213 (17)
C75	0.052 (3)	0.043 (3)	0.0388 (14)	0.0099 (19)	−0.0209 (17)	−0.0200 (18)
C76	0.037 (3)	0.030 (3)	0.0401 (13)	0.0065 (16)	−0.0071 (15)	−0.0083 (16)
O72	0.0337 (17)	0.0268 (16)	0.0287 (7)	−0.0054 (9)	−0.0020 (9)	−0.0113 (9)
C721	0.042 (3)	0.032 (3)	0.0615 (18)	−0.0104 (15)	0.0039 (18)	−0.0205 (19)
C722	0.092 (4)	0.116 (4)	0.0319 (11)	−0.019 (3)	−0.0015 (18)	−0.0429 (19)
C77	0.082 (4)	0.057 (4)	0.0584 (19)	0.004 (2)	−0.016 (2)	−0.042 (2)
C771	0.197 (12)	0.047 (7)	0.095 (4)	0.006 (6)	−0.125 (6)	−0.015 (4)
C772	0.259 (19)	0.143 (14)	0.056 (3)	−0.007 (11)	0.012 (6)	−0.071 (6)
C8	0.030 (2)	0.021 (2)	0.0458 (11)	−0.0094 (13)	−0.0041 (14)	−0.0077 (14)
C81	0.023 (2)	0.017 (2)	0.0321 (11)	−0.0060 (12)	0.0003 (13)	−0.0071 (12)
C82	0.040 (3)	0.020 (2)	0.0198 (9)	−0.0072 (13)	−0.0054 (14)	−0.0059 (12)
C83	0.039 (2)	0.012 (2)	0.0196 (10)	−0.0017 (13)	−0.0003 (13)	−0.0007 (12)
C84	0.032 (2)	0.029 (2)	0.0338 (12)	0.0011 (15)	−0.0122 (15)	−0.0087 (14)
C85	0.037 (3)	0.027 (2)	0.0280 (12)	−0.0038 (14)	−0.0040 (14)	−0.0103 (13)
C86	0.038 (2)	0.016 (2)	0.0372 (13)	−0.0099 (13)	0.0054 (15)	−0.0086 (14)
O82	0.050 (2)	0.0299 (18)	0.0333 (8)	−0.0034 (11)	−0.0073 (10)	−0.0133 (10)
C821	0.054 (3)	0.041 (3)	0.0570 (13)	0.002 (2)	−0.0067 (18)	−0.0358 (17)
C822	0.066 (4)	0.035 (3)	0.0457 (13)	−0.010 (2)	−0.007 (2)	−0.0207 (15)
N823	0.087 (4)	0.043 (3)	0.0773 (19)	−0.026 (2)	−0.013 (2)	−0.019 (2)
C87	0.054 (3)	0.064 (3)	0.0383 (15)	−0.0114 (19)	−0.0081 (18)	−0.0218 (19)
C871	0.109 (5)	0.061 (4)	0.0587 (14)	−0.009 (3)	−0.041 (2)	−0.002 (2)
C872	0.113 (5)	0.085 (5)	0.0439 (13)	−0.012 (3)	0.002 (2)	−0.020 (2)
C873	0.181 (7)	0.128 (6)	0.0490 (14)	−0.112 (4)	−0.003 (3)	−0.034 (2)

Geometric parameters (Å, º) top

C1—C43	1.529 (2)	C53—C54	1.369 (2)
C1—C11	1.534 (5)	C53—C6	1.551 (5)
C1—H1A	0.9900	C54—C55	1.424 (5)
C1—H1B	0.9900	C54—H54	0.9500
C11—C16	1.383 (3)	C55—C56	1.422 (5)
C11—C12	1.395 (7)	C55—C57	1.5141 (18)
C12—C13	1.393 (6)	C56—H56	0.9500
C12—O12	1.401 (2)	O52—C521	1.471 (4)
C13—C14	1.405 (3)	C521—C522	1.497 (2)
C13—C2	1.536 (6)	C521—H52A	0.9900
C14—C15	1.398 (7)	C521—H52B	0.9900
C14—H14	0.9500	C522—C523	1.322 (5)
C15—C16	1.409 (5)	C522—H522	0.9500
C15—C17	1.541 (2)	C523—H52C	0.9500
C16—H16	0.9500	C523—H52D	0.9500
O12—C121	1.468 (2)	C57—C574	1.477 (10)
C121—C122	1.497 (2)	C57—C573	1.518 (7)
C121—H12A	0.9900	C57—C576	1.526 (5)
C121—H12B	0.9900	C57—C572	1.550 (5)
C122—C123	1.314 (6)	C57—C571	1.594 (10)
C122—H122	0.9500	C57—C575	1.638 (7)
C123—H12C	0.9500	C571—H57A	0.9800
C123—H12D	0.9500	C571—H57B	0.9800
C17—C176	1.478 (10)	C571—H57C	0.9800
C17—C171	1.492 (8)	C572—H57D	0.9800
C17—C174	1.500 (13)	C572—H57E	0.9800
C17—C173	1.524 (8)	C572—H57F	0.9800
C17—C175	1.557 (9)	C573—H57G	0.9800
C17—C172	1.615 (5)	C573—H57H	0.9800
C171—H17A	0.9800	C573—H57I	0.9800
C171—H17B	0.9800	C574—H57J	0.9800
C171—H17C	0.9800	C574—H57K	0.9800
C172—H17D	0.9800	C574—H57L	0.9800
C172—H17E	0.9800	C575—H57M	0.9800
C172—H17F	0.9800	C575—H57N	0.9800
C173—H17G	0.9800	C575—H57O	0.9800
C173—H17H	0.9800	C576—H57P	0.9800
C173—H17I	0.9800	C576—H57Q	0.9800
C174—H17J	0.9800	C576—H57R	0.9800
C174—H17K	0.9800	C6—C61	1.533 (3)
C174—H17L	0.9800	C6—H6A	0.9900
C175—H17M	0.9800	C6—H6B	0.9900
C175—H17N	0.9800	C61—C62	1.380 (5)
C175—H17O	0.9800	C61—C66	1.425 (4)
C176—H17P	0.9800	C62—C63	1.391 (3)
C176—H17Q	0.9800	C62—O62	1.432 (3)
C176—H17R	0.9800	C63—C64	1.429 (4)
C2—C21	1.524 (3)	C63—C7	1.518 (6)
C2—H2A	0.9900	C64—C65	1.350 (5)
C2—H2B	0.9900	C64—H64	0.9500
C21—C22	1.401 (3)	C65—C66	1.412 (3)
C21—C26	1.408 (4)	C65—C67	1.563 (3)
C22—C23	1.379 (3)	C66—H66	0.9500
C22—O22	1.420 (4)	O62—C621	1.4051 (18)
C23—C24	1.422 (4)	C621—C622	1.459 (8)
C23—C3	1.522 (4)	C621—H62A	0.9900
C24—C25	1.399 (3)	C621—H62B	0.9900
C24—H24	0.9500	C622—N623	1.144 (7)
C25—C26	1.404 (3)	C67—C671	1.519 (6)
C25—C27	1.534 (3)	C67—C672	1.531 (5)
C26—H26	0.9500	C67—C673	1.552 (4)
O22—C221	1.426 (2)	C671—H67A	0.9800
C221—C222	1.469 (4)	C671—H67B	0.9800
C221—H22A	0.9900	C671—H67C	0.9800
C221—H22B	0.9900	C672—H67D	0.9800
C222—N223	1.169 (3)	C672—H67E	0.9800
C27—C271	1.504 (5)	C672—H67F	0.9800
C27—C272	1.553 (7)	C673—H67G	0.9800
C27—C273	1.570 (3)	C673—H67H	0.9800
C271—H27A	0.9800	C673—H67I	0.9800
C271—H27B	0.9800	C7—C71	1.533 (6)
C271—H27C	0.9800	C7—H7A	0.9900
C272—H27D	0.9800	C7—H7B	0.9900
C272—H27E	0.9800	C71—C76	1.367 (3)
C272—H27F	0.9800	C71—C72	1.435 (5)
C273—H27G	0.9800	C72—O72	1.3835 (18)
C273—H27H	0.9800	C72—C73	1.390 (5)
C273—H27I	0.9800	C73—C74	1.385 (2)
C3—C31	1.528 (7)	C73—C8	1.528 (4)
C3—H3A	0.9900	C74—C75	1.442 (5)
C3—H3B	0.9900	C74—H74	0.9500
C31—C32	1.394 (6)	C75—C76	1.403 (6)
C31—C36	1.402 (3)	C75—C77	1.518 (2)
C32—O32	1.398 (2)	C76—H76	0.9500
C32—C33	1.410 (7)	O72—C721	1.438 (3)
C33—C34	1.397 (3)	C721—C722	1.463 (2)
C33—C4	1.534 (5)	C721—H72A	0.9900
C34—C35	1.409 (6)	C721—H72B	0.9900
C34—H34	0.9500	C722—C723	1.057 (9)
C35—C36	1.383 (7)	C722—C724	1.476 (9)
C35—C37	1.532 (3)	C722—H722	0.9500
C36—H36	0.9500	C722—H72'	0.9500
O32—C321	1.4443 (17)	C723—H72C	0.9500
C321—C322	1.503 (3)	C723—H72D	0.9500
C321—H32A	0.9900	C724—H72E	0.9500
C321—H32B	0.9900	C724—H72F	0.9500
C322—C323	1.251 (5)	C77—C773	1.451 (10)
C322—H322	0.9500	C77—C774	1.511 (8)
C323—H32C	0.9500	C77—C772	1.537 (11)
C323—H32D	0.9500	C77—C776	1.541 (14)
C37—C371	1.531 (6)	C77—C775	1.550 (12)
C37—C372	1.540 (6)	C77—C771	1.568 (7)
C37—C373	1.542 (4)	C771—H77A	0.9800
C371—H37A	0.9800	C771—H77B	0.9800
C371—H37B	0.9800	C771—H77C	0.9800
C371—H37C	0.9800	C772—H77D	0.9800
C372—H37D	0.9800	C772—H77E	0.9800
C372—H37E	0.9800	C772—H77F	0.9800
C372—H37F	0.9800	C773—H77G	0.9800
C373—H37G	0.9800	C773—H77H	0.9800
C373—H37H	0.9800	C773—H77I	0.9800
C373—H37I	0.9800	C774—H77J	0.9800
C4—C41	1.520 (3)	C774—H77K	0.9800
C4—H4A	0.9900	C774—H77L	0.9800
C4—H4B	0.9900	C775—H77M	0.9800
C41—C46	1.391 (2)	C775—H77N	0.9800
C41—C42	1.4234 (19)	C775—H77O	0.9800
C42—C43	1.400 (3)	C776—H77P	0.9800
C42—O42	1.4151 (19)	C776—H77Q	0.9800
C43—C44	1.414 (2)	C776—H77R	0.9800
C44—C45	1.383 (2)	C8—C81	1.525 (4)
C44—H44	0.9500	C8—H8A	0.9900
C45—C46	1.411 (3)	C8—H8B	0.9900
C45—C47	1.527 (2)	C81—C82	1.389 (4)
C46—H46	0.9500	C81—C86	1.401 (2)
O42—C421	1.412 (6)	C82—C83	1.385 (4)
C421—C422	1.452 (3)	C82—O82	1.4269 (14)
C421—H42A	0.9900	C83—C84	1.3963 (16)
C421—H42B	0.9900	C84—C85	1.408 (4)
C422—N423	1.157 (4)	C84—H84	0.9500
C47—C473	1.521 (3)	C85—C86	1.393 (4)
C47—C471	1.545 (5)	C85—C87	1.5298 (19)
C47—C472	1.576 (7)	C86—H86	0.9500
C471—H47A	0.9800	O82—C821	1.452 (4)
C471—H47B	0.9800	C821—C822	1.478 (8)
C471—H47C	0.9800	C821—H82A	0.9900
C472—H47D	0.9800	C821—H82B	0.9900
C472—H47E	0.9800	C822—N823	1.138 (7)
C472—H47F	0.9800	C87—C873	1.483 (9)
C473—H47G	0.9800	C87—C872	1.524 (6)
C473—H47H	0.9800	C87—C871	1.569 (5)
C473—H47I	0.9800	C871—H87A	0.9800
C5—C83	1.531 (4)	C871—H87B	0.9800
C5—C51	1.546 (5)	C871—H87C	0.9800
C5—H5A	0.9900	C872—H87D	0.9800
C5—H5B	0.9900	C872—H87E	0.9800
C51—C56	1.369 (2)	C872—H87F	0.9800
C51—C52	1.417 (5)	C873—H87G	0.9800
C52—O52	1.3860 (17)	C873—H87H	0.9800
C52—C53	1.388 (5)	C873—H87I	0.9800

C43—C1—C11	114.3 (2)	C51—C56—H56	118.8
C43—C1—H1A	108.7	C55—C56—H56	118.8
C11—C1—H1A	108.7	C52—O52—C521	111.15 (18)
C43—C1—H1B	108.7	O52—C521—C522	108.2 (3)
C11—C1—H1B	108.7	O52—C521—H52A	110.1
H1A—C1—H1B	107.6	C522—C521—H52A	110.1
C16—C11—C12	119.0 (4)	O52—C521—H52B	110.1
C16—C11—C1	121.0 (4)	C522—C521—H52B	110.1
C12—C11—C1	119.8 (2)	H52A—C521—H52B	108.4
C13—C12—C11	121.2 (2)	C523—C522—C521	124.0 (2)
C13—C12—O12	120.3 (4)	C523—C522—H522	118.0
C11—C12—O12	118.4 (3)	C521—C522—H522	118.0
C12—C13—C14	117.7 (4)	C522—C523—H52C	120.0
C12—C13—C2	123.4 (2)	C522—C523—H52D	120.0
C14—C13—C2	118.5 (3)	H52C—C523—H52D	120.0
C15—C14—C13	123.3 (4)	C574—C57—C55	112.9 (4)
C15—C14—H14	118.4	C574—C57—C573	123.9 (3)
C13—C14—H14	118.4	C55—C57—C573	115.8 (3)
C14—C15—C16	116.0 (2)	C574—C57—C576	101.4 (4)
C14—C15—C17	122.3 (3)	C55—C57—C576	115.4 (2)
C16—C15—C17	121.7 (4)	C573—C57—C576	31.6 (4)
C11—C16—C15	122.7 (4)	C574—C57—C572	75.9 (5)
C11—C16—H16	118.6	C55—C57—C572	109.05 (19)
C15—C16—H16	118.6	C573—C57—C572	111.4 (5)
C12—O12—C121	113.96 (12)	C576—C57—C572	132.1 (3)
O12—C121—C122	108.78 (12)	C574—C57—C571	25.3 (3)
O12—C121—H12A	109.9	C55—C57—C571	106.7 (3)
C122—C121—H12A	109.9	C573—C57—C571	111.7 (3)
O12—C121—H12B	109.9	C576—C57—C571	82.8 (4)
C122—C121—H12B	109.9	C572—C57—C571	101.1 (5)
H12A—C121—H12B	108.3	C574—C57—C575	108.1 (5)
C123—C122—C121	123.2 (4)	C55—C57—C575	105.9 (3)
C123—C122—H122	118.4	C573—C57—C575	83.9 (5)
C121—C122—H122	118.4	C576—C57—C575	113.2 (5)
C122—C123—H12C	120.0	C572—C57—C575	34.2 (6)
C122—C123—H12D	120.0	C571—C57—C575	131.9 (5)
H12C—C123—H12D	120.0	C57—C571—H57A	109.5
C176—C17—C171	59.9 (4)	C57—C571—H57B	109.5
C176—C17—C174	115.8 (6)	H57A—C571—H57B	109.5
C171—C17—C174	132.1 (6)	C57—C571—H57C	109.5
C176—C17—C173	134.3 (4)	H57A—C571—H57C	109.5
C171—C17—C173	108.1 (4)	H57B—C571—H57C	109.5
C174—C17—C173	36.6 (5)	C57—C572—H57D	109.5
C176—C17—C15	111.2 (4)	C57—C572—H57E	109.5
C171—C17—C15	115.1 (4)	H57D—C572—H57E	109.5
C174—C17—C15	110.4 (5)	C57—C572—H57F	109.5
C173—C17—C15	113.3 (3)	H57D—C572—H57F	109.5
C176—C17—C175	108.7 (8)	H57E—C572—H57F	109.5
C171—C17—C175	48.8 (8)	C57—C573—H57G	109.5
C174—C17—C175	109.2 (10)	C57—C573—H57H	109.5
C173—C17—C175	72.9 (9)	H57G—C573—H57H	109.5
C15—C17—C175	100.6 (5)	C57—C573—H57I	109.5
C176—C17—C172	51.5 (6)	H57G—C573—H57I	109.5
C171—C17—C172	106.6 (4)	H57H—C573—H57I	109.5
C174—C17—C172	69.0 (7)	C57—C574—H57J	109.5
C173—C17—C172	102.0 (5)	C57—C574—H57K	109.5
C15—C17—C172	110.7 (2)	H57J—C574—H57K	109.5
C175—C17—C172	147.3 (5)	C57—C574—H57L	109.5
C17—C171—H17A	109.5	H57J—C574—H57L	109.5
C17—C171—H17B	109.5	H57K—C574—H57L	109.5
H17A—C171—H17B	109.5	C57—C575—H57M	109.5
C17—C171—H17C	109.5	C57—C575—H57N	109.5
H17A—C171—H17C	109.5	H57M—C575—H57N	109.5
H17B—C171—H17C	109.5	C57—C575—H57O	109.5
C17—C172—H17D	109.5	H57M—C575—H57O	109.5
C17—C172—H17E	109.5	H57N—C575—H57O	109.5
H17D—C172—H17E	109.5	C57—C576—H57P	109.5
C17—C172—H17F	109.5	C57—C576—H57Q	109.5
H17D—C172—H17F	109.5	H57P—C576—H57Q	109.5
H17E—C172—H17F	109.5	C57—C576—H57R	109.5
C17—C173—H17G	109.5	H57P—C576—H57R	109.5
C17—C173—H17H	109.5	H57Q—C576—H57R	109.5
H17G—C173—H17H	109.5	C61—C6—C53	110.3 (3)
C17—C173—H17I	109.5	C61—C6—H6A	109.6
H17G—C173—H17I	109.5	C53—C6—H6A	109.6
H17H—C173—H17I	109.5	C61—C6—H6B	109.6
C17—C174—H17J	109.5	C53—C6—H6B	109.6
C17—C174—H17K	109.5	H6A—C6—H6B	108.1
H17J—C174—H17K	109.5	C62—C61—C66	117.11 (18)
C17—C174—H17L	109.5	C62—C61—C6	122.4 (2)
H17J—C174—H17L	109.5	C66—C61—C6	120.4 (3)
H17K—C174—H17L	109.5	C61—C62—C63	123.9 (2)
C17—C175—H17M	109.5	C61—C62—O62	116.47 (16)
C17—C175—H17N	109.5	C63—C62—O62	119.3 (3)
H17M—C175—H17N	109.5	C62—C63—C64	115.7 (3)
C17—C175—H17O	109.5	C62—C63—C7	123.5 (3)
H17M—C175—H17O	109.5	C64—C63—C7	120.6 (2)
H17N—C175—H17O	109.5	C65—C64—C63	123.89 (17)
C17—C176—H17P	109.5	C65—C64—H64	118.1
C17—C176—H17Q	109.5	C63—C64—H64	118.1
H17P—C176—H17Q	109.5	C64—C65—C66	117.9 (2)
C17—C176—H17R	109.5	C64—C65—C67	120.40 (19)
H17P—C176—H17R	109.5	C66—C65—C67	121.7 (3)
H17Q—C176—H17R	109.5	C65—C66—C61	121.4 (3)
C21—C2—C13	110.1 (3)	C65—C66—H66	119.3
C21—C2—H2A	109.7	C61—C66—H66	119.3
C13—C2—H2A	109.6	C621—O62—C62	117.9 (2)
C21—C2—H2B	109.7	O62—C621—C622	115.3 (3)
C13—C2—H2B	109.7	O62—C621—H62A	108.4
H2A—C2—H2B	108.2	C622—C621—H62A	108.4
C22—C21—C26	117.30 (16)	O62—C621—H62B	108.4
C22—C21—C2	123.1 (3)	C622—C621—H62B	108.4
C26—C21—C2	119.33 (18)	H62A—C621—H62B	107.5
C23—C22—C21	123.4 (2)	N623—C622—C621	175.6 (3)
C23—C22—O22	116.8 (2)	C671—C67—C672	109.3 (2)
C21—C22—O22	119.50 (17)	C671—C67—C673	109.1 (4)
C22—C23—C24	117.4 (2)	C672—C67—C673	109.3 (2)
C22—C23—C3	122.4 (3)	C671—C67—C65	112.65 (17)
C24—C23—C3	119.92 (16)	C672—C67—C65	108.9 (4)
C25—C24—C23	122.08 (16)	C673—C67—C65	107.44 (16)
C25—C24—H24	119.0	C67—C671—H67A	109.5
C23—C24—H24	119.0	C67—C671—H67B	109.5
C24—C25—C26	117.7 (2)	H67A—C671—H67B	109.5
C24—C25—C27	121.48 (16)	C67—C671—H67C	109.5
C26—C25—C27	120.7 (2)	H67A—C671—H67C	109.5
C25—C26—C21	122.2 (2)	H67B—C671—H67C	109.5
C25—C26—H26	118.9	C67—C672—H67D	109.5
C21—C26—H26	118.9	C67—C672—H67E	109.5
C22—O22—C221	115.9 (3)	H67D—C672—H67E	109.5
O22—C221—C222	113.57 (14)	C67—C672—H67F	109.5
O22—C221—H22A	108.9	H67D—C672—H67F	109.5
C222—C221—H22A	108.9	H67E—C672—H67F	109.5
O22—C221—H22B	108.9	C67—C673—H67G	109.5
C222—C221—H22B	108.9	C67—C673—H67H	109.5
H22A—C221—H22B	107.7	H67G—C673—H67H	109.5
N223—C222—C221	178.2 (3)	C67—C673—H67I	109.5
C271—C27—C25	110.2 (4)	H67G—C673—H67I	109.5
C271—C27—C272	109.5 (3)	H67H—C673—H67I	109.5
C25—C27—C272	109.1 (2)	C63—C7—C71	110.09 (17)
C271—C27—C273	110.6 (2)	C63—C7—H7A	109.6
C25—C27—C273	111.84 (16)	C71—C7—H7A	109.6
C272—C27—C273	105.5 (4)	C63—C7—H7B	109.6
C27—C271—H27A	109.5	C71—C7—H7B	109.6
C27—C271—H27B	109.5	H7A—C7—H7B	108.2
H27A—C271—H27B	109.5	C76—C71—C72	118.2 (3)
C27—C271—H27C	109.5	C76—C71—C7	121.1 (3)
H27A—C271—H27C	109.5	C72—C71—C7	120.57 (17)
H27B—C271—H27C	109.5	O72—C72—C73	120.1 (2)
C27—C272—H27D	109.5	O72—C72—C71	119.1 (3)
C27—C272—H27E	109.5	C73—C72—C71	120.80 (17)
H27D—C272—H27E	109.5	C74—C73—C72	119.0 (3)
C27—C272—H27F	109.5	C74—C73—C8	120.7 (3)
H27D—C272—H27F	109.5	C72—C73—C8	120.22 (17)
H27E—C272—H27F	109.5	C73—C74—C75	122.2 (3)
C27—C273—H27G	109.5	C73—C74—H74	118.9
C27—C273—H27H	109.5	C75—C74—H74	118.9
H27G—C273—H27H	109.5	C76—C75—C74	115.84 (19)
C27—C273—H27I	109.5	C76—C75—C77	122.0 (3)
H27G—C273—H27I	109.5	C74—C75—C77	122.1 (4)
H27H—C273—H27I	109.5	C71—C76—C75	123.8 (3)
C23—C3—C31	111.8 (3)	C71—C76—H76	118.1
C23—C3—H3A	109.3	C75—C76—H76	118.1
C31—C3—H3A	109.3	C72—O72—C721	112.2 (2)
C23—C3—H3B	109.3	O72—C721—C722	110.3 (3)
C31—C3—H3B	109.3	O72—C721—H72A	109.6
H3A—C3—H3B	107.9	C722—C721—H72A	109.6
C32—C31—C36	118.5 (4)	O72—C721—H72B	109.6
C32—C31—C3	120.7 (2)	C722—C721—H72B	109.6
C36—C31—C3	120.7 (4)	H72A—C721—H72B	108.1
C31—C32—O32	120.9 (4)	C723—C722—C721	145.7 (7)
C31—C32—C33	121.0 (2)	C723—C722—C724	28.8 (4)
O32—C32—C33	118.1 (3)	C721—C722—C724	121.4 (3)
C34—C33—C32	118.1 (4)	C723—C722—H722	107.2
C34—C33—C4	121.2 (4)	C721—C722—H722	107.2
C32—C33—C4	120.7 (2)	C724—C722—H722	127.0
C33—C34—C35	122.1 (4)	C723—C722—H72'	93.0
C33—C34—H34	118.9	C721—C722—H72'	119.3
C35—C34—H34	118.9	C724—C722—H72'	119.3
C36—C35—C34	117.5 (2)	H722—C722—H72'	23.6
C36—C35—C37	123.5 (4)	C722—C723—H72C	120.0
C34—C35—C37	119.0 (4)	C722—C723—H72D	120.0
C35—C36—C31	122.5 (4)	H72C—C723—H72D	120.0
C35—C36—H36	118.7	C722—C724—H72E	120.0
C31—C36—H36	118.7	C722—C724—H72F	120.0
C32—O32—C321	112.53 (14)	H72E—C724—H72F	120.0
O32—C321—C322	109.12 (16)	C773—C77—C774	35.0 (5)
O32—C321—H32A	109.9	C773—C77—C75	113.4 (4)
C322—C321—H32A	109.9	C774—C77—C75	115.1 (3)
O32—C321—H32B	109.9	C773—C77—C772	123.5 (4)
C322—C321—H32B	109.9	C774—C77—C772	94.1 (6)
H32A—C321—H32B	108.3	C75—C77—C772	110.5 (4)
C323—C322—C321	127.2 (5)	C773—C77—C776	131.5 (8)
C323—C322—H322	116.4	C774—C77—C776	108.7 (8)
C321—C322—H322	116.4	C75—C77—C776	112.3 (10)
C322—C323—H32C	120.0	C772—C77—C776	18.8 (11)
C322—C323—H32D	120.0	C773—C77—C775	82.6 (9)
H32C—C323—H32D	120.0	C774—C77—C775	113.7 (9)
C371—C37—C35	112.4 (2)	C75—C77—C775	107.7 (6)
C371—C37—C372	108.6 (3)	C772—C77—C775	115.5 (10)
C35—C37—C372	112.5 (4)	C776—C77—C775	98.1 (10)
C371—C37—C373	106.6 (4)	C773—C77—C771	101.8 (5)
C35—C37—C373	109.03 (17)	C774—C77—C771	128.5 (5)
C372—C37—C373	107.5 (2)	C75—C77—C771	107.3 (2)
C37—C371—H37A	109.5	C772—C77—C771	97.2 (7)
C37—C371—H37B	109.5	C776—C77—C771	78.8 (9)
H37A—C371—H37B	109.5	C775—C77—C771	21.1 (11)
C37—C371—H37C	109.5	C77—C771—H77A	109.5
H37A—C371—H37C	109.5	C77—C771—H77B	109.5
H37B—C371—H37C	109.5	H77A—C771—H77B	109.5
C37—C372—H37D	109.5	C77—C771—H77C	109.5
C37—C372—H37E	109.5	H77A—C771—H77C	109.5
H37D—C372—H37E	109.5	H77B—C771—H77C	109.5
C37—C372—H37F	109.5	C77—C772—H77D	109.5
H37D—C372—H37F	109.5	C77—C772—H77E	109.5
H37E—C372—H37F	109.5	H77D—C772—H77E	109.5
C37—C373—H37G	109.5	C77—C772—H77F	109.5
C37—C373—H37H	109.5	H77D—C772—H77F	109.5
H37G—C373—H37H	109.5	H77E—C772—H77F	109.5
C37—C373—H37I	109.5	C77—C773—H77G	109.5
H37G—C373—H37I	109.5	C77—C773—H77H	109.5
H37H—C373—H37I	109.5	H77G—C773—H77H	109.5
C41—C4—C33	112.5 (3)	C77—C773—H77I	109.5
C41—C4—H4A	109.1	H77G—C773—H77I	109.5
C33—C4—H4A	109.1	H77H—C773—H77I	109.5
C41—C4—H4B	109.1	C77—C774—H77J	109.5
C33—C4—H4B	109.1	C77—C774—H77K	109.5
H4A—C4—H4B	107.8	H77J—C774—H77K	109.5
C46—C41—C42	117.62 (15)	C77—C774—H77L	109.5
C46—C41—C4	121.33 (13)	H77J—C774—H77L	109.5
C42—C41—C4	121.01 (16)	H77K—C774—H77L	109.5
C43—C42—O42	120.06 (13)	C77—C775—H77M	109.5
C43—C42—C41	121.44 (17)	C77—C775—H77N	109.5
O42—C42—C41	118.47 (15)	H77M—C775—H77N	109.5
C42—C43—C44	117.22 (12)	C77—C775—H77O	109.5
C42—C43—C1	121.84 (15)	H77M—C775—H77O	109.5
C44—C43—C1	120.94 (15)	H77N—C775—H77O	109.5
C45—C44—C43	123.62 (15)	C77—C776—H77P	109.5
C45—C44—H44	118.2	C77—C776—H77Q	109.5
C43—C44—H44	118.2	H77P—C776—H77Q	109.5
C44—C45—C46	116.75 (16)	C77—C776—H77R	109.5
C44—C45—C47	121.36 (14)	H77P—C776—H77R	109.5
C46—C45—C47	121.87 (14)	H77Q—C776—H77R	109.5
C41—C46—C45	123.04 (12)	C81—C8—C73	112.9 (3)
C41—C46—H46	118.5	C81—C8—H8A	109.0
C45—C46—H46	118.5	C73—C8—H8A	109.0
C421—O42—C42	111.3 (3)	C81—C8—H8B	109.0
O42—C421—C422	109.4 (4)	C73—C8—H8B	109.0
O42—C421—H42A	109.8	H8A—C8—H8B	107.8
C422—C421—H42A	109.8	C82—C81—C86	117.3 (2)
O42—C421—H42B	109.8	C82—C81—C8	123.65 (13)
C422—C421—H42B	109.8	C86—C81—C8	119.0 (2)
H42A—C421—H42B	108.2	C83—C82—C81	123.08 (13)
N423—C422—C421	175.9 (6)	C83—C82—O82	119.49 (18)
C473—C47—C45	114.63 (17)	C81—C82—O82	117.4 (2)
C473—C47—C471	107.5 (3)	C82—C83—C84	117.6 (2)
C45—C47—C471	109.3 (2)	C82—C83—C5	123.05 (13)
C473—C47—C472	107.6 (3)	C84—C83—C5	119.2 (2)
C45—C47—C472	108.7 (3)	C83—C84—C85	122.2 (3)
C471—C47—C472	109.0 (3)	C83—C84—H84	118.9
C47—C471—H47A	109.5	C85—C84—H84	118.9
C47—C471—H47B	109.5	C86—C85—C84	117.21 (16)
H47A—C471—H47B	109.5	C86—C85—C87	123.4 (2)
C47—C471—H47C	109.5	C84—C85—C87	119.3 (2)
H47A—C471—H47C	109.5	C85—C86—C81	122.5 (2)
H47B—C471—H47C	109.5	C85—C86—H86	118.8
C47—C472—H47D	109.5	C81—C86—H86	118.8
C47—C472—H47E	109.5	C82—O82—C821	114.48 (18)
H47D—C472—H47E	109.5	O82—C821—C822	109.3 (2)
C47—C472—H47F	109.5	O82—C821—H82A	109.8
H47D—C472—H47F	109.5	C822—C821—H82A	109.8
H47E—C472—H47F	109.5	O82—C821—H82B	109.8
C47—C473—H47G	109.5	C822—C821—H82B	109.8
C47—C473—H47H	109.5	H82A—C821—H82B	108.3
H47G—C473—H47H	109.5	N823—C822—C821	177.2 (5)
C47—C473—H47I	109.5	C873—C87—C872	114.4 (3)
H47G—C473—H47I	109.5	C873—C87—C85	112.7 (4)
H47H—C473—H47I	109.5	C872—C87—C85	113.1 (3)
C83—C5—C51	115.43 (14)	C873—C87—C871	107.0 (3)
C83—C5—H5A	108.4	C872—C87—C871	100.1 (4)
C51—C5—H5A	108.4	C85—C87—C871	108.5 (2)
C83—C5—H5B	108.4	C87—C871—H87A	109.5
C51—C5—H5B	108.4	C87—C871—H87B	109.5
H5A—C5—H5B	107.5	H87A—C871—H87B	109.5
C56—C51—C52	120.2 (3)	C87—C871—H87C	109.5
C56—C51—C5	120.4 (3)	H87A—C871—H87C	109.5
C52—C51—C5	119.33 (17)	H87B—C871—H87C	109.5
O52—C52—C53	122.9 (3)	C87—C872—H87D	109.5
O52—C52—C51	118.3 (2)	C87—C872—H87E	109.5
C53—C52—C51	118.77 (18)	H87D—C872—H87E	109.5
C54—C53—C52	120.1 (3)	C87—C872—H87F	109.5
C54—C53—C6	118.9 (3)	H87D—C872—H87F	109.5
C52—C53—C6	120.97 (17)	H87E—C872—H87F	109.5
C53—C54—C55	123.3 (3)	C87—C873—H87G	109.5
C53—C54—H54	118.4	C87—C873—H87H	109.5
C55—C54—H54	118.4	H87G—C873—H87H	109.5
C56—C55—C54	114.82 (18)	C87—C873—H87I	109.5
C56—C55—C57	122.7 (3)	H87G—C873—H87I	109.5
C54—C55—C57	122.4 (3)	H87H—C873—H87I	109.5
C51—C56—C55	122.5 (3)

C43—C1—C11—C16	110.1 (3)	C56—C51—C52—C53	−4.5 (5)
C43—C1—C11—C12	−64.9 (3)	C5—C51—C52—C53	174.5 (3)
C16—C11—C12—C13	−2.5 (4)	O52—C52—C53—C54	−174.5 (3)
C1—C11—C12—C13	172.56 (16)	C51—C52—C53—C54	5.4 (5)
C16—C11—C12—O12	−179.91 (12)	O52—C52—C53—C6	4.8 (5)
C1—C11—C12—O12	−4.8 (3)	C51—C52—C53—C6	−175.3 (3)
C11—C12—C13—C14	1.0 (3)	C52—C53—C54—C55	−1.7 (5)
O12—C12—C13—C14	178.31 (16)	C6—C53—C54—C55	179.0 (3)
C11—C12—C13—C2	−172.3 (2)	C53—C54—C55—C56	−2.8 (5)
O12—C12—C13—C2	5.0 (3)	C53—C54—C55—C57	175.2 (3)
C12—C13—C14—C15	0.6 (3)	C52—C51—C56—C55	−0.1 (5)
C2—C13—C14—C15	174.2 (2)	C5—C51—C56—C55	−179.1 (3)
C13—C14—C15—C16	−0.6 (3)	C54—C55—C56—C51	3.6 (5)
C13—C14—C15—C17	−177.89 (16)	C57—C55—C56—C51	−174.3 (3)
C12—C11—C16—C15	2.6 (3)	C53—C52—O52—C521	89.4 (3)
C1—C11—C16—C15	−172.46 (18)	C51—C52—O52—C521	−90.5 (4)
C14—C15—C16—C11	−1.0 (3)	C52—O52—C521—C522	160.1 (3)
C17—C15—C16—C11	176.27 (17)	O52—C521—C522—C523	−118.5 (6)
C13—C12—O12—C121	95.4 (3)	C56—C55—C57—C574	−38.9 (4)
C11—C12—O12—C121	−87.2 (4)	C54—C55—C57—C574	143.3 (4)
C12—O12—C121—C122	173.9 (4)	C56—C55—C57—C573	170.0 (4)
O12—C121—C122—C123	−120.6 (4)	C54—C55—C57—C573	−7.8 (4)
C14—C15—C17—C176	−41.8 (5)	C56—C55—C57—C576	−154.8 (5)
C16—C15—C17—C176	141.1 (5)	C54—C55—C57—C576	27.4 (6)
C14—C15—C17—C171	23.8 (5)	C56—C55—C57—C572	43.4 (7)
C16—C15—C17—C171	−153.3 (4)	C54—C55—C57—C572	−134.4 (6)
C14—C15—C17—C174	−171.7 (5)	C56—C55—C57—C571	−65.0 (4)
C16—C15—C17—C174	11.2 (5)	C54—C55—C57—C571	117.2 (4)
C14—C15—C17—C173	149.0 (3)	C56—C55—C57—C575	79.1 (6)
C16—C15—C17—C173	−28.2 (3)	C54—C55—C57—C575	−98.6 (6)
C14—C15—C17—C175	73.1 (10)	C54—C53—C6—C61	−70.4 (4)
C16—C15—C17—C175	−104.0 (9)	C52—C53—C6—C61	110.3 (3)
C14—C15—C17—C172	−97.2 (6)	C53—C6—C61—C62	−67.5 (3)
C16—C15—C17—C172	85.7 (6)	C53—C6—C61—C66	110.5 (4)
C12—C13—C2—C21	111.3 (2)	C66—C61—C62—C63	−1.0 (4)
C14—C13—C2—C21	−61.9 (3)	C6—C61—C62—C63	177.0 (3)
C13—C2—C21—C22	−68.3 (3)	C66—C61—C62—O62	−174.7 (3)
C13—C2—C21—C26	105.5 (4)	C6—C61—C62—O62	3.4 (4)
C26—C21—C22—C23	−1.6 (5)	C61—C62—C63—C64	2.6 (4)
C2—C21—C22—C23	172.3 (3)	O62—C62—C63—C64	176.1 (3)
C26—C21—C22—O22	−174.4 (3)	C61—C62—C63—C7	−172.9 (3)
C2—C21—C22—O22	−0.6 (5)	O62—C62—C63—C7	0.6 (4)
C21—C22—C23—C24	0.8 (6)	C62—C63—C64—C65	−2.8 (4)
O22—C22—C23—C24	173.8 (3)	C7—C63—C64—C65	172.8 (3)
C21—C22—C23—C3	−173.5 (3)	C63—C64—C65—C66	1.4 (4)
O22—C22—C23—C3	−0.5 (5)	C63—C64—C65—C67	−176.4 (3)
C22—C23—C24—C25	−0.3 (6)	C64—C65—C66—C61	0.4 (4)
C3—C23—C24—C25	174.2 (3)	C67—C65—C66—C61	178.2 (3)
C23—C24—C25—C26	0.7 (6)	C62—C61—C66—C65	−0.6 (4)
C23—C24—C25—C27	−174.5 (4)	C6—C61—C66—C65	−178.7 (3)
C24—C25—C26—C21	−1.6 (6)	C61—C62—O62—C621	−106.0 (3)
C27—C25—C26—C21	173.6 (4)	C63—C62—O62—C621	80.0 (4)
C22—C21—C26—C25	2.0 (6)	C62—O62—C621—C622	71.2 (3)
C2—C21—C26—C25	−172.1 (3)	O62—C621—C622—N623	−153 (5)
C23—C22—O22—C221	108.5 (3)	C64—C65—C67—C671	176.0 (3)
C21—C22—O22—C221	−78.3 (3)	C66—C65—C67—C671	−1.7 (5)
C22—O22—C221—C222	−76.8 (3)	C64—C65—C67—C672	54.5 (3)
O22—C221—C222—N223	152 (14)	C66—C65—C67—C672	−123.1 (3)
C24—C25—C27—C271	104.6 (4)	C64—C65—C67—C673	−63.8 (5)
C26—C25—C27—C271	−70.4 (5)	C66—C65—C67—C673	118.5 (3)
C24—C25—C27—C272	−135.1 (4)	C62—C63—C7—C71	66.6 (3)
C26—C25—C27—C272	49.9 (5)	C64—C63—C7—C71	−108.6 (3)
C24—C25—C27—C273	−18.8 (6)	C63—C7—C71—C76	59.9 (3)
C26—C25—C27—C273	166.2 (4)	C63—C7—C71—C72	−116.3 (3)
C22—C23—C3—C31	74.2 (3)	C76—C71—C72—O72	178.8 (3)
C24—C23—C3—C31	−100.0 (4)	C7—C71—C72—O72	−4.9 (4)
C23—C3—C31—C32	−113.1 (2)	C76—C71—C72—C73	−4.0 (5)
C23—C3—C31—C36	62.6 (3)	C7—C71—C72—C73	172.4 (3)
C36—C31—C32—O32	178.19 (17)	O72—C72—C73—C74	−178.3 (3)
C3—C31—C32—O32	−6.1 (4)	C71—C72—C73—C74	4.5 (4)
C36—C31—C32—C33	−3.4 (4)	O72—C72—C73—C8	5.5 (4)
C3—C31—C32—C33	172.3 (3)	C71—C72—C73—C8	−171.7 (3)
C31—C32—C33—C34	5.1 (4)	C72—C73—C74—C75	−1.2 (5)
O32—C32—C33—C34	−176.48 (13)	C8—C73—C74—C75	175.0 (3)
C31—C32—C33—C4	−172.95 (17)	C73—C74—C75—C76	−2.4 (5)
O32—C32—C33—C4	5.5 (4)	C73—C74—C75—C77	−179.1 (3)
C32—C33—C34—C35	−2.1 (3)	C72—C71—C76—C75	0.1 (5)
C4—C33—C34—C35	175.9 (2)	C7—C71—C76—C75	−176.2 (3)
C33—C34—C35—C36	−2.4 (4)	C74—C75—C76—C71	3.0 (5)
C33—C34—C35—C37	177.19 (16)	C77—C75—C76—C71	179.7 (3)
C34—C35—C36—C31	4.2 (4)	C73—C72—O72—C721	96.4 (3)
C37—C35—C36—C31	−175.36 (15)	C71—C72—O72—C721	−86.4 (4)
C32—C31—C36—C35	−1.4 (4)	C72—O72—C721—C722	−177.4 (3)
C3—C31—C36—C35	−177.1 (3)	O72—C721—C722—C723	−17.9 (13)
C31—C32—O32—C321	−86.5 (4)	O72—C721—C722—C724	4.1 (9)
C33—C32—O32—C321	95.1 (4)	C76—C75—C77—C773	173.8 (5)
C32—O32—C321—C322	176.2 (4)	C74—C75—C77—C773	−9.7 (6)
O32—C321—C322—C323	136.1 (5)	C76—C75—C77—C774	−147.8 (7)
C36—C35—C37—C371	−132.6 (4)	C74—C75—C77—C774	28.8 (8)
C34—C35—C37—C371	47.8 (4)	C76—C75—C77—C772	−42.7 (6)
C36—C35—C37—C372	−9.7 (3)	C74—C75—C77—C772	133.8 (7)
C34—C35—C37—C372	170.7 (2)	C76—C75—C77—C776	−22.6 (9)
C36—C35—C37—C373	109.4 (4)	C74—C75—C77—C776	153.9 (8)
C34—C35—C37—C373	−70.2 (4)	C76—C75—C77—C775	84.3 (11)
C34—C33—C4—C41	−120.2 (3)	C74—C75—C77—C775	−99.2 (11)
C32—C33—C4—C41	57.8 (3)	C76—C75—C77—C771	62.2 (7)
C33—C4—C41—C46	−116.2 (4)	C74—C75—C77—C771	−121.3 (6)
C33—C4—C41—C42	66.0 (5)	C74—C73—C8—C81	−109.8 (3)
C46—C41—C42—C43	6.6 (6)	C72—C73—C8—C81	66.3 (3)
C4—C41—C42—C43	−175.5 (4)	C73—C8—C81—C82	59.9 (4)
C46—C41—C42—O42	−175.4 (4)	C73—C8—C81—C86	−118.3 (3)
C4—C41—C42—O42	2.5 (6)	C86—C81—C82—C83	3.6 (5)
O42—C42—C43—C44	175.7 (3)	C8—C81—C82—C83	−174.7 (3)
C41—C42—C43—C44	−6.3 (6)	C86—C81—C82—O82	−175.3 (3)
O42—C42—C43—C1	−4.7 (6)	C8—C81—C82—O82	6.5 (5)
C41—C42—C43—C1	173.3 (4)	C81—C82—C83—C84	−3.3 (5)
C11—C1—C43—C42	−62.0 (5)	O82—C82—C83—C84	175.5 (3)
C11—C1—C43—C44	117.5 (4)	C81—C82—C83—C5	172.1 (3)
C42—C43—C44—C45	2.7 (6)	O82—C82—C83—C5	−9.1 (5)
C1—C43—C44—C45	−176.9 (4)	C51—C5—C83—C82	−57.6 (5)
C43—C44—C45—C46	0.6 (6)	C51—C5—C83—C84	117.7 (3)
C43—C44—C45—C47	−177.8 (4)	C82—C83—C84—C85	−0.7 (5)
C42—C41—C46—C45	−3.2 (6)	C5—C83—C84—C85	−176.2 (3)
C4—C41—C46—C45	179.0 (4)	C83—C84—C85—C86	4.0 (5)
C44—C45—C46—C41	−0.3 (6)	C83—C84—C85—C87	−174.4 (3)
C47—C45—C46—C41	178.1 (4)	C84—C85—C86—C81	−3.7 (5)
C43—C42—O42—C421	−89.6 (4)	C87—C85—C86—C81	174.7 (4)
C41—C42—O42—C421	92.3 (4)	C82—C81—C86—C85	0.0 (5)
C42—O42—C421—C422	−173.74 (15)	C8—C81—C86—C85	178.4 (4)
O42—C421—C422—N423	151 (4)	C83—C82—O82—C821	−75.8 (4)
C44—C45—C47—C473	170.9 (4)	C81—C82—O82—C821	103.1 (3)
C46—C45—C47—C473	−7.4 (6)	C82—O82—C821—C822	−95.7 (3)
C44—C45—C47—C471	50.2 (5)	O82—C821—C822—N823	145 (6)
C46—C45—C47—C471	−128.1 (4)	C86—C85—C87—C873	130.0 (4)
C44—C45—C47—C472	−68.6 (4)	C84—C85—C87—C873	−51.7 (4)
C46—C45—C47—C472	113.0 (4)	C86—C85—C87—C872	−1.7 (6)
C83—C5—C51—C56	115.7 (3)	C84—C85—C87—C872	176.6 (4)
C83—C5—C51—C52	−63.4 (4)	C86—C85—C87—C871	−111.8 (4)
C56—C51—C52—O52	175.3 (3)	C84—C85—C87—C871	66.5 (5)
C5—C51—C52—O52	−5.6 (4)

Comparison of geometric parameters of (Ia) and (Ib). Atom numbers in molecule [text missing? 2?] of (Ib) are generated by adding 4 or 40 to those of molecule (I) [Should this be 1 of (Ib)?]. top

	Compound (Ia)	(Ib) Molecule 1	(Ib) Molecule 2
Torsion angles (°)
C12-C11-C1-C43	-70.8 (3)	-64.9 (3)	-63.4 (4)
C11-C1-C43-C42	-65.6 (3)	-62.0 (5)	-57.6 (5)
C22-C21-C2-C13	-46.1 (3)	-68.3 (3)	-67.5 (3)
C21-C2-C13-C12	114.9 (2)	111.3 (2)	110.3 (3)
C32-C31-C3-C23	-118.3 (3)	-113.1 (2)	-116.3 (3)
C31-C3-C23-C22	47.4 (3)	74.2 (3)	66.6 (3)
C42-C41-C4-C33	68.9 (3)	66.0 (5)	59.9 (4)
C41-C4-C33-C32	70.0 (3)	57.8 (3)	66.3 (3)

Distances in the reference plane C1–C4 (Å)
C1···C2	5.060 (3)	5.102 (6)	5.111 (5)
C2···C3	5.079 (4)	5.104 (3)	5.110 (4)
C3···C4	5.060 (4)	5.085 (6)	5.095 (5)
C1···C4	5.028 (4)	5.116 (2)	5.124 (4)
C1···C3	7.162 (4)	7.115 (4)	7.191 (2)
C2···C4	7.133 (3)	7.312 (5)	7.262 (6)

Inclination of the aromatic units to the reference plane (°)
C11–C16	81.5 (6)	89.64 (4)	83.15 (8)
C21–C26	169.1 (7)	139.29 (10)	143.45 (9)
C31–C36	100.1 (7)	95.36 (5)	90.80 (9)
C41–C46	95.1 (6)	93.58 (10)	95.43 (9)

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26,28-Diall­yloxy-5,11,17,23-tetra-tert-butyl-25,27-bis­(cyano­meth­oxy)calix[4]arene in the partial cone conformation

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26,28-Diallyloxy-5,11,17,23-tetra-tert-butyl-25,27-bis(cyanomethoxy)calix[4]arene in the partial cone conformation