Cholester­yl isobutyl­carbonate

Cholester­yl isobutyl­carbonate, C₃₂H₅₄O₃, contains two mol­ecules (A and B) in the asymmetric unit. The isobutyl­carbonate chain of mol­ecule A and the isoprenoid tail of mol­ecule B are each conformationally disordered over two positions. The two distinct mol­ecules form separate stacks along the screw axes so that they are arranged in an antiparallel array, forming monolayers with a thickness of d₀₀₁ = 19.412 Å. The central regions of the monolayers are characterized by efficient mol­ecular packing and are separated by inter­face regions, which are more loosely packed.

Key indicators

• Single-crystal X-ray study
• T = 173 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in main residue
• R factor = 0.058
• wR factor = 0.169
• Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT213_ALERT_2_A Atom C30X    has ADP max/min Ratio .............       5.30 prolat

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.87 Ratio

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.42 Ratio

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       7.28 Ratio

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large.

PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) and the C17 isoprenoid tail of molecule B (C20 to C27) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large.

PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for       C25A

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       2.33 Sigma
PLAT213_ALERT_2_B Atom C22Y    has ADP max/min Ratio .............       5.00 oblate

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        O1X

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C30X

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.75 mm
PLAT213_ALERT_2_C Atom C30B    has ADP max/min Ratio .............       3.10 prolat

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT213_ALERT_2_C Atom C26Y    has ADP max/min Ratio .............       3.10 prolat

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT213_ALERT_2_C Atom C27A    has ADP max/min Ratio .............       3.20 prolat

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT213_ALERT_2_C Atom C31A    has ADP max/min Ratio .............       3.90 prolat

Author Response: The isobutyl cabonate chain of molecule A (C28 to C31, O1 and O28) are conformationally disordered over two positions. Therefore, in those disordered regions, the value of the atomic thermal parameters are usually large and odd.

PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C24Y
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C29X
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C25B

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C28B

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C30B

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C24A

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C29A

Author Response: Because of the weak intermolecular forces in nonpolar cholesteryl isobutyl carbonate structure, there appeared to be conformational and thermal disorder. These effects are particulary severe in the tail at C17 and also in the carbonate chain. Therefore, in those regions, the value of the atomic thermal parameters are usually large and odd.

PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.99
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.44
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.00
           From the CIF: _reflns_number_total               6790
           Count of symmetry unique reflns         6918
           Completeness (_total/calc)             98.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

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

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Computing details

Data collection: SMART (Bruker, 1999); cell refinement: SAINT-Plus (Bruker, 1999); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.

Cholesteryl isobutylcarbonate

Crystal data

C32H54O3	F(000) = 1080
Mr = 486.75	Dx = 1.078 Mg m^−3
Monoclinic, P21	Melting point: 98.9 K
Hall symbol: P 2yb	Mo Kα radiation, λ = 0.71073 Å
a = 15.005 (3) Å	Cell parameters from 4364 reflections
b = 10.2992 (19) Å	θ = 2.4–28.1°
c = 19.602 (4) Å	µ = 0.07 mm^−1
β = 97.984 (3)°	T = 173 K
V = 3000.0 (10) Å^3	Block, colorless
Z = 4	0.75 × 0.65 × 0.43 mm

Data collection

Bruker SMART CCD area-detector diffractometer	5207 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.036
Graphite monochromator	θmax = 27.0°, θmin = 1.6°
ω scans	h = −9→19
16321 measured reflections	k = −13→13
6790 independent reflections	l = −24→25

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.058	H-atom parameters constrained
wR(F^2) = 0.169	w = 1/[σ^2(Fo^2) + (0.1004P)^2 + 0.2345P] where P = (Fo^2 + 2Fc^2)/3
S = 1.04	(Δ/σ)max = 0.003
6790 reflections	Δρmax = 0.31 e Å^−3
788 parameters	Δρmin = −0.22 e Å^−3
68 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0021 (9)

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)
C1A	0.61671 (18)	0.6108 (4)	0.32520 (13)	0.0473 (7)
H1A	0.6360	0.6848	0.3560	0.057*
H1B	0.6466	0.5317	0.3460	0.057*
C2A	0.6480 (2)	0.6349 (4)	0.25461 (15)	0.0551 (8)
H2A	0.6214	0.7168	0.2346	0.066*
H2B	0.7143	0.6435	0.2605	0.066*
C3A	0.6193 (2)	0.5236 (4)	0.20670 (14)	0.0587 (9)
H3A	0.6490	0.4418	0.2255	0.070*
C4A	0.5184 (2)	0.5066 (4)	0.19699 (13)	0.0530 (8)
H4A	0.5021	0.4282	0.1687	0.064*
H4B	0.4897	0.5824	0.1718	0.064*
C5A	0.48249 (18)	0.4931 (3)	0.26555 (12)	0.0451 (7)
C6A	0.4269 (2)	0.3968 (3)	0.27451 (14)	0.0490 (7)
H6A	0.4133	0.3361	0.2380	0.059*
C7A	0.3840 (2)	0.3768 (3)	0.33807 (14)	0.0484 (7)
H7A	0.4116	0.3004	0.3633	0.058*
H7B	0.3192	0.3583	0.3247	0.058*
C8A	0.39423 (17)	0.4951 (3)	0.38596 (12)	0.0386 (6)
H8A	0.3518	0.5645	0.3660	0.046*
C9A	0.49105 (18)	0.5468 (3)	0.39187 (12)	0.0392 (6)
H9A	0.5318	0.4718	0.4059	0.047*
C10A	0.51365 (17)	0.5943 (3)	0.32076 (12)	0.0422 (6)
C11A	0.5103 (2)	0.6505 (3)	0.44908 (13)	0.0462 (7)
H11A	0.5757	0.6688	0.4567	0.055*
H11B	0.4790	0.7318	0.4330	0.055*
C12A	0.48042 (19)	0.6108 (3)	0.51823 (13)	0.0461 (7)
H12A	0.5182	0.5377	0.5382	0.055*
H12B	0.4897	0.6847	0.5507	0.055*
C13A	0.38138 (18)	0.5701 (3)	0.50955 (12)	0.0392 (6)
C14A	0.37185 (18)	0.4583 (3)	0.45694 (13)	0.0409 (6)
H14A	0.4166	0.3907	0.4755	0.049*
C15A	0.2791 (2)	0.4007 (4)	0.46102 (15)	0.0541 (8)
H15A	0.2767	0.3081	0.4473	0.065*
H15B	0.2317	0.4490	0.4313	0.065*
C16A	0.2689 (2)	0.4163 (4)	0.53745 (14)	0.0526 (7)
H16A	0.2700	0.3302	0.5600	0.063*
H16B	0.2109	0.4589	0.5420	0.063*
C17A	0.34789 (19)	0.5005 (3)	0.57184 (13)	0.0436 (6)
H17A	0.3967	0.4398	0.5919	0.052*
C18A	0.3196 (2)	0.6860 (3)	0.48636 (16)	0.0516 (7)
H18A	0.3306	0.7148	0.4406	0.077*
H18B	0.3322	0.7574	0.5193	0.077*
H18C	0.2565	0.6594	0.4844	0.077*
C19A	0.4679 (2)	0.7250 (3)	0.29997 (15)	0.0490 (7)
H19A	0.4044	0.7209	0.3065	0.074*
H19B	0.4724	0.7429	0.2514	0.074*
H19C	0.4979	0.7944	0.3287	0.074*
C20A	0.3206 (2)	0.5816 (4)	0.63178 (15)	0.0537 (8)
H20A	0.2667	0.6347	0.6137	0.064*
C21A	0.3944 (3)	0.6731 (4)	0.66367 (19)	0.0770 (12)
H21A	0.4490	0.6232	0.6793	0.116*
H21B	0.3746	0.7179	0.7030	0.116*
H21C	0.4070	0.7371	0.6293	0.116*
C22A	0.2941 (2)	0.4892 (4)	0.68778 (16)	0.0579 (8)
H22A	0.2558	0.4194	0.6647	0.069*
H22B	0.3496	0.4479	0.7113	0.069*
C23A	0.2449 (3)	0.5499 (4)	0.7420 (2)	0.0755 (11)
H23A	0.2832	0.6184	0.7663	0.091*
H23B	0.1893	0.5918	0.7191	0.091*
C24A	0.2202 (3)	0.4531 (5)	0.79428 (18)	0.0734 (11)
H24A	0.1794	0.3880	0.7694	0.088*
H24B	0.2758	0.4070	0.8138	0.088*
C25A	0.1762 (5)	0.5035 (7)	0.8531 (3)	0.121 (2)
H25A	0.2118	0.5775	0.8759	0.145*
C26A	0.1663 (5)	0.3977 (8)	0.9051 (2)	0.135 (3)
H26A	0.2249	0.3566	0.9193	0.202*
H26B	0.1234	0.3324	0.8843	0.202*
H26C	0.1442	0.4355	0.9454	0.202*
C27A	0.0848 (9)	0.5470 (11)	0.8259 (8)	0.323 (12)
H27A	0.0826	0.6421	0.8261	0.484*
H27B	0.0421	0.5128	0.8550	0.484*
H27C	0.0688	0.5152	0.7787	0.484*
O3A	0.64283 (16)	0.5488 (4)	0.13801 (11)	0.0753 (8)
C28A	0.7250 (5)	0.5447 (11)	0.1249 (4)	0.070 (3)	0.600 (8)
C29A	0.8189 (5)	0.5683 (11)	0.0382 (4)	0.090 (3)	0.600 (8)
H29A	0.8291	0.6462	0.0107	0.108*	0.600 (8)
H29B	0.8638	0.5694	0.0803	0.108*	0.600 (8)
C30A	0.8330 (9)	0.4494 (14)	−0.0028 (8)	0.133 (7)	0.600 (8)
H30A	0.7881	0.4539	−0.0456	0.160*	0.600 (8)
C31A	0.9244 (7)	0.448 (2)	−0.0261 (6)	0.158 (10)	0.600 (8)
H31A	0.9706	0.4651	0.0134	0.237*	0.600 (8)
H31B	0.9271	0.5150	−0.0612	0.237*	0.600 (8)
H31C	0.9352	0.3626	−0.0455	0.237*	0.600 (8)
C32A	0.8133 (10)	0.3255 (14)	0.0338 (6)	0.159 (6)	0.600 (8)
H32A	0.7537	0.3316	0.0487	0.238*	0.600 (8)
H32B	0.8590	0.3128	0.0741	0.238*	0.600 (8)
H32C	0.8144	0.2517	0.0023	0.238*	0.600 (8)
O1A	0.7262 (4)	0.5751 (9)	0.0586 (3)	0.078 (2)	0.600 (8)
O28A	0.7862 (3)	0.5149 (7)	0.1697 (2)	0.079 (2)	0.600 (8)
C28X	0.7172 (12)	0.469 (2)	0.1326 (8)	0.109 (8)	0.400 (8)
C29X	0.8267 (11)	0.432 (2)	0.0601 (8)	0.129 (7)	0.400 (8)
H29C	0.8792	0.4566	0.0939	0.155*	0.400 (8)
H29D	0.8177	0.3368	0.0623	0.155*	0.400 (8)
C30X	0.8391 (11)	0.4730 (18)	−0.0106 (5)	0.114 (9)	0.400 (8)
H30B	0.7841	0.4577	−0.0447	0.137*	0.400 (8)
C31X	0.920 (2)	0.398 (3)	−0.0282 (18)	0.163 (12)	0.400 (8)
H31D	0.9092	0.3048	−0.0241	0.245*	0.400 (8)
H31E	0.9735	0.4230	0.0036	0.245*	0.400 (8)
H31F	0.9295	0.4183	−0.0756	0.245*	0.400 (8)
C32X	0.8686 (17)	0.6136 (15)	−0.0085 (13)	0.172 (11)	0.400 (8)
H32D	0.9161	0.6251	−0.0376	0.258*	0.400 (8)
H32E	0.8916	0.6379	0.0391	0.258*	0.400 (8)
H32F	0.8171	0.6688	−0.0256	0.258*	0.400 (8)
O1X	0.7429 (6)	0.5043 (14)	0.0734 (5)	0.082 (3)	0.400 (8)
O28X	0.7568 (11)	0.389 (2)	0.1714 (8)	0.183 (8)	0.400 (8)
C1B	0.7935 (2)	0.1177 (5)	0.76079 (15)	0.0679 (11)
H1C	0.7854	0.2016	0.7361	0.082*
H1D	0.7632	0.0499	0.7301	0.082*
C2B	0.7476 (2)	0.1257 (6)	0.82599 (16)	0.0792 (14)
H2C	0.7738	0.1978	0.8557	0.095*
H2D	0.6825	0.1426	0.8133	0.095*
C3B	0.7610 (2)	0.0028 (6)	0.86310 (16)	0.0734 (12)
H3B	0.7343	−0.0692	0.8327	0.088*
C4B	0.8601 (2)	−0.0261 (4)	0.88663 (14)	0.0599 (9)
H4C	0.8857	0.0408	0.9200	0.072*
H4D	0.8662	−0.1115	0.9100	0.072*
C5B	0.91159 (19)	−0.0272 (4)	0.82505 (13)	0.0483 (7)
C6B	0.9677 (2)	−0.1216 (3)	0.81692 (14)	0.0518 (7)
H6B	0.9733	−0.1891	0.8503	0.062*
C7B	1.0243 (2)	−0.1325 (3)	0.75917 (15)	0.0519 (7)
H7C	1.0020	−0.2062	0.7291	0.062*
H7D	1.0872	−0.1517	0.7790	0.062*
C8B	1.02261 (17)	−0.0097 (3)	0.71575 (13)	0.0395 (6)
H8B	1.0651	0.0555	0.7401	0.047*
C9B	0.92700 (17)	0.0469 (3)	0.70535 (12)	0.0427 (6)
H9B	0.8863	−0.0249	0.6859	0.051*
C10B	0.89517 (18)	0.0865 (4)	0.77513 (13)	0.0470 (7)
C11B	0.9162 (2)	0.1566 (4)	0.65148 (14)	0.0541 (8)
H11C	0.9501	0.2335	0.6711	0.065*
H11D	0.8518	0.1811	0.6421	0.065*
C12B	0.9491 (2)	0.1207 (3)	0.58284 (14)	0.0504 (7)
H12C	0.9100	0.0518	0.5596	0.060*
H12D	0.9445	0.1977	0.5523	0.060*
C13B	1.04646 (19)	0.0732 (3)	0.59467 (13)	0.0416 (6)
C14B	1.05117 (17)	−0.0407 (3)	0.64579 (13)	0.0390 (6)
H14B	1.0071	−0.1066	0.6241	0.047*
C15B	1.1442 (2)	−0.1000 (4)	0.64442 (15)	0.0537 (8)
H15C	1.1445	−0.1935	0.6563	0.064*
H15D	1.1903	−0.0549	0.6770	0.064*
C16B	1.1614 (2)	−0.0798 (4)	0.56919 (15)	0.0591 (9)
H16C	1.1643	−0.1645	0.5457	0.071*
H16D	1.2190	−0.0335	0.5680	0.071*
C17B	1.08169 (19)	0.0020 (3)	0.53318 (13)	0.0431 (6)
H17B	1.0340	−0.0641	0.5184	0.052*
C18B	1.1097 (3)	0.1845 (4)	0.62037 (17)	0.0592 (9)
H18D	1.1723	0.1558	0.6222	0.089*
H18E	1.0987	0.2106	0.6666	0.089*
H18F	1.0988	0.2585	0.5889	0.089*
C19B	0.9464 (3)	0.2044 (4)	0.80687 (16)	0.0600 (9)
H19D	1.0112	0.1881	0.8106	0.090*
H19E	0.9300	0.2205	0.8528	0.090*
H19F	0.9309	0.2805	0.7776	0.090*
C20B	1.0874 (5)	0.0827 (7)	0.4660 (3)	0.0435 (16)	0.621 (8)
H20B	1.1122	0.1705	0.4797	0.052*	0.621 (8)
C21B	0.9951 (4)	0.1007 (8)	0.4213 (3)	0.0646 (18)	0.621 (8)
H21D	0.9705	0.0157	0.4063	0.097*	0.621 (8)
H21E	1.0025	0.1534	0.3808	0.097*	0.621 (8)
H21F	0.9538	0.1447	0.4483	0.097*	0.621 (8)
C22B	1.1516 (9)	0.0162 (15)	0.4233 (5)	0.059 (4)	0.621 (8)
H22C	1.1302	−0.0737	0.4136	0.071*	0.621 (8)
H22D	1.2115	0.0106	0.4516	0.071*	0.621 (8)
C23B	1.1631 (5)	0.0809 (7)	0.3549 (3)	0.0525 (15)	0.621 (8)
H23C	1.1067	0.0707	0.3225	0.063*	0.621 (8)
H23D	1.1734	0.1750	0.3627	0.063*	0.621 (8)
C24B	1.2410 (9)	0.0248 (14)	0.3219 (5)	0.068 (4)	0.621 (8)
H24C	1.2298	−0.0689	0.3134	0.081*	0.621 (8)
H24D	1.2969	0.0329	0.3551	0.081*	0.621 (8)
C25B	1.2565 (7)	0.0895 (11)	0.2538 (4)	0.055 (3)	0.621 (8)
H25B	1.2607	0.1854	0.2616	0.066*	0.621 (8)
C26B	1.3430 (5)	0.0451 (12)	0.2315 (4)	0.085 (2)	0.621 (8)
H26D	1.3519	0.0896	0.1888	0.128*	0.621 (8)
H26E	1.3405	−0.0489	0.2236	0.128*	0.621 (8)
H26F	1.3930	0.0655	0.2676	0.128*	0.621 (8)
C27B	1.1775 (5)	0.0637 (8)	0.1970 (3)	0.074 (2)	0.621 (8)
H27D	1.1671	−0.0301	0.1925	0.111*	0.621 (8)
H27E	1.1917	0.0984	0.1532	0.111*	0.621 (8)
H27F	1.1233	0.1062	0.2089	0.111*	0.621 (8)
C20Y	1.1287 (7)	0.0800 (11)	0.4809 (5)	0.041 (2)	0.379 (8)
H20C	1.1825	0.1263	0.5051	0.050*	0.379 (8)
C21Y	1.0588 (9)	0.1777 (13)	0.4488 (5)	0.077 (4)	0.379 (8)
H21G	1.0049	0.1315	0.4276	0.115*	0.379 (8)
H21H	1.0838	0.2283	0.4136	0.115*	0.379 (8)
H21I	1.0429	0.2363	0.4846	0.115*	0.379 (8)
C22Y	1.1562 (14)	−0.008 (2)	0.4241 (7)	0.042 (4)	0.379 (8)
H22E	1.1916	−0.0815	0.4457	0.051*	0.379 (8)
H22F	1.1012	−0.0433	0.3967	0.051*	0.379 (8)
C23Y	1.2115 (9)	0.0630 (9)	0.3759 (5)	0.051 (2)	0.379 (8)
H23E	1.1792	0.1428	0.3585	0.062*	0.379 (8)
H23F	1.2698	0.0895	0.4022	0.062*	0.379 (8)
C24Y	1.2290 (18)	−0.020 (2)	0.3151 (9)	0.074 (7)	0.379 (8)
H24E	1.1710	−0.0554	0.2923	0.088*	0.379 (8)
H24F	1.2674	−0.0947	0.3324	0.088*	0.379 (8)
C25Y	1.2750 (17)	0.0536 (18)	0.2615 (10)	0.066 (6)	0.379 (8)
H25C	1.3278	0.1000	0.2873	0.079*	0.379 (8)
C26Y	1.3105 (13)	−0.0330 (15)	0.2106 (6)	0.092 (5)	0.379 (8)
H26G	1.3290	0.0195	0.1734	0.138*	0.379 (8)
H26H	1.2634	−0.0940	0.1916	0.138*	0.379 (8)
H26I	1.3624	−0.0815	0.2336	0.138*	0.379 (8)
C27Y	1.2136 (7)	0.1565 (11)	0.2250 (5)	0.058 (3)	0.379 (8)
H27G	1.1982	0.2202	0.2586	0.088*	0.379 (8)
H27H	1.1584	0.1155	0.2022	0.088*	0.379 (8)
H27I	1.2444	0.2003	0.1905	0.088*	0.379 (8)
C28B	0.6660 (3)	−0.0958 (7)	0.93796 (19)	0.0837 (16)
C29B	0.5596 (4)	−0.1546 (8)	1.0087 (3)	0.126 (2)
H29E	0.5928	−0.2180	1.0407	0.151*
H29F	0.5300	−0.2018	0.9678	0.151*
C30B	0.4897 (4)	−0.0828 (11)	1.0443 (3)	0.150 (4)
H30C	0.4547	−0.0241	1.0098	0.181*
C31B	0.4251 (4)	−0.1911 (10)	1.0636 (4)	0.167 (4)
H31G	0.4051	−0.2444	1.0229	0.250*
H31H	0.3727	−0.1512	1.0800	0.250*
H31I	0.4568	−0.2459	1.1000	0.250*
C32B	0.5290 (5)	−0.0044 (19)	1.1022 (4)	0.228 (8)
H32G	0.5706	0.0588	1.0865	0.342*
H32H	0.5619	−0.0605	1.1374	0.342*
H32I	0.4812	0.0416	1.1217	0.342*
O1B	0.6205 (2)	−0.0575 (5)	0.98857 (16)	0.1116 (14)
O3B	0.71389 (18)	0.0116 (4)	0.92377 (13)	0.0912 (11)
O28B	0.6626 (3)	−0.1942 (5)	0.91004 (17)	0.1051 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1A	0.0357 (13)	0.071 (2)	0.0355 (12)	−0.0051 (14)	0.0065 (10)	−0.0024 (13)
C2A	0.0432 (15)	0.083 (2)	0.0421 (14)	−0.0087 (16)	0.0152 (12)	0.0020 (15)
C3A	0.0491 (16)	0.094 (3)	0.0346 (12)	0.0054 (18)	0.0113 (12)	0.0025 (16)
C4A	0.0488 (16)	0.077 (2)	0.0342 (12)	−0.0012 (16)	0.0092 (11)	−0.0023 (14)
C5A	0.0364 (13)	0.0666 (19)	0.0317 (11)	−0.0008 (14)	0.0031 (10)	0.0012 (13)
C6A	0.0487 (16)	0.0614 (19)	0.0360 (13)	−0.0080 (15)	0.0026 (11)	−0.0038 (13)
C7A	0.0506 (16)	0.0535 (17)	0.0401 (13)	−0.0143 (14)	0.0031 (12)	−0.0018 (13)
C8A	0.0356 (12)	0.0459 (14)	0.0343 (11)	−0.0073 (12)	0.0053 (10)	0.0004 (11)
C9A	0.0368 (13)	0.0477 (15)	0.0332 (11)	−0.0052 (12)	0.0053 (10)	−0.0010 (11)
C10A	0.0354 (13)	0.0598 (18)	0.0316 (11)	−0.0045 (13)	0.0053 (10)	0.0031 (12)
C11A	0.0455 (15)	0.0579 (18)	0.0371 (12)	−0.0161 (14)	0.0125 (11)	−0.0059 (13)
C12A	0.0471 (15)	0.0580 (18)	0.0348 (12)	−0.0112 (14)	0.0116 (11)	−0.0073 (12)
C13A	0.0444 (14)	0.0421 (15)	0.0331 (11)	−0.0032 (12)	0.0127 (10)	0.0014 (11)
C14A	0.0390 (13)	0.0441 (15)	0.0402 (12)	−0.0038 (12)	0.0076 (11)	0.0017 (12)
C15A	0.0498 (16)	0.066 (2)	0.0478 (15)	−0.0181 (16)	0.0128 (13)	−0.0026 (15)
C16A	0.0522 (17)	0.0612 (19)	0.0475 (15)	−0.0105 (15)	0.0175 (13)	0.0058 (14)
C17A	0.0469 (15)	0.0477 (15)	0.0386 (12)	−0.0032 (13)	0.0139 (11)	0.0031 (12)
C18A	0.0510 (17)	0.0533 (17)	0.0531 (15)	0.0057 (15)	0.0166 (13)	0.0067 (14)
C19A	0.0462 (16)	0.0598 (19)	0.0421 (13)	−0.0005 (14)	0.0098 (12)	0.0076 (13)
C20A	0.0625 (18)	0.0570 (19)	0.0470 (14)	−0.0016 (16)	0.0259 (14)	0.0016 (14)
C21A	0.106 (3)	0.077 (3)	0.0556 (18)	−0.025 (2)	0.040 (2)	−0.0186 (19)
C22A	0.072 (2)	0.0619 (19)	0.0455 (14)	−0.0026 (18)	0.0273 (14)	0.0027 (15)
C23A	0.096 (3)	0.070 (2)	0.072 (2)	0.003 (2)	0.053 (2)	−0.0018 (19)
C24A	0.078 (2)	0.095 (3)	0.0535 (17)	0.000 (2)	0.0314 (17)	0.002 (2)
C25A	0.155 (5)	0.120 (4)	0.110 (4)	−0.038 (4)	0.097 (4)	−0.031 (4)
C26A	0.159 (6)	0.188 (7)	0.070 (3)	−0.071 (6)	0.058 (3)	−0.014 (4)
C27A	0.411 (19)	0.215 (11)	0.43 (2)	0.212 (13)	0.348 (18)	0.211 (13)
O3A	0.0574 (13)	0.131 (2)	0.0417 (10)	0.0016 (16)	0.0205 (10)	−0.0020 (14)
C28A	0.048 (4)	0.126 (8)	0.039 (3)	−0.002 (4)	0.014 (3)	0.001 (4)
C29A	0.061 (4)	0.152 (9)	0.062 (4)	−0.018 (5)	0.032 (3)	−0.005 (5)
C30A	0.114 (10)	0.178 (14)	0.123 (11)	0.075 (9)	0.075 (8)	0.023 (9)
C31A	0.059 (5)	0.36 (3)	0.062 (6)	−0.001 (10)	0.031 (5)	−0.073 (11)
C32A	0.200 (15)	0.176 (14)	0.092 (7)	0.011 (11)	−0.006 (7)	−0.067 (9)
O1A	0.056 (3)	0.143 (6)	0.042 (2)	0.019 (4)	0.024 (2)	0.020 (3)
O28A	0.042 (2)	0.151 (6)	0.044 (2)	0.016 (3)	0.0056 (17)	−0.017 (3)
C28X	0.073 (9)	0.19 (2)	0.069 (8)	0.039 (13)	0.048 (7)	0.039 (12)
C29X	0.106 (11)	0.18 (2)	0.111 (11)	0.022 (13)	0.059 (9)	0.004 (13)
C30X	0.086 (11)	0.23 (2)	0.027 (4)	−0.051 (13)	−0.005 (5)	−0.053 (8)
C31X	0.18 (3)	0.16 (2)	0.15 (3)	0.007 (18)	0.04 (2)	−0.027 (19)
C32X	0.22 (2)	0.114 (13)	0.21 (2)	−0.010 (14)	0.15 (2)	−0.052 (15)
O1X	0.054 (4)	0.148 (10)	0.048 (4)	0.010 (6)	0.020 (4)	−0.014 (5)
O28X	0.160 (12)	0.24 (2)	0.179 (12)	0.097 (13)	0.121 (10)	0.094 (13)
C1B	0.0433 (16)	0.124 (3)	0.0378 (13)	0.026 (2)	0.0093 (12)	−0.0037 (18)
C2B	0.0464 (17)	0.152 (4)	0.0418 (15)	0.032 (2)	0.0143 (14)	−0.003 (2)
C3B	0.0447 (16)	0.138 (4)	0.0413 (15)	−0.003 (2)	0.0208 (13)	−0.021 (2)
C4B	0.0521 (17)	0.094 (3)	0.0365 (13)	−0.0026 (19)	0.0173 (12)	−0.0024 (16)
C5B	0.0381 (13)	0.077 (2)	0.0315 (12)	−0.0058 (15)	0.0093 (10)	−0.0060 (13)
C6B	0.0565 (17)	0.064 (2)	0.0370 (13)	−0.0003 (16)	0.0135 (13)	0.0064 (14)
C7B	0.0552 (17)	0.0620 (19)	0.0413 (14)	0.0085 (16)	0.0167 (13)	0.0041 (14)
C8B	0.0327 (12)	0.0524 (16)	0.0347 (11)	0.0001 (12)	0.0099 (10)	−0.0013 (12)
C9B	0.0318 (13)	0.0647 (18)	0.0322 (11)	0.0019 (13)	0.0070 (10)	−0.0034 (12)
C10B	0.0347 (13)	0.075 (2)	0.0321 (11)	0.0090 (14)	0.0070 (10)	−0.0051 (13)
C11B	0.0546 (17)	0.072 (2)	0.0373 (13)	0.0199 (16)	0.0116 (12)	0.0000 (14)
C12B	0.0541 (17)	0.0635 (19)	0.0355 (12)	0.0114 (15)	0.0126 (12)	0.0036 (13)
C13B	0.0427 (14)	0.0468 (15)	0.0375 (12)	−0.0047 (12)	0.0132 (11)	−0.0025 (12)
C14B	0.0352 (12)	0.0456 (15)	0.0376 (12)	−0.0023 (12)	0.0103 (10)	−0.0007 (12)
C15B	0.0470 (16)	0.073 (2)	0.0440 (14)	0.0105 (16)	0.0151 (12)	0.0018 (15)
C16B	0.0439 (15)	0.091 (3)	0.0450 (14)	0.0052 (17)	0.0169 (12)	−0.0051 (17)
C17B	0.0486 (15)	0.0444 (15)	0.0401 (12)	−0.0037 (13)	0.0195 (11)	−0.0032 (12)
C18B	0.073 (2)	0.0560 (19)	0.0544 (16)	−0.0219 (17)	0.0298 (16)	−0.0134 (15)
C19B	0.071 (2)	0.067 (2)	0.0424 (15)	0.0064 (18)	0.0102 (15)	−0.0093 (15)
C20B	0.048 (4)	0.049 (4)	0.038 (3)	−0.008 (4)	0.021 (3)	−0.007 (3)
C21B	0.059 (3)	0.092 (4)	0.046 (3)	0.021 (3)	0.019 (2)	0.021 (3)
C22B	0.050 (5)	0.072 (7)	0.055 (6)	0.002 (4)	0.007 (4)	−0.004 (4)
C23B	0.059 (4)	0.059 (4)	0.043 (3)	−0.015 (3)	0.021 (3)	−0.008 (3)
C24B	0.051 (4)	0.113 (10)	0.042 (4)	−0.001 (6)	0.016 (3)	0.007 (5)
C25B	0.072 (6)	0.059 (7)	0.040 (4)	−0.026 (6)	0.027 (4)	−0.018 (5)
C26B	0.077 (5)	0.116 (7)	0.072 (4)	0.003 (5)	0.043 (4)	0.009 (5)
C27B	0.089 (5)	0.091 (5)	0.046 (3)	−0.008 (4)	0.021 (3)	0.001 (3)
C20Y	0.039 (5)	0.040 (5)	0.048 (5)	0.006 (5)	0.018 (4)	0.008 (4)
C21Y	0.091 (9)	0.089 (8)	0.059 (5)	0.057 (8)	0.040 (6)	0.034 (6)
C22Y	0.062 (10)	0.049 (7)	0.024 (6)	0.000 (5)	0.035 (6)	0.006 (4)
C23Y	0.064 (6)	0.038 (4)	0.056 (6)	−0.004 (5)	0.024 (5)	0.000 (4)
C24Y	0.097 (15)	0.086 (12)	0.049 (8)	0.021 (9)	0.049 (9)	0.017 (7)
C25Y	0.093 (11)	0.053 (9)	0.057 (7)	0.010 (7)	0.031 (6)	0.017 (6)
C26Y	0.149 (14)	0.089 (9)	0.055 (6)	0.032 (9)	0.071 (9)	0.018 (6)
C27Y	0.060 (6)	0.063 (7)	0.054 (5)	0.006 (5)	0.017 (4)	0.016 (5)
C28B	0.0471 (19)	0.161 (5)	0.0452 (18)	0.017 (3)	0.0151 (15)	0.013 (3)
C29B	0.080 (3)	0.200 (7)	0.110 (4)	0.014 (4)	0.057 (3)	0.050 (5)
C30B	0.069 (3)	0.306 (11)	0.085 (3)	0.015 (5)	0.043 (3)	0.064 (5)
C31B	0.106 (5)	0.260 (11)	0.151 (5)	0.024 (6)	0.081 (4)	0.099 (7)
C32B	0.121 (5)	0.47 (2)	0.110 (5)	0.014 (10)	0.062 (4)	0.013 (10)
O1B	0.0779 (18)	0.191 (4)	0.0781 (17)	0.003 (2)	0.0555 (15)	−0.002 (2)
O3B	0.0659 (15)	0.159 (3)	0.0574 (13)	−0.014 (2)	0.0397 (13)	−0.0236 (18)
O28B	0.115 (3)	0.137 (3)	0.0735 (19)	0.013 (3)	0.0499 (19)	0.017 (2)

Geometric parameters (Å, º)

C1A—C2A	1.541 (4)	C2B—H2C	0.990
C1A—C10A	1.546 (4)	C2B—H2D	0.990
C1A—H1A	0.990	C3B—O3B	1.469 (3)
C1A—H1B	0.990	C3B—C4B	1.524 (5)
C2A—C3A	1.506 (5)	C3B—H3B	1.000
C2A—H2A	0.990	C4B—C5B	1.521 (4)
C2A—H2B	0.990	C4B—H4C	0.990
C3A—O3A	1.462 (3)	C4B—H4D	0.990
C3A—C4A	1.510 (4)	C5B—C6B	1.311 (5)
C3A—H3A	1.000	C5B—C10B	1.523 (5)
C4A—C5A	1.522 (3)	C6B—C7B	1.510 (4)
C4A—H4A	0.990	C6B—H6B	0.950
C4A—H4B	0.990	C7B—C8B	1.523 (4)
C5A—C6A	1.324 (4)	C7B—H7C	0.990
C5A—C10A	1.528 (4)	C7B—H7D	0.990
C6A—C7A	1.494 (4)	C8B—C14B	1.526 (3)
C6A—H6A	0.950	C8B—C9B	1.536 (4)
C7A—C8A	1.532 (4)	C8B—H8B	1.000
C7A—H7A	0.990	C9B—C11B	1.540 (4)
C7A—H7B	0.990	C9B—C10B	1.564 (3)
C8A—C14A	1.524 (3)	C9B—H9B	1.000
C8A—C9A	1.537 (4)	C10B—C19B	1.523 (5)
C8A—H8A	1.000	C11B—C12B	1.541 (4)
C9A—C11A	1.546 (4)	C11B—H11C	0.990
C9A—C10A	1.558 (3)	C11B—H11D	0.990
C9A—H9A	1.000	C12B—C13B	1.528 (4)
C10A—C19A	1.540 (5)	C12B—H12C	0.990
C11A—C12A	1.541 (3)	C12B—H12D	0.990
C11A—H11A	0.990	C13B—C18B	1.529 (4)
C11A—H11B	0.990	C13B—C14B	1.538 (4)
C12A—C13A	1.531 (4)	C13B—C17B	1.565 (4)
C12A—H12A	0.990	C14B—C15B	1.528 (4)
C12A—H12B	0.990	C14B—H14B	1.000
C13A—C14A	1.539 (4)	C15B—C16B	1.546 (4)
C13A—C18A	1.541 (4)	C15B—H15C	0.990
C13A—C17A	1.558 (4)	C15B—H15D	0.990
C14A—C15A	1.525 (4)	C16B—C17B	1.550 (5)
C14A—H14A	1.000	C16B—H16C	0.990
C15A—C16A	1.535 (4)	C16B—H16D	0.990
C15A—H15A	0.990	C17B—C20Y	1.548 (9)
C15A—H15B	0.990	C17B—C20B	1.570 (7)
C16A—C17A	1.545 (4)	C17B—H17B	1.000
C16A—H16A	0.990	C18B—H18D	0.980
C16A—H16B	0.990	C18B—H18E	0.980
C17A—C20A	1.543 (4)	C18B—H18F	0.980
C17A—H17A	1.000	C19B—H19D	0.980
C18A—H18A	0.980	C19B—H19E	0.980
C18A—H18B	0.980	C19B—H19F	0.980
C18A—H18C	0.980	C20B—C22B	1.524 (11)
C19A—H19A	0.980	C20B—C21B	1.544 (8)
C19A—H19B	0.980	C20B—H20B	1.000
C19A—H19C	0.980	C21B—H21D	0.980
C20A—C21A	1.520 (5)	C21B—H21E	0.980
C20A—C22A	1.546 (4)	C21B—H21F	0.980
C20A—H20A	1.000	C22B—C23B	1.528 (11)
C21A—H21A	0.980	C22B—H22C	0.990
C21A—H21B	0.980	C22B—H22D	0.990
C21A—H21C	0.980	C23B—C24B	1.526 (12)
C22A—C23A	1.512 (4)	C23B—H23C	0.990
C22A—H22A	0.990	C23B—H23D	0.990
C22A—H22B	0.990	C24B—C25B	1.539 (11)
C23A—C24A	1.511 (5)	C24B—H24C	0.990
C23A—H23A	0.990	C24B—H24D	0.990
C23A—H23B	0.990	C25B—C26B	1.496 (11)
C24A—C25A	1.498 (5)	C25B—C27B	1.532 (10)
C24A—H24A	0.990	C25B—H25B	1.000
C24A—H24B	0.990	C26B—H26D	0.980
C25A—C27A	1.471 (14)	C26B—H26E	0.980
C25A—C26A	1.514 (9)	C26B—H26F	0.980
C25A—H25A	1.000	C27B—H27D	0.980
C26A—H26A	0.980	C27B—H27E	0.980
C26A—H26B	0.980	C27B—H27F	0.980
C26A—H26C	0.980	C20Y—C21Y	1.524 (11)
C27A—H27A	0.980	C20Y—C22Y	1.533 (15)
C27A—H27B	0.980	C20Y—H20C	1.000
C27A—H27C	0.980	C21Y—H21G	0.980
O3A—C28A	1.295 (8)	C21Y—H21H	0.980
O3A—C28X	1.405 (13)	C21Y—H21I	0.980
C28A—O28A	1.217 (10)	C22Y—C23Y	1.526 (13)
C28A—O1A	1.340 (8)	C22Y—H22E	0.990
C29A—C30A	1.496 (13)	C22Y—H22F	0.990
C29A—O1A	1.502 (8)	C23Y—C24Y	1.521 (16)
C29A—H29A	0.990	C23Y—H23E	0.990
C29A—H29B	0.990	C23Y—H23F	0.990
C30A—C31A	1.505 (12)	C24Y—C25Y	1.535 (17)
C30A—C32A	1.514 (15)	C24Y—H24E	0.990
C30A—H30A	1.000	C24Y—H24F	0.990
C31A—H31A	0.980	C25Y—C26Y	1.491 (16)
C31A—H31B	0.980	C25Y—C27Y	1.517 (15)
C31A—H31C	0.980	C25Y—H25C	1.000
C32A—H32A	0.980	C26Y—H26G	0.980
C32A—H32B	0.980	C26Y—H26H	0.980
C32A—H32C	0.980	C26Y—H26I	0.980
C28X—O28X	1.214 (14)	C27Y—H27G	0.980
C28X—O1X	1.325 (13)	C27Y—H27H	0.980
C29X—C30X	1.485 (15)	C27Y—H27I	0.980
C29X—O1X	1.515 (14)	C28B—O28B	1.150 (7)
C29X—H29C	0.990	C28B—O1B	1.340 (5)
C29X—H29D	0.990	C28B—O3B	1.368 (7)
C30X—C32X	1.513 (17)	C29B—O1B	1.446 (8)
C30X—C31X	1.517 (17)	C29B—C30B	1.529 (9)
C30X—H30B	1.000	C29B—H29E	0.990
C31X—H31D	0.980	C29B—H29F	0.990
C31X—H31E	0.980	C30B—C32B	1.450 (15)
C31X—H31F	0.980	C30B—C31B	1.559 (12)
C32X—H32D	0.980	C30B—H30C	1.000
C32X—H32E	0.980	C31B—H31G	0.980
C32X—H32F	0.980	C31B—H31H	0.980
C1B—C2B	1.536 (4)	C31B—H31I	0.980
C1B—C10B	1.546 (4)	C32B—H32G	0.980
C1B—H1C	0.990	C32B—H32H	0.980
C1B—H1D	0.990	C32B—H32I	0.980
C2B—C3B	1.460 (7)
C2A—C1A—C10A	113.2 (2)	C1B—C2B—H2C	109.9
C2A—C1A—H1A	108.9	C3B—C2B—H2D	109.9
C10A—C1A—H1A	108.9	C1B—C2B—H2D	109.9
C2A—C1A—H1B	108.9	H2C—C2B—H2D	108.3
C10A—C1A—H1B	108.9	C2B—C3B—O3B	107.5 (4)
H1A—C1A—H1B	107.8	C2B—C3B—C4B	112.4 (4)
C3A—C2A—C1A	110.0 (3)	O3B—C3B—C4B	109.1 (3)
C3A—C2A—H2A	109.7	C2B—C3B—H3B	109.3
C1A—C2A—H2A	109.7	O3B—C3B—H3B	109.3
C3A—C2A—H2B	109.7	C4B—C3B—H3B	109.3
C1A—C2A—H2B	109.7	C5B—C4B—C3B	110.1 (2)
H2A—C2A—H2B	108.2	C5B—C4B—H4C	109.6
O3A—C3A—C2A	110.8 (3)	C3B—C4B—H4C	109.6
O3A—C3A—C4A	105.7 (2)	C5B—C4B—H4D	109.6
C2A—C3A—C4A	111.2 (3)	C3B—C4B—H4D	109.6
O3A—C3A—H3A	109.7	H4C—C4B—H4D	108.2
C2A—C3A—H3A	109.7	C6B—C5B—C4B	120.5 (3)
C4A—C3A—H3A	109.7	C6B—C5B—C10B	122.8 (2)
C3A—C4A—C5A	111.8 (2)	C4B—C5B—C10B	116.7 (3)
C3A—C4A—H4A	109.3	C5B—C6B—C7B	125.7 (3)
C5A—C4A—H4A	109.3	C5B—C6B—H6B	117.1
C3A—C4A—H4B	109.3	C7B—C6B—H6B	117.1
C5A—C4A—H4B	109.3	C6B—C7B—C8B	112.9 (3)
H4A—C4A—H4B	107.9	C6B—C7B—H7C	109.0
C6A—C5A—C4A	119.5 (3)	C8B—C7B—H7C	109.0
C6A—C5A—C10A	123.6 (2)	C6B—C7B—H7D	109.0
C4A—C5A—C10A	116.9 (3)	C8B—C7B—H7D	109.0
C5A—C6A—C7A	124.5 (3)	H7C—C7B—H7D	107.8
C5A—C6A—H6A	117.8	C7B—C8B—C14B	110.1 (2)
C7A—C6A—H6A	117.8	C7B—C8B—C9B	109.4 (2)
C6A—C7A—C8A	112.6 (3)	C14B—C8B—C9B	109.5 (2)
C6A—C7A—H7A	109.1	C7B—C8B—H8B	109.3
C8A—C7A—H7A	109.1	C14B—C8B—H8B	109.3
C6A—C7A—H7B	109.1	C9B—C8B—H8B	109.3
C8A—C7A—H7B	109.1	C8B—C9B—C11B	112.2 (2)
H7A—C7A—H7B	107.8	C8B—C9B—C10B	112.1 (2)
C14A—C8A—C7A	110.3 (2)	C11B—C9B—C10B	113.1 (3)
C14A—C8A—C9A	110.1 (2)	C8B—C9B—H9B	106.3
C7A—C8A—C9A	109.6 (2)	C11B—C9B—H9B	106.3
C14A—C8A—H8A	109.0	C10B—C9B—H9B	106.3
C7A—C8A—H8A	109.0	C19B—C10B—C5B	108.8 (2)
C9A—C8A—H8A	109.0	C19B—C10B—C1B	109.7 (3)
C8A—C9A—C11A	111.9 (2)	C5B—C10B—C1B	110.1 (3)
C8A—C9A—C10A	111.25 (19)	C19B—C10B—C9B	111.5 (2)
C11A—C9A—C10A	113.0 (2)	C5B—C10B—C9B	108.7 (3)
C8A—C9A—H9A	106.8	C1B—C10B—C9B	108.0 (2)
C11A—C9A—H9A	106.8	C9B—C11B—C12B	114.0 (3)
C10A—C9A—H9A	106.8	C9B—C11B—H11C	108.8
C5A—C10A—C19A	109.1 (2)	C12B—C11B—H11C	108.8
C5A—C10A—C1A	108.7 (2)	C9B—C11B—H11D	108.8
C19A—C10A—C1A	108.9 (3)	C12B—C11B—H11D	108.8
C5A—C10A—C9A	109.6 (2)	H11C—C11B—H11D	107.6
C19A—C10A—C9A	111.5 (2)	C13B—C12B—C11B	111.1 (2)
C1A—C10A—C9A	108.9 (2)	C13B—C12B—H12C	109.4
C12A—C11A—C9A	114.0 (2)	C11B—C12B—H12C	109.4
C12A—C11A—H11A	108.7	C13B—C12B—H12D	109.4
C9A—C11A—H11A	108.7	C11B—C12B—H12D	109.4
C12A—C11A—H11B	108.7	H12C—C12B—H12D	108.0
C9A—C11A—H11B	108.7	C12B—C13B—C18B	110.3 (3)
H11A—C11A—H11B	107.6	C12B—C13B—C14B	107.4 (2)
C13A—C12A—C11A	111.8 (2)	C18B—C13B—C14B	112.8 (2)
C13A—C12A—H12A	109.3	C12B—C13B—C17B	116.9 (2)
C11A—C12A—H12A	109.3	C18B—C13B—C17B	110.2 (2)
C13A—C12A—H12B	109.3	C14B—C13B—C17B	98.9 (2)
C11A—C12A—H12B	109.3	C8B—C14B—C15B	118.1 (2)
H12A—C12A—H12B	107.9	C8B—C14B—C13B	115.6 (2)
C12A—C13A—C14A	106.1 (2)	C15B—C14B—C13B	104.7 (2)
C12A—C13A—C18A	110.8 (2)	C8B—C14B—H14B	105.8
C14A—C13A—C18A	112.7 (2)	C15B—C14B—H14B	105.8
C12A—C13A—C17A	116.9 (2)	C13B—C14B—H14B	105.8
C14A—C13A—C17A	99.9 (2)	C14B—C15B—C16B	103.7 (2)
C18A—C13A—C17A	109.9 (2)	C14B—C15B—H15C	111.0
C8A—C14A—C15A	117.6 (2)	C16B—C15B—H15C	111.0
C8A—C14A—C13A	114.5 (2)	C14B—C15B—H15D	111.0
C15A—C14A—C13A	104.9 (2)	C16B—C15B—H15D	111.0
C8A—C14A—H14A	106.4	H15C—C15B—H15D	109.0
C15A—C14A—H14A	106.4	C15B—C16B—C17B	106.7 (2)
C13A—C14A—H14A	106.4	C15B—C16B—H16C	110.4
C14A—C15A—C16A	103.1 (2)	C17B—C16B—H16C	110.4
C14A—C15A—H15A	111.2	C15B—C16B—H16D	110.4
C16A—C15A—H15A	111.2	C17B—C16B—H16D	110.4
C14A—C15A—H15B	111.2	H16C—C16B—H16D	108.6
C16A—C15A—H15B	111.2	C20Y—C17B—C16B	101.0 (4)
H15A—C15A—H15B	109.1	C20Y—C17B—C13B	120.0 (5)
C15A—C16A—C17A	108.1 (2)	C16B—C17B—C13B	103.1 (2)
C15A—C16A—H16A	110.1	C16B—C17B—C20B	122.8 (3)
C17A—C16A—H16A	110.1	C13B—C17B—C20B	117.5 (3)
C15A—C16A—H16B	110.1	C20Y—C17B—H17B	122.3
C17A—C16A—H16B	110.1	C16B—C17B—H17B	103.7
H16A—C16A—H16B	108.4	C13B—C17B—H17B	103.7
C20A—C17A—C16A	111.6 (2)	C20B—C17B—H17B	103.7
C20A—C17A—C13A	119.8 (3)	C13B—C18B—H18D	109.5
C16A—C17A—C13A	103.1 (2)	C13B—C18B—H18E	109.5
C20A—C17A—H17A	107.2	H18D—C18B—H18E	109.5
C16A—C17A—H17A	107.2	C13B—C18B—H18F	109.5
C13A—C17A—H17A	107.2	H18D—C18B—H18F	109.5
C13A—C18A—H18A	109.5	H18E—C18B—H18F	109.5
C13A—C18A—H18B	109.5	C10B—C19B—H19D	109.5
H18A—C18A—H18B	109.5	C10B—C19B—H19E	109.5
C13A—C18A—H18C	109.5	H19D—C19B—H19E	109.5
H18A—C18A—H18C	109.5	C10B—C19B—H19F	109.5
H18B—C18A—H18C	109.5	H19D—C19B—H19F	109.5
C10A—C19A—H19A	109.5	H19E—C19B—H19F	109.5
C10A—C19A—H19B	109.5	C22B—C20B—C21B	109.2 (6)
H19A—C19A—H19B	109.5	C22B—C20B—C17B	109.6 (6)
C10A—C19A—H19C	109.5	C21B—C20B—C17B	113.0 (4)
H19A—C19A—H19C	109.5	C22B—C20B—H20B	108.3
H19B—C19A—H19C	109.5	C21B—C20B—H20B	108.3
C21A—C20A—C17A	113.2 (3)	C17B—C20B—H20B	108.3
C21A—C20A—C22A	109.5 (3)	C20B—C22B—C23B	116.3 (9)
C17A—C20A—C22A	109.2 (3)	C20B—C22B—H22C	108.2
C21A—C20A—H20A	108.3	C23B—C22B—H22C	108.2
C17A—C20A—H20A	108.3	C20B—C22B—H22D	108.2
C22A—C20A—H20A	108.3	C23B—C22B—H22D	108.2
C20A—C21A—H21A	109.5	H22C—C22B—H22D	107.4
C20A—C21A—H21B	109.5	C24B—C23B—C22B	113.1 (8)
H21A—C21A—H21B	109.5	C24B—C23B—H23C	109.0
C20A—C21A—H21C	109.5	C22B—C23B—H23C	109.0
H21A—C21A—H21C	109.5	C24B—C23B—H23D	109.0
H21B—C21A—H21C	109.5	C22B—C23B—H23D	109.0
C23A—C22A—C20A	116.4 (3)	H23C—C23B—H23D	107.8
C23A—C22A—H22A	108.2	C23B—C24B—C25B	114.9 (9)
C20A—C22A—H22A	108.2	C23B—C24B—H24C	108.5
C23A—C22A—H22B	108.2	C25B—C24B—H24C	108.5
C20A—C22A—H22B	108.2	C23B—C24B—H24D	108.5
H22A—C22A—H22B	107.4	C25B—C24B—H24D	108.5
C24A—C23A—C22A	113.2 (4)	H24C—C24B—H24D	107.5
C24A—C23A—H23A	108.9	C26B—C25B—C27B	110.5 (7)
C22A—C23A—H23A	108.9	C26B—C25B—C24B	111.2 (9)
C24A—C23A—H23B	108.9	C27B—C25B—C24B	111.2 (8)
C22A—C23A—H23B	108.9	C26B—C25B—H25B	107.9
H23A—C23A—H23B	107.8	C27B—C25B—H25B	107.9
C25A—C24A—C23A	118.0 (4)	C24B—C25B—H25B	107.9
C25A—C24A—H24A	107.8	C21Y—C20Y—C22Y	109.2 (11)
C23A—C24A—H24A	107.8	C21Y—C20Y—C17B	105.4 (7)
C25A—C24A—H24B	107.8	C22Y—C20Y—C17B	111.6 (9)
C23A—C24A—H24B	107.8	C21Y—C20Y—H20C	110.2
H24A—C24A—H24B	107.2	C22Y—C20Y—H20C	110.2
C27A—C25A—C24A	108.4 (7)	C17B—C20Y—H20C	110.2
C27A—C25A—C26A	106.8 (5)	C20Y—C21Y—H21G	109.5
C24A—C25A—C26A	111.4 (6)	C20Y—C21Y—H21H	109.5
C27A—C25A—H25A	110.1	H21G—C21Y—H21H	109.5
C24A—C25A—H25A	110.1	C20Y—C21Y—H21I	109.5
C26A—C25A—H25A	110.1	H21G—C21Y—H21I	109.5
C25A—C26A—H26A	109.5	H21H—C21Y—H21I	109.5
C25A—C26A—H26B	109.5	C23Y—C22Y—C20Y	113.1 (13)
H26A—C26A—H26B	109.5	C23Y—C22Y—H22E	109.0
C25A—C26A—H26C	109.5	C20Y—C22Y—H22E	109.0
H26A—C26A—H26C	109.5	C23Y—C22Y—H22F	109.0
H26B—C26A—H26C	109.5	C20Y—C22Y—H22F	109.0
C25A—C27A—H27A	109.5	H22E—C22Y—H22F	107.8
C25A—C27A—H27B	109.5	C24Y—C23Y—C22Y	112.6 (11)
H27A—C27A—H27B	109.5	C24Y—C23Y—H23E	109.1
C25A—C27A—H27C	109.5	C22Y—C23Y—H23E	109.1
H27A—C27A—H27C	109.5	C24Y—C23Y—H23F	109.1
H27B—C27A—H27C	109.5	C22Y—C23Y—H23F	109.1
C28A—O3A—C3A	122.4 (4)	H23E—C23Y—H23F	107.8
C28X—O3A—C3A	105.2 (6)	C23Y—C24Y—C25Y	113.5 (15)
O28A—C28A—O3A	120.6 (6)	C23Y—C24Y—H24E	108.9
O28A—C28A—O1A	130.4 (7)	C25Y—C24Y—H24E	108.9
O3A—C28A—O1A	109.0 (6)	C23Y—C24Y—H24F	108.9
C30A—C29A—O1A	112.8 (8)	C25Y—C24Y—H24F	108.9
C30A—C29A—H29A	109.0	H24E—C24Y—H24F	107.7
O1A—C29A—H29A	109.0	C26Y—C25Y—C27Y	110.6 (14)
C30A—C29A—H29B	109.0	C26Y—C25Y—C24Y	113.4 (14)
O1A—C29A—H29B	109.0	C27Y—C25Y—C24Y	111.6 (17)
H29A—C29A—H29B	107.8	C26Y—C25Y—H25C	107.0
C29A—C30A—C31A	112.0 (13)	C27Y—C25Y—H25C	107.0
C29A—C30A—C32A	112.6 (11)	C24Y—C25Y—H25C	107.0
C31A—C30A—C32A	112.4 (13)	C25Y—C26Y—H26G	109.5
C29A—C30A—H30A	106.4	C25Y—C26Y—H26H	109.5
C31A—C30A—H30A	106.4	H26G—C26Y—H26H	109.5
C32A—C30A—H30A	106.4	C25Y—C26Y—H26I	109.5
C28A—O1A—C29A	112.6 (6)	H26G—C26Y—H26I	109.5
O28X—C28X—O1X	124.0 (11)	H26H—C26Y—H26I	109.5
O28X—C28X—O3A	132.4 (10)	C25Y—C27Y—H27G	109.5
O1X—C28X—O3A	103.5 (10)	C25Y—C27Y—H27H	109.5
C30X—C29X—O1X	103.6 (12)	H27G—C27Y—H27H	109.5
C30X—C29X—H29C	111.0	C25Y—C27Y—H27I	109.5
O1X—C29X—H29C	111.0	H27G—C27Y—H27I	109.5
C30X—C29X—H29D	111.0	H27H—C27Y—H27I	109.5
O1X—C29X—H29D	111.0	O28B—C28B—O1B	128.2 (6)
H29C—C29X—H29D	109.0	O28B—C28B—O3B	127.3 (4)
C29X—C30X—C32X	108.8 (13)	O1B—C28B—O3B	104.4 (6)
C29X—C30X—C31X	106.0 (16)	O1B—C29B—C30B	106.8 (7)
C32X—C30X—C31X	104.6 (16)	O1B—C29B—H29E	110.4
C29X—C30X—H30B	112.3	C30B—C29B—H29E	110.4
C32X—C30X—H30B	112.3	O1B—C29B—H29F	110.4
C31X—C30X—H30B	112.3	C30B—C29B—H29F	110.4
C30X—C31X—H31D	109.5	H29E—C29B—H29F	108.6
C30X—C31X—H31E	109.5	C32B—C30B—C29B	113.3 (6)
H31D—C31X—H31E	109.5	C32B—C30B—C31B	114.1 (6)
C30X—C31X—H31F	109.5	C29B—C30B—C31B	104.7 (8)
H31D—C31X—H31F	109.5	C32B—C30B—H30C	108.2
H31E—C31X—H31F	109.5	C29B—C30B—H30C	108.2
C30X—C32X—H32D	109.5	C31B—C30B—H30C	108.2
C30X—C32X—H32E	109.5	C30B—C31B—H31G	109.5
H32D—C32X—H32E	109.5	C30B—C31B—H31H	109.5
C30X—C32X—H32F	109.5	H31G—C31B—H31H	109.5
H32D—C32X—H32F	109.5	C30B—C31B—H31I	109.5
H32E—C32X—H32F	109.5	H31G—C31B—H31I	109.5
C28X—O1X—C29X	111.3 (11)	H31H—C31B—H31I	109.5
C2B—C1B—C10B	113.9 (2)	C30B—C32B—H32G	109.5
C2B—C1B—H1C	108.8	C30B—C32B—H32H	109.5
C10B—C1B—H1C	108.8	H32G—C32B—H32H	109.5
C2B—C1B—H1D	108.8	C30B—C32B—H32I	109.5
C10B—C1B—H1D	108.8	H32G—C32B—H32I	109.5
H1C—C1B—H1D	107.7	H32H—C32B—H32I	109.5
C3B—C2B—C1B	108.7 (3)	C28B—O1B—C29B	113.9 (5)
C3B—C2B—H2C	109.9	C28B—O3B—C3B	116.1 (4)
C10A—C1A—C2A—C3A	−58.6 (4)	C2B—C3B—C4B—C5B	−57.2 (4)
C1A—C2A—C3A—O3A	176.1 (3)	O3B—C3B—C4B—C5B	−176.4 (4)
C1A—C2A—C3A—C4A	58.8 (4)	C3B—C4B—C5B—C6B	−132.9 (4)
O3A—C3A—C4A—C5A	−174.2 (3)	C3B—C4B—C5B—C10B	47.9 (4)
C2A—C3A—C4A—C5A	−53.9 (4)	C4B—C5B—C6B—C7B	−178.5 (3)
C3A—C4A—C5A—C6A	−130.7 (3)	C10B—C5B—C6B—C7B	0.7 (5)
C3A—C4A—C5A—C10A	49.4 (4)	C5B—C6B—C7B—C8B	9.8 (5)
C4A—C5A—C6A—C7A	−177.1 (3)	C6B—C7B—C8B—C14B	−159.9 (2)
C10A—C5A—C6A—C7A	2.7 (5)	C6B—C7B—C8B—C9B	−39.6 (3)
C5A—C6A—C7A—C8A	12.5 (4)	C7B—C8B—C9B—C11B	−169.7 (2)
C6A—C7A—C8A—C14A	−165.3 (2)	C14B—C8B—C9B—C11B	−49.0 (3)
C6A—C7A—C8A—C9A	−44.0 (3)	C7B—C8B—C9B—C10B	61.8 (3)
C14A—C8A—C9A—C11A	−48.6 (3)	C14B—C8B—C9B—C10B	−177.5 (3)
C7A—C8A—C9A—C11A	−170.0 (2)	C6B—C5B—C10B—C19B	−102.4 (3)
C14A—C8A—C9A—C10A	−176.0 (2)	C4B—C5B—C10B—C19B	76.9 (3)
C7A—C8A—C9A—C10A	62.6 (3)	C6B—C5B—C10B—C1B	137.3 (3)
C6A—C5A—C10A—C19A	−108.0 (3)	C4B—C5B—C10B—C1B	−43.4 (3)
C4A—C5A—C10A—C19A	71.9 (3)	C6B—C5B—C10B—C9B	19.2 (4)
C6A—C5A—C10A—C1A	133.4 (3)	C4B—C5B—C10B—C9B	−161.5 (2)
C4A—C5A—C10A—C1A	−46.8 (3)	C2B—C1B—C10B—C19B	−72.4 (5)
C6A—C5A—C10A—C9A	14.4 (4)	C2B—C1B—C10B—C5B	47.3 (5)
C4A—C5A—C10A—C9A	−165.7 (2)	C2B—C1B—C10B—C9B	165.8 (4)
C2A—C1A—C10A—C5A	50.8 (4)	C8B—C9B—C10B—C19B	69.7 (3)
C2A—C1A—C10A—C19A	−68.0 (3)	C11B—C9B—C10B—C19B	−58.3 (3)
C2A—C1A—C10A—C9A	170.2 (3)	C8B—C9B—C10B—C5B	−50.2 (3)
C8A—C9A—C10A—C5A	−46.4 (3)	C11B—C9B—C10B—C5B	−178.2 (2)
C11A—C9A—C10A—C5A	−173.3 (2)	C8B—C9B—C10B—C1B	−169.7 (3)
C8A—C9A—C10A—C19A	74.5 (3)	C11B—C9B—C10B—C1B	62.3 (4)
C11A—C9A—C10A—C19A	−52.3 (3)	C8B—C9B—C11B—C12B	50.8 (4)
C8A—C9A—C10A—C1A	−165.2 (3)	C10B—C9B—C11B—C12B	178.7 (3)
C11A—C9A—C10A—C1A	67.9 (3)	C9B—C11B—C12B—C13B	−54.7 (4)
C8A—C9A—C11A—C12A	48.2 (3)	C11B—C12B—C13B—C18B	−67.6 (3)
C10A—C9A—C11A—C12A	174.7 (2)	C11B—C12B—C13B—C14B	55.6 (3)
C9A—C11A—C12A—C13A	−53.8 (4)	C11B—C12B—C13B—C17B	165.5 (3)
C11A—C12A—C13A—C14A	57.2 (3)	C7B—C8B—C14B—C15B	−58.9 (3)
C11A—C12A—C13A—C18A	−65.4 (3)	C9B—C8B—C14B—C15B	−179.2 (3)
C11A—C12A—C13A—C17A	167.5 (3)	C7B—C8B—C14B—C13B	176.1 (2)
C7A—C8A—C14A—C15A	−57.1 (3)	C9B—C8B—C14B—C13B	55.8 (3)
C9A—C8A—C14A—C15A	−178.1 (3)	C12B—C13B—C14B—C8B	−59.1 (3)
C7A—C8A—C14A—C13A	179.1 (2)	C18B—C13B—C14B—C8B	62.7 (3)
C9A—C8A—C14A—C13A	58.1 (3)	C17B—C13B—C14B—C8B	179.1 (2)
C12A—C13A—C14A—C8A	−61.6 (3)	C12B—C13B—C14B—C15B	169.2 (2)
C18A—C13A—C14A—C8A	59.9 (3)	C18B—C13B—C14B—C15B	−69.0 (3)
C17A—C13A—C14A—C8A	176.5 (2)	C17B—C13B—C14B—C15B	47.3 (3)
C12A—C13A—C14A—C15A	168.0 (2)	C8B—C14B—C15B—C16B	−163.6 (3)
C18A—C13A—C14A—C15A	−70.5 (3)	C13B—C14B—C15B—C16B	−33.3 (3)
C17A—C13A—C14A—C15A	46.1 (3)	C14B—C15B—C16B—C17B	5.5 (4)
C8A—C14A—C15A—C16A	−162.8 (3)	C15B—C16B—C17B—C20Y	148.2 (5)
C13A—C14A—C15A—C16A	−34.3 (3)	C15B—C16B—C17B—C13B	23.5 (3)
C14A—C15A—C16A—C17A	8.7 (4)	C15B—C16B—C17B—C20B	159.0 (4)
C15A—C16A—C17A—C20A	149.1 (3)	C12B—C13B—C17B—C20Y	91.6 (6)
C15A—C16A—C17A—C13A	19.3 (3)	C18B—C13B—C17B—C20Y	−35.3 (6)
C12A—C13A—C17A—C20A	82.5 (3)	C14B—C13B—C17B—C20Y	−153.7 (5)
C14A—C13A—C17A—C20A	−163.7 (3)	C12B—C13B—C17B—C16B	−157.3 (3)
C18A—C13A—C17A—C20A	−45.1 (3)	C18B—C13B—C17B—C16B	75.7 (3)
C12A—C13A—C17A—C16A	−152.9 (3)	C14B—C13B—C17B—C16B	−42.6 (3)
C14A—C13A—C17A—C16A	−39.1 (3)	C12B—C13B—C17B—C20B	64.3 (4)
C18A—C13A—C17A—C16A	79.6 (3)	C18B—C13B—C17B—C20B	−62.6 (4)
C16A—C17A—C20A—C21A	−175.8 (3)	C14B—C13B—C17B—C20B	179.1 (3)
C13A—C17A—C20A—C21A	−55.3 (4)	C20Y—C17B—C20B—C22B	57.5 (15)
C16A—C17A—C20A—C22A	61.9 (3)	C16B—C17B—C20B—C22B	30.6 (8)
C13A—C17A—C20A—C22A	−177.6 (3)	C13B—C17B—C20B—C22B	160.2 (7)
C21A—C20A—C22A—C23A	69.6 (4)	C20Y—C17B—C20B—C21B	179.5 (17)
C17A—C20A—C22A—C23A	−165.9 (3)	C16B—C17B—C20B—C21B	152.5 (5)
C20A—C22A—C23A—C24A	179.2 (3)	C13B—C17B—C20B—C21B	−77.8 (6)
C22A—C23A—C24A—C25A	176.3 (5)	C21B—C20B—C22B—C23B	54.3 (12)
C23A—C24A—C25A—C27A	69.8 (7)	C17B—C20B—C22B—C23B	178.5 (8)
C23A—C24A—C25A—C26A	−173.0 (5)	C20B—C22B—C23B—C24B	168.9 (10)
C2A—C3A—O3A—C28A	72.4 (7)	C22B—C23B—C24B—C25B	−178.6 (10)
C4A—C3A—O3A—C28A	−167.0 (7)	C23B—C24B—C25B—C26B	170.1 (9)
C2A—C3A—O3A—C28X	105.5 (12)	C23B—C24B—C25B—C27B	−66.4 (12)
C4A—C3A—O3A—C28X	−133.9 (12)	C16B—C17B—C20Y—C21Y	−172.6 (7)
C28X—O3A—C28A—O28A	−65.6 (18)	C13B—C17B—C20Y—C21Y	−60.4 (9)
C3A—O3A—C28A—O28A	2.5 (13)	C20B—C17B—C20Y—C21Y	30.2 (11)
C28X—O3A—C28A—O1A	114 (2)	C16B—C17B—C20Y—C22Y	68.9 (11)
C3A—O3A—C28A—O1A	−178.4 (6)	C13B—C17B—C20Y—C22Y	−178.8 (9)
O1A—C29A—C30A—C31A	176.9 (11)	C20B—C17B—C20Y—C22Y	−88.2 (18)
O1A—C29A—C30A—C32A	−55.3 (14)	C21Y—C20Y—C22Y—C23Y	70.0 (16)
O28A—C28A—O1A—C29A	1.0 (16)	C17B—C20Y—C22Y—C23Y	−173.8 (11)
O3A—C28A—O1A—C29A	−178.1 (8)	C20Y—C22Y—C23Y—C24Y	−173.3 (16)
C30A—C29A—O1A—C28A	103.8 (11)	C22Y—C23Y—C24Y—C25Y	173.3 (18)
C28A—O3A—C28X—O28X	128 (5)	C23Y—C24Y—C25Y—C26Y	167.1 (19)
C3A—O3A—C28X—O28X	2 (4)	C23Y—C24Y—C25Y—C27Y	−67 (2)
C28A—O3A—C28X—O1X	−47.4 (10)	O1B—C29B—C30B—C32B	−56.1 (10)
C3A—O3A—C28X—O1X	−173.2 (13)	O1B—C29B—C30B—C31B	178.9 (4)
O1X—C29X—C30X—C32X	70.6 (19)	O28B—C28B—O1B—C29B	−0.5 (7)
O1X—C29X—C30X—C31X	−177.4 (18)	O3B—C28B—O1B—C29B	175.9 (4)
O28X—C28X—O1X—C29X	1 (3)	C30B—C29B—O1B—C28B	−158.8 (4)
O3A—C28X—O1X—C29X	177.2 (16)	O28B—C28B—O3B—C3B	4.6 (7)
C30X—C29X—O1X—C28X	174.0 (17)	O1B—C28B—O3B—C3B	−171.9 (3)
C10B—C1B—C2B—C3B	−57.4 (5)	C2B—C3B—O3B—C28B	137.3 (4)
C1B—C2B—C3B—O3B	−178.1 (3)	C4B—C3B—O3B—C28B	−100.5 (4)
C1B—C2B—C3B—C4B	61.8 (4)