1-Isopropenyl-3a,5a,5b,8,8,11a-hexa­methylicosa­hydro-1H-cyclo­penta­[a]chrysen-9-yl 4-hydr­oxy-3-methoxy­cinnamate

The title compound, C₄₀H₅₈O₄, a lupane triterpene, was isolated from the hypocotyls of Ceriops tagal (Perr.) C. B. Robinson. There are two crystallographically independent mol­ecules in the asymmetric unit. In both mol­ecules, the cyclo­pentane ring adopts an envelope conformation. The mol­ecular structure is stabilized by O—H...O and C—H...O hydrogen bonds. C—H...O inter­molecular hydrogen bonds link the mol­ecules into chains along the a axis.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.010 Å
• R factor = 0.089
• wR factor = 0.264
• Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O4A    -   H4AA   ...          ?

Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.264
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.26
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.58
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.59 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.61 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C36A
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C36B
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C22A
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H15D   ..  H28E    ..       1.85 Ang.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H7AA   ..  H29F    ..       1.89 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         20
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1
              C40 H58 O4

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           25.00
           From the CIF: _reflns_number_total               6171
           Count of symmetry unique reflns         6171
           Completeness (_total/calc)            100.00%
           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

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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
   3 ALERT type 4 Improvement, methodology, query or suggestion

---

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

1-Isopropenyl-3a,5a,5 b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysen- 9-yl 4-hydroxy-3-methoxycinnamate

Crystal data

C40H58O4	F(000) = 1320
Mr = 602.86	Dx = 1.164 Mg m^−3
Monoclinic, P21	Melting point = 502–503 K
Hall symbol: P 2yb	Mo Kα radiation, λ = 0.71073 Å
a = 7.9738 (17) Å	Cell parameters from 17061 reflections
b = 36.351 (8) Å	θ = 1.7–25.0°
c = 11.875 (3) Å	µ = 0.07 mm^−1
β = 92.012 (3)°	T = 293 K
V = 3439.9 (14) Å^3	Block, colourless
Z = 4	0.56 × 0.29 × 0.20 mm

Data collection

Bruker SMART APEX CCD area-detector diffractometer	6145 independent reflections
Radiation source: fine-focus sealed tube	5155 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.044
Detector resolution: 8.33 pixels mm^-1	θmax = 25.0°, θmin = 1.7°
ω scans	h = −9→9
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −40→43
Tmin = 0.960, Tmax = 0.985	l = −12→14
17061 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.089	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.264	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.1917P)^2 + 1.227P] where P = (Fo^2 + 2Fc^2)/3
6145 reflections	(Δ/σ)max = 0.001
811 parameters	Δρmax = 0.60 e Å^−3
1 restraint	Δρmin = −0.32 e Å^−3

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

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

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

	x	y	z	Uiso*/Ueq
O1B	0.0674 (6)	0.28008 (12)	0.7036 (4)	0.0508 (11)
O2B	−0.1583 (7)	0.26499 (15)	0.5969 (5)	0.0675 (14)
O3B	−0.1539 (10)	0.47395 (18)	0.6101 (6)	0.089 (2)
O4B	−0.4778 (12)	0.4868 (2)	0.5779 (6)	0.106 (3)
H4BA	−0.3986	0.5011	0.5740	0.159*
C1B	0.1187 (8)	0.18013 (18)	0.7890 (6)	0.0443 (14)
H1BA	0.0786	0.1685	0.7195	0.053*
H1BB	0.0722	0.1666	0.8510	0.053*
C2B	0.0531 (9)	0.21922 (19)	0.7914 (7)	0.0526 (16)
H2BA	−0.0679	0.2190	0.7799	0.063*
H2BB	0.0792	0.2300	0.8647	0.063*
C3B	0.1303 (8)	0.24224 (16)	0.7012 (6)	0.0457 (14)
H3BA	0.0941	0.2317	0.6284	0.055*
C4B	0.3202 (8)	0.24367 (17)	0.7037 (5)	0.0446 (14)
C5B	0.3833 (8)	0.20272 (16)	0.7062 (5)	0.0380 (12)
H5BA	0.3413	0.1924	0.6344	0.046*
C6B	0.3094 (8)	0.17698 (16)	0.7972 (5)	0.0374 (12)
C7B	0.3613 (7)	0.13674 (15)	0.7640 (5)	0.0367 (12)
H7BA	0.3078	0.1327	0.6895	0.044*
C8B	0.5510 (7)	0.13025 (16)	0.7474 (5)	0.0379 (12)
C9B	0.6210 (8)	0.15972 (19)	0.6686 (6)	0.0501 (16)
H9BA	0.7424	0.1579	0.6698	0.060*
H9BB	0.5799	0.1550	0.5922	0.060*
C10B	0.5712 (8)	0.19882 (18)	0.7022 (6)	0.0466 (14)
H10C	0.6216	0.2046	0.7757	0.056*
H10D	0.6139	0.2162	0.6483	0.056*
C11B	0.2887 (8)	0.10674 (17)	0.8392 (6)	0.0457 (15)
H11A	0.1688	0.1105	0.8439	0.055*
H11B	0.3384	0.1090	0.9146	0.055*
C12B	0.3210 (8)	0.06720 (16)	0.7946 (6)	0.0444 (14)
H12A	0.2824	0.0493	0.8486	0.053*
H12B	0.2578	0.0635	0.7242	0.053*
C13B	0.5053 (7)	0.06128 (16)	0.7761 (5)	0.0370 (12)
H13A	0.5652	0.0654	0.8485	0.044*
C14B	0.5730 (8)	0.08996 (17)	0.6906 (5)	0.0415 (13)
C15B	0.7589 (8)	0.08280 (19)	0.6637 (6)	0.0499 (15)
H15A	0.7891	0.0985	0.6014	0.060*
H15B	0.8292	0.0896	0.7286	0.060*
C16B	0.7955 (9)	0.0426 (2)	0.6330 (7)	0.0545 (17)
H16A	0.9150	0.0394	0.6238	0.065*
H16B	0.7381	0.0365	0.5620	0.065*
C17B	0.7361 (8)	0.01639 (17)	0.7259 (6)	0.0470 (15)
C18B	0.5470 (8)	0.02212 (17)	0.7378 (5)	0.0421 (14)
H18A	0.4939	0.0188	0.6629	0.050*
C19B	0.4940 (8)	−0.01092 (17)	0.8108 (6)	0.0445 (14)
H19A	0.5201	−0.0049	0.8900	0.053*
C20B	0.6151 (10)	−0.0423 (2)	0.7751 (8)	0.0612 (19)
H20A	0.6744	−0.0524	0.8407	0.073*
H20D	0.5526	−0.0619	0.7374	0.073*
C21B	0.7383 (9)	−0.0249 (2)	0.6955 (8)	0.0605 (19)
H21A	0.7023	−0.0287	0.6175	0.073*
H21B	0.8498	−0.0352	0.7075	0.073*
C22B	0.3125 (8)	−0.02324 (17)	0.8009 (6)	0.0470 (15)
C23B	0.2311 (10)	−0.0328 (2)	0.8924 (7)	0.0600 (18)
H23C	0.1230	−0.0423	0.8853	0.072*
H23D	0.2824	−0.0299	0.9634	0.072*
C24B	0.2383 (10)	−0.0271 (2)	0.6857 (7)	0.0609 (19)
H24A	0.1280	−0.0375	0.6894	0.091*
H24B	0.3076	−0.0430	0.6424	0.091*
H24F	0.2310	−0.0034	0.6505	0.091*
C25B	0.3912 (10)	0.26715 (19)	0.8011 (8)	0.062 (2)
H25A	0.3570	0.2923	0.7902	0.093*
H25B	0.5115	0.2657	0.8032	0.093*
H25C	0.3496	0.2582	0.8708	0.093*
C26B	0.3738 (10)	0.2613 (2)	0.5928 (7)	0.0595 (18)
H26A	0.3098	0.2832	0.5787	0.089*
H26B	0.3541	0.2442	0.5319	0.089*
H26C	0.4911	0.2673	0.5985	0.089*
C27B	0.3661 (11)	0.1867 (2)	0.9204 (6)	0.0562 (18)
H27A	0.2982	0.2064	0.9473	0.084*
H27B	0.4816	0.1941	0.9223	0.084*
H27C	0.3535	0.1654	0.9675	0.084*
C28B	0.6572 (9)	0.1319 (2)	0.8580 (6)	0.0536 (16)
H28A	0.6563	0.1565	0.8872	0.080*
H28B	0.7705	0.1247	0.8438	0.080*
H28C	0.6111	0.1154	0.9119	0.080*
C29B	0.4749 (10)	0.0874 (2)	0.5777 (5)	0.0521 (16)
H29A	0.4962	0.0640	0.5434	0.078*
H29B	0.5099	0.1067	0.5288	0.078*
H29C	0.3570	0.0897	0.5900	0.078*
C30B	0.8411 (9)	0.0223 (2)	0.8330 (7)	0.0599 (18)
H30A	0.8183	0.0462	0.8629	0.090*
H30B	0.9579	0.0205	0.8168	0.090*
H30C	0.8138	0.0039	0.8873	0.090*
C31B	−0.0761 (8)	0.28741 (18)	0.6469 (6)	0.0460 (15)
C32B	−0.1152 (9)	0.32686 (19)	0.6510 (6)	0.0510 (16)
H32A	−0.0357	0.3429	0.6822	0.061*
C33B	−0.2582 (9)	0.3401 (2)	0.6122 (6)	0.0554 (17)
H33A	−0.3358	0.3227	0.5861	0.067*
C34B	−0.3145 (9)	0.3790 (2)	0.6037 (6)	0.0545 (17)
C35B	−0.4810 (12)	0.3863 (2)	0.5862 (7)	0.068 (2)
H35A	−0.5584	0.3672	0.5788	0.082*
C36B	−0.5340 (14)	0.4235 (4)	0.5794 (8)	0.089 (3)
H36B	−0.6470	0.4290	0.5669	0.106*
C37B	−0.4184 (16)	0.4516 (3)	0.5914 (6)	0.076 (3)
C38B	−0.2523 (13)	0.4443 (2)	0.6060 (6)	0.067 (2)
C39B	−0.1998 (11)	0.4077 (2)	0.6140 (6)	0.0562 (18)
H39A	−0.0865	0.4025	0.6263	0.067*
C40B	0.0214 (16)	0.4695 (3)	0.5954 (9)	0.089 (3)
H40A	0.0692	0.4926	0.5740	0.134*
H40B	0.0390	0.4516	0.5376	0.134*
H40C	0.0742	0.4613	0.6649	0.134*
O1A	1.3004 (7)	0.05753 (13)	0.2018 (4)	0.0561 (12)
O2A	1.5106 (7)	0.07228 (15)	0.0890 (5)	0.0625 (13)
O3A	1.5410 (13)	−0.13643 (15)	0.1202 (6)	0.096 (2)
O4A	1.8674 (14)	−0.1463 (2)	0.1059 (8)	0.119 (3)
H4AA	1.9605	−0.1464	0.0786	0.179*
C1A	1.2437 (8)	0.15721 (17)	0.2857 (6)	0.0470 (15)
H1AA	1.2720	0.1687	0.2151	0.056*
H1AB	1.2963	0.1715	0.3463	0.056*
C2A	1.3158 (9)	0.1184 (2)	0.2892 (7)	0.0538 (16)
H2AA	1.2965	0.1074	0.3620	0.065*
H2AB	1.4359	0.1194	0.2792	0.065*
C3A	1.2324 (9)	0.09484 (16)	0.1956 (5)	0.0447 (15)
H3AA	1.2611	0.1054	0.1228	0.054*
C4A	1.0452 (8)	0.09258 (17)	0.1992 (6)	0.0444 (14)
C5A	0.9731 (8)	0.13220 (16)	0.2052 (5)	0.0430 (14)
H5AA	1.0031	0.1434	0.1335	0.052*
C6A	1.0539 (8)	0.15861 (16)	0.2969 (5)	0.0414 (13)
C7A	0.9872 (8)	0.19874 (16)	0.2611 (5)	0.0386 (13)
H7AA	1.0295	0.2030	0.1857	0.046*
C8A	0.7953 (8)	0.20311 (17)	0.2480 (5)	0.0406 (13)
C9A	0.7220 (9)	0.1725 (2)	0.1697 (7)	0.0553 (18)
H9AA	0.6006	0.1730	0.1716	0.066*
H9AB	0.7530	0.1775	0.0929	0.066*
C10A	0.7837 (9)	0.13402 (19)	0.2032 (7)	0.0543 (17)
H10A	0.7441	0.1279	0.2772	0.065*
H10B	0.7380	0.1161	0.1499	0.065*
C11A	1.0646 (8)	0.22979 (19)	0.3358 (6)	0.0512 (16)
H11C	1.0269	0.2271	0.4121	0.061*
H11D	1.1859	0.2275	0.3379	0.061*
C12A	1.0150 (8)	0.26809 (17)	0.2911 (6)	0.0472 (15)
H12C	1.0563	0.2866	0.3439	0.057*
H12D	1.0679	0.2723	0.2199	0.057*
C13A	0.8275 (8)	0.27221 (16)	0.2743 (5)	0.0398 (13)
H13B	0.7774	0.2677	0.3472	0.048*
C14A	0.7570 (8)	0.24265 (18)	0.1904 (5)	0.0421 (14)
C15A	0.5661 (10)	0.2477 (2)	0.1697 (6)	0.0574 (18)
H15C	0.5286	0.2313	0.1096	0.069*
H15D	0.5097	0.2405	0.2373	0.069*
C16A	0.5125 (10)	0.2868 (2)	0.1384 (6)	0.0588 (18)
H16C	0.5564	0.2933	0.0658	0.071*
H16D	0.3911	0.2882	0.1322	0.071*
C17A	0.5775 (9)	0.3140 (2)	0.2272 (6)	0.0531 (16)
C18A	0.7700 (8)	0.31095 (18)	0.2342 (5)	0.0454 (14)
H18B	0.8110	0.3147	0.1582	0.054*
C19A	0.8248 (10)	0.34466 (19)	0.3068 (6)	0.0540 (17)
H19D	0.8167	0.3380	0.3864	0.065*
C20A	0.6893 (11)	0.3741 (2)	0.2777 (8)	0.066 (2)
H20B	0.6395	0.3831	0.3458	0.080*
H20C	0.7383	0.3947	0.2388	0.080*
C21A	0.5562 (11)	0.3549 (2)	0.2013 (7)	0.064 (2)
H21C	0.4443	0.3631	0.2185	0.077*
H21D	0.5754	0.3598	0.1225	0.077*
C22A	0.9978 (10)	0.36030 (19)	0.2894 (7)	0.0601 (19)
C23A	1.0987 (12)	0.3702 (3)	0.3786 (10)	0.083 (3)
H23A	1.2018	0.3813	0.3667	0.100*
H23B	1.0648	0.3660	0.4516	0.100*
C24A	1.0480 (13)	0.3666 (4)	0.1737 (10)	0.094 (3)
H24C	1.1441	0.3826	0.1743	0.142*
H24D	0.9571	0.3779	0.1313	0.142*
H24E	1.0759	0.3436	0.1396	0.142*
C25A	0.9879 (11)	0.0674 (2)	0.2944 (10)	0.076 (3)
H25D	1.0329	0.0764	0.3653	0.115*
H25E	1.0274	0.0429	0.2821	0.115*
H25F	0.8675	0.0674	0.2954	0.115*
C26A	0.9829 (11)	0.0744 (2)	0.0869 (8)	0.068 (2)
H26D	1.0380	0.0512	0.0782	0.102*
H26E	1.0083	0.0902	0.0250	0.102*
H26F	0.8638	0.0706	0.0883	0.102*
C27A	1.0147 (11)	0.1487 (2)	0.4188 (6)	0.0590 (18)
H27D	1.0743	0.1267	0.4405	0.089*
H27E	0.8963	0.1447	0.4243	0.089*
H27F	1.0490	0.1685	0.4678	0.089*
C28A	0.7060 (9)	0.2010 (2)	0.3611 (6)	0.0539 (16)
H28D	0.7017	0.1758	0.3855	0.081*
H28E	0.5939	0.2104	0.3513	0.081*
H28F	0.7667	0.2154	0.4166	0.081*
C29A	0.8390 (11)	0.2456 (2)	0.0743 (6)	0.064 (2)
H29D	0.8268	0.2703	0.0463	0.096*
H29E	0.7850	0.2288	0.0223	0.096*
H29F	0.9561	0.2396	0.0825	0.096*
C30A	0.4915 (9)	0.3061 (2)	0.3375 (7)	0.0578 (18)
H30D	0.3723	0.3088	0.3261	0.087*
H30E	0.5311	0.3232	0.3941	0.087*
H30F	0.5169	0.2815	0.3616	0.087*
C31A	1.4362 (9)	0.04991 (19)	0.1455 (6)	0.0505 (16)
C32A	1.4804 (10)	0.0104 (2)	0.1507 (6)	0.0555 (17)
H32B	1.4032	−0.0062	0.1783	0.067*
C33A	1.6243 (11)	−0.0018 (2)	0.1176 (6)	0.0581 (18)
H33B	1.6986	0.0158	0.0925	0.070*
C34A	1.6839 (11)	−0.0403 (2)	0.1152 (6)	0.0602 (19)
C35A	1.8536 (13)	−0.0466 (3)	0.1044 (8)	0.077 (2)
H35B	1.9263	−0.0267	0.1001	0.092*
C36A	1.9171 (16)	−0.0819 (4)	0.1000 (9)	0.100 (4)
H36A	2.0311	−0.0859	0.0911	0.120*
C37A	1.8084 (16)	−0.1108 (3)	0.1090 (7)	0.084 (3)
C38A	1.6358 (14)	−0.1049 (2)	0.1167 (7)	0.074 (2)
C39A	1.5748 (13)	−0.0698 (2)	0.1215 (7)	0.069 (2)
H39B	1.4605	−0.0657	0.1288	0.083*
C40A	1.365 (2)	−0.1336 (3)	0.1134 (10)	0.100 (4)
H40D	1.3166	−0.1573	0.1263	0.151*
H40E	1.3303	−0.1250	0.0399	0.151*
H40F	1.3287	−0.1166	0.1693	0.151*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1B	0.062 (3)	0.029 (2)	0.060 (3)	0.0021 (19)	−0.013 (2)	−0.0015 (19)
O2B	0.063 (3)	0.043 (3)	0.095 (4)	−0.001 (2)	−0.018 (3)	−0.003 (3)
O3B	0.128 (6)	0.054 (4)	0.087 (4)	0.024 (4)	0.017 (4)	0.005 (3)
O4B	0.169 (7)	0.073 (5)	0.076 (4)	0.068 (5)	0.009 (5)	0.015 (4)
C1B	0.046 (4)	0.036 (3)	0.052 (3)	−0.006 (3)	0.010 (3)	−0.001 (3)
C2B	0.049 (4)	0.045 (4)	0.064 (4)	0.006 (3)	0.004 (3)	0.004 (3)
C3B	0.053 (4)	0.023 (3)	0.060 (4)	0.003 (3)	−0.007 (3)	0.000 (3)
C4B	0.054 (4)	0.029 (3)	0.050 (3)	−0.002 (3)	−0.008 (3)	0.005 (3)
C5B	0.051 (3)	0.028 (3)	0.035 (3)	−0.005 (2)	−0.001 (2)	0.007 (2)
C6B	0.050 (3)	0.028 (3)	0.034 (3)	−0.006 (2)	0.003 (2)	0.001 (2)
C7B	0.045 (3)	0.028 (3)	0.037 (3)	−0.005 (2)	0.002 (2)	0.006 (2)
C8B	0.036 (3)	0.027 (3)	0.051 (3)	−0.002 (2)	0.000 (2)	0.004 (2)
C9B	0.038 (3)	0.046 (4)	0.067 (4)	0.000 (3)	0.012 (3)	0.008 (3)
C10B	0.048 (4)	0.039 (3)	0.053 (3)	−0.009 (3)	0.004 (3)	0.008 (3)
C11B	0.046 (3)	0.032 (3)	0.061 (4)	0.002 (3)	0.020 (3)	0.009 (3)
C12B	0.047 (3)	0.028 (3)	0.059 (4)	−0.001 (2)	0.006 (3)	0.010 (3)
C13B	0.041 (3)	0.028 (3)	0.042 (3)	0.001 (2)	0.000 (2)	0.001 (2)
C14B	0.045 (3)	0.037 (3)	0.042 (3)	0.000 (3)	−0.001 (2)	0.003 (3)
C15B	0.049 (4)	0.043 (4)	0.058 (4)	0.000 (3)	0.010 (3)	0.007 (3)
C16B	0.042 (4)	0.056 (4)	0.067 (4)	0.008 (3)	0.018 (3)	−0.009 (3)
C17B	0.051 (4)	0.033 (3)	0.057 (4)	0.003 (3)	0.003 (3)	0.000 (3)
C18B	0.044 (3)	0.036 (3)	0.046 (3)	0.001 (3)	−0.003 (3)	0.002 (3)
C19B	0.051 (4)	0.033 (3)	0.049 (3)	0.005 (3)	−0.003 (3)	0.001 (3)
C20B	0.055 (4)	0.036 (4)	0.092 (5)	0.006 (3)	0.000 (4)	−0.004 (4)
C21B	0.048 (4)	0.050 (4)	0.084 (5)	0.012 (3)	0.006 (3)	−0.017 (4)
C22B	0.042 (3)	0.036 (3)	0.063 (4)	0.009 (3)	0.002 (3)	0.001 (3)
C23B	0.058 (4)	0.048 (4)	0.075 (5)	−0.001 (3)	0.005 (4)	0.008 (4)
C24B	0.056 (4)	0.057 (4)	0.069 (4)	−0.015 (3)	−0.005 (3)	−0.001 (4)
C25B	0.067 (5)	0.031 (3)	0.087 (5)	−0.010 (3)	−0.016 (4)	−0.009 (3)
C26B	0.062 (5)	0.049 (4)	0.068 (4)	−0.003 (3)	0.004 (3)	0.020 (4)
C27B	0.077 (5)	0.048 (4)	0.043 (3)	0.007 (3)	−0.004 (3)	−0.001 (3)
C28B	0.054 (4)	0.042 (4)	0.064 (4)	0.000 (3)	−0.009 (3)	−0.004 (3)
C29B	0.069 (4)	0.047 (4)	0.040 (3)	0.005 (3)	−0.004 (3)	0.000 (3)
C30B	0.046 (4)	0.051 (4)	0.081 (5)	0.007 (3)	−0.009 (3)	−0.001 (4)
C31B	0.047 (4)	0.033 (3)	0.057 (4)	0.001 (3)	−0.002 (3)	−0.004 (3)
C32B	0.045 (4)	0.040 (4)	0.068 (4)	0.004 (3)	−0.004 (3)	0.000 (3)
C33B	0.060 (4)	0.050 (4)	0.056 (4)	0.003 (3)	−0.004 (3)	0.001 (3)
C34B	0.060 (4)	0.055 (4)	0.049 (3)	0.014 (3)	0.002 (3)	0.005 (3)
C35B	0.081 (6)	0.068 (5)	0.055 (4)	0.021 (4)	0.000 (4)	0.012 (4)
C36B	0.086 (7)	0.115 (9)	0.066 (5)	0.057 (7)	0.002 (5)	0.015 (5)
C37B	0.128 (9)	0.057 (5)	0.045 (4)	0.043 (6)	0.012 (4)	0.008 (4)
C38B	0.110 (7)	0.047 (5)	0.045 (4)	0.023 (4)	0.009 (4)	0.000 (3)
C39B	0.072 (5)	0.053 (4)	0.044 (3)	0.020 (4)	0.002 (3)	0.008 (3)
C40B	0.131 (9)	0.055 (5)	0.082 (6)	0.003 (5)	0.015 (6)	0.004 (4)
O1A	0.069 (3)	0.035 (2)	0.065 (3)	0.004 (2)	0.014 (2)	0.003 (2)
O2A	0.061 (3)	0.053 (3)	0.074 (3)	−0.003 (2)	0.011 (2)	0.005 (3)
O3A	0.171 (8)	0.028 (3)	0.090 (5)	0.013 (4)	0.025 (5)	0.002 (3)
O4A	0.182 (9)	0.074 (5)	0.103 (6)	0.059 (5)	0.026 (6)	0.014 (4)
C1A	0.054 (4)	0.030 (3)	0.057 (4)	−0.006 (3)	−0.010 (3)	−0.002 (3)
C2A	0.045 (4)	0.048 (4)	0.068 (4)	0.002 (3)	−0.004 (3)	−0.007 (3)
C3A	0.072 (4)	0.022 (3)	0.041 (3)	0.001 (3)	0.004 (3)	0.001 (2)
C4A	0.052 (4)	0.030 (3)	0.052 (3)	−0.002 (3)	0.003 (3)	0.002 (3)
C5A	0.048 (4)	0.031 (3)	0.050 (3)	−0.007 (2)	0.002 (3)	−0.007 (3)
C6A	0.050 (4)	0.030 (3)	0.043 (3)	−0.007 (2)	−0.002 (3)	−0.004 (2)
C7A	0.055 (4)	0.029 (3)	0.032 (3)	−0.010 (3)	0.006 (2)	−0.008 (2)
C8A	0.053 (4)	0.037 (3)	0.032 (3)	−0.009 (3)	0.000 (2)	−0.005 (2)
C9A	0.041 (4)	0.049 (4)	0.075 (5)	−0.002 (3)	−0.012 (3)	−0.012 (3)
C10A	0.056 (4)	0.037 (4)	0.070 (4)	−0.012 (3)	−0.002 (3)	−0.015 (3)
C11A	0.043 (4)	0.045 (4)	0.066 (4)	−0.003 (3)	−0.011 (3)	−0.021 (3)
C12A	0.050 (4)	0.034 (3)	0.058 (4)	−0.003 (3)	0.004 (3)	−0.011 (3)
C13A	0.053 (4)	0.034 (3)	0.033 (3)	−0.007 (3)	0.001 (2)	−0.004 (2)
C14A	0.049 (3)	0.044 (3)	0.033 (3)	−0.002 (3)	−0.001 (2)	−0.010 (2)
C15A	0.066 (5)	0.052 (4)	0.053 (4)	0.003 (3)	−0.009 (3)	−0.012 (3)
C16A	0.055 (4)	0.067 (5)	0.054 (4)	0.014 (3)	−0.008 (3)	0.000 (3)
C17A	0.064 (4)	0.055 (4)	0.040 (3)	0.011 (3)	−0.001 (3)	0.010 (3)
C18A	0.058 (4)	0.041 (4)	0.038 (3)	0.002 (3)	0.008 (3)	0.008 (3)
C19A	0.065 (5)	0.039 (4)	0.059 (4)	0.002 (3)	0.013 (3)	0.001 (3)
C20A	0.076 (5)	0.045 (4)	0.078 (5)	0.004 (4)	0.012 (4)	0.000 (4)
C21A	0.072 (5)	0.058 (5)	0.062 (4)	0.017 (4)	0.000 (4)	0.009 (4)
C22A	0.065 (5)	0.034 (3)	0.082 (5)	0.000 (3)	0.012 (4)	0.001 (3)
C23A	0.075 (6)	0.072 (6)	0.103 (7)	−0.013 (5)	0.010 (5)	−0.033 (5)
C24A	0.075 (6)	0.115 (9)	0.094 (7)	−0.024 (6)	0.018 (5)	0.024 (6)
C25A	0.071 (5)	0.044 (4)	0.116 (7)	−0.004 (4)	0.026 (5)	0.016 (4)
C26A	0.073 (5)	0.046 (4)	0.084 (5)	−0.008 (4)	−0.005 (4)	−0.028 (4)
C27A	0.086 (5)	0.042 (4)	0.049 (4)	0.002 (3)	0.004 (3)	0.009 (3)
C28A	0.055 (4)	0.045 (4)	0.062 (4)	−0.001 (3)	0.014 (3)	−0.005 (3)
C29A	0.086 (6)	0.064 (5)	0.043 (4)	0.012 (4)	0.008 (3)	0.009 (3)
C30A	0.045 (4)	0.062 (5)	0.067 (4)	0.004 (3)	0.008 (3)	0.001 (4)
C31A	0.053 (4)	0.040 (4)	0.059 (4)	−0.001 (3)	0.002 (3)	−0.003 (3)
C32A	0.073 (5)	0.041 (4)	0.053 (4)	0.005 (3)	0.004 (3)	−0.001 (3)
C33A	0.077 (5)	0.049 (4)	0.048 (4)	0.004 (4)	−0.001 (3)	0.006 (3)
C34A	0.084 (6)	0.054 (4)	0.042 (3)	0.012 (4)	−0.005 (3)	−0.004 (3)
C35A	0.080 (6)	0.079 (6)	0.071 (5)	0.013 (5)	0.000 (4)	−0.006 (5)
C36A	0.098 (8)	0.122 (10)	0.080 (6)	0.060 (8)	0.013 (6)	0.009 (6)
C37A	0.128 (9)	0.070 (6)	0.053 (5)	0.041 (6)	0.012 (5)	0.007 (4)
C38A	0.122 (8)	0.053 (5)	0.048 (4)	0.018 (5)	0.012 (4)	−0.002 (3)
C39A	0.100 (7)	0.052 (5)	0.054 (4)	0.015 (4)	0.009 (4)	0.005 (4)
C40A	0.159 (12)	0.047 (5)	0.098 (7)	−0.010 (6)	0.044 (7)	−0.022 (5)

Geometric parameters (Å, º)

O1B—C31B	1.334 (8)	O1A—C31A	1.322 (9)
O1B—C3B	1.465 (7)	O1A—C3A	1.462 (7)
O2B—C31B	1.191 (8)	O2A—C31A	1.221 (9)
O3B—C38B	1.334 (12)	O3A—C38A	1.375 (12)
O3B—C40B	1.424 (13)	O3A—C40A	1.405 (15)
O4B—C37B	1.371 (10)	O4A—C37A	1.374 (12)
O4B—H4BA	0.82	O4A—H4AA	0.82
C1B—C2B	1.515 (9)	C1A—C2A	1.523 (10)
C1B—C6B	1.525 (9)	C1A—C6A	1.525 (9)
C1B—H1BA	0.97	C1A—H1AA	0.97
C1B—H1BB	0.97	C1A—H1AB	0.97
C2B—C3B	1.507 (10)	C2A—C3A	1.536 (9)
C2B—H2BA	0.97	C2A—H2AA	0.97
C2B—H2BB	0.97	C2A—H2AB	0.97
C3B—C4B	1.514 (9)	C3A—C4A	1.497 (9)
C3B—H3BA	0.98	C3A—H3AA	0.98
C4B—C25B	1.530 (10)	C4A—C25A	1.536 (11)
C4B—C26B	1.539 (10)	C4A—C5A	1.553 (8)
C4B—C5B	1.571 (8)	C4A—C26A	1.554 (10)
C5B—C10B	1.507 (9)	C5A—C10A	1.511 (10)
C5B—C6B	1.561 (8)	C5A—C6A	1.573 (8)
C5B—H5BA	0.98	C5A—H5AA	0.98
C6B—C27B	1.555 (9)	C6A—C27A	1.534 (9)
C6B—C7B	1.574 (8)	C6A—C7A	1.605 (9)
C7B—C11B	1.535 (8)	C7A—C8A	1.541 (9)
C7B—C8B	1.551 (8)	C7A—C11A	1.550 (8)
C7B—H7BA	0.98	C7A—H7AA	0.9800
C8B—C28B	1.538 (9)	C8A—C28A	1.543 (9)
C8B—C9B	1.540 (9)	C8A—C9A	1.552 (9)
C8B—C14B	1.625 (8)	C8A—C14A	1.617 (9)
C9B—C10B	1.533 (10)	C9A—C10A	1.529 (10)
C9B—H9BA	0.97	C9A—H9AA	0.97
C9B—H9BB	0.97	C9A—H9AB	0.97
C10B—H10C	0.97	C10A—H10A	0.97
C10B—H10D	0.97	C10A—H10B	0.97
C11B—C12B	1.556 (9)	C11A—C12A	1.536 (10)
C11B—H11A	0.97	C11A—H11C	0.97
C11B—H11B	0.97	C11A—H11D	0.97
C12B—C13B	1.509 (9)	C12A—C13A	1.509 (9)
C12B—H12A	0.97	C12A—H12C	0.97
C12B—H12B	0.97	C12A—H12D	0.97
C13B—C18B	1.534 (8)	C13A—C18A	1.551 (9)
C13B—C14B	1.565 (8)	C13A—C14A	1.558 (8)
C13B—H13A	0.98	C13A—H13B	0.98
C14B—C29B	1.532 (9)	C14A—C15A	1.545 (10)
C14B—C15B	1.549 (9)	C14A—C29A	1.550 (9)
C15B—C16B	1.537 (10)	C15A—C16A	1.526 (11)
C15B—H15A	0.97	C15A—H15C	0.97
C15B—H15B	0.97	C15A—H15D	0.97
C16B—C17B	1.544 (10)	C16A—C17A	1.522 (11)
C16B—H16A	0.97	C16A—H16C	0.97
C16B—H16B	0.97	C16A—H16D	0.97
C17B—C30B	1.514 (10)	C17A—C30A	1.526 (10)
C17B—C18B	1.534 (9)	C17A—C21A	1.527 (11)
C17B—C21B	1.544 (10)	C17A—C18A	1.538 (10)
C18B—C19B	1.549 (9)	C18A—C19A	1.552 (10)
C18B—H18A	0.98	C18A—H18B	0.98
C19B—C22B	1.515 (9)	C19A—C22A	1.513 (11)
C19B—C20B	1.562 (9)	C19A—C20A	1.550 (11)
C19B—H19A	0.98	C19A—H19D	0.98
C20B—C21B	1.525 (12)	C20A—C21A	1.540 (13)
C20B—H20A	0.97	C20A—H20B	0.97
C20B—H20D	0.97	C20A—H20C	0.97
C21B—H21A	0.97	C21A—H21C	0.97
C21B—H21B	0.97	C21A—H21D	0.97
C22B—C23B	1.331 (11)	C22A—C23A	1.356 (13)
C22B—C24B	1.477 (11)	C22A—C24A	1.462 (13)
C23B—H23C	0.93	C23A—H23A	0.93
C23B—H23D	0.93	C23A—H23B	0.93
C24B—H24A	0.96	C24A—H24C	0.96
C24B—H24B	0.96	C24A—H24D	0.96
C24B—H24F	0.96	C24A—H24E	0.96
C25B—H25A	0.96	C25A—H25D	0.96
C25B—H25B	0.96	C25A—H25E	0.96
C25B—H25C	0.96	C25A—H25F	0.96
C26B—H26A	0.96	C26A—H26D	0.96
C26B—H26B	0.96	C26A—H26E	0.96
C26B—H26C	0.96	C26A—H26F	0.96
C27B—H27A	0.96	C27A—H27D	0.96
C27B—H27B	0.96	C27A—H27E	0.96
C27B—H27C	0.96	C27A—H27F	0.96
C28B—H28A	0.96	C28A—H28D	0.96
C28B—H28B	0.96	C28A—H28E	0.96
C28B—H28C	0.96	C28A—H28F	0.96
C29B—H29A	0.96	C29A—H29D	0.96
C29B—H29B	0.96	C29A—H29E	0.96
C29B—H29C	0.96	C29A—H29F	0.96
C30B—H30A	0.96	C30A—H30D	0.96
C30B—H30B	0.96	C30A—H30E	0.96
C30B—H30C	0.96	C30A—H30F	0.96
C31B—C32B	1.469 (9)	C31A—C32A	1.479 (10)
C32B—C33B	1.306 (10)	C32A—C33A	1.304 (11)
C32B—H32A	0.93	C32A—H32B	0.93
C33B—C34B	1.488 (11)	C33A—C34A	1.477 (11)
C33B—H33A	0.93	C33A—H33B	0.93
C34B—C35B	1.362 (11)	C34A—C35A	1.382 (13)
C34B—C39B	1.389 (12)	C34A—C39A	1.385 (13)
C35B—C36B	1.420 (14)	C35A—C36A	1.381 (15)
C35B—H35A	0.93	C35A—H35B	0.93
C36B—C37B	1.379 (17)	C36A—C37A	1.368 (18)
C36B—H36B	0.93	C36A—H36A	0.93
C37B—C38B	1.357 (14)	C37A—C38A	1.398 (15)
C38B—C39B	1.395 (11)	C38A—C39A	1.368 (12)
C39B—H39A	0.93	C39A—H39B	0.93
C40B—H40A	0.96	C40A—H40D	0.96
C40B—H40B	0.96	C40A—H40E	0.96
C40B—H40C	0.96	C40A—H40F	0.96
C31B—O1B—C3B	117.8 (5)	C31A—O1A—C3A	118.6 (5)
C38B—O3B—C40B	118.8 (7)	C38A—O3A—C40A	119.1 (7)
C37B—O4B—H4BA	109.5	C37A—O4A—H4AA	109.5
C2B—C1B—C6B	114.4 (5)	C2A—C1A—C6A	113.8 (5)
C2B—C1B—H1BA	108.7	C2A—C1A—H1AA	108.8
C6B—C1B—H1BA	108.7	C6A—C1A—H1AA	108.8
C2B—C1B—H1BB	108.7	C2A—C1A—H1AB	108.8
C6B—C1B—H1BB	108.7	C6A—C1A—H1AB	108.8
H1BA—C1B—H1BB	107.6	H1AA—C1A—H1AB	107.7
C3B—C2B—C1B	111.0 (6)	C1A—C2A—C3A	110.1 (6)
C3B—C2B—H2BA	109.4	C1A—C2A—H2AA	109.6
C1B—C2B—H2BA	109.4	C3A—C2A—H2AA	109.6
C3B—C2B—H2BB	109.4	C1A—C2A—H2AB	109.6
C1B—C2B—H2BB	109.4	C3A—C2A—H2AB	109.6
H2BA—C2B—H2BB	108.0	H2AA—C2A—H2AB	108.2
O1B—C3B—C2B	111.0 (6)	O1A—C3A—C4A	108.4 (5)
O1B—C3B—C4B	108.1 (5)	O1A—C3A—C2A	109.3 (5)
C2B—C3B—C4B	116.0 (5)	C4A—C3A—C2A	114.6 (5)
O1B—C3B—H3BA	107.1	O1A—C3A—H3AA	108.1
C2B—C3B—H3BA	107.1	C4A—C3A—H3AA	108.1
C4B—C3B—H3BA	107.1	C2A—C3A—H3AA	108.1
C3B—C4B—C25B	112.2 (6)	C3A—C4A—C25A	112.1 (6)
C3B—C4B—C26B	107.8 (5)	C3A—C4A—C5A	108.7 (5)
C25B—C4B—C26B	108.0 (6)	C25A—C4A—C5A	113.4 (6)
C3B—C4B—C5B	106.7 (5)	C3A—C4A—C26A	106.7 (6)
C25B—C4B—C5B	113.8 (5)	C25A—C4A—C26A	106.5 (6)
C26B—C4B—C5B	108.1 (5)	C5A—C4A—C26A	109.0 (6)
C10B—C5B—C6B	111.4 (5)	C10A—C5A—C4A	114.3 (5)
C10B—C5B—C4B	114.0 (5)	C10A—C5A—C6A	111.6 (5)
C6B—C5B—C4B	116.9 (5)	C4A—C5A—C6A	117.0 (5)
C10B—C5B—H5BA	104.3	C10A—C5A—H5AA	104.0
C6B—C5B—H5BA	104.3	C4A—C5A—H5AA	104.0
C4B—C5B—H5BA	104.3	C6A—C5A—H5AA	104.0
C1B—C6B—C27B	107.4 (5)	C1A—C6A—C27A	108.1 (6)
C1B—C6B—C5B	108.1 (5)	C1A—C6A—C5A	107.6 (5)
C27B—C6B—C5B	114.3 (5)	C27A—C6A—C5A	114.7 (5)
C1B—C6B—C7B	108.9 (5)	C1A—C6A—C7A	109.1 (5)
C27B—C6B—C7B	112.0 (5)	C27A—C6A—C7A	112.7 (5)
C5B—C6B—C7B	105.9 (4)	C5A—C6A—C7A	104.3 (5)
C11B—C7B—C8B	110.8 (5)	C8A—C7A—C11A	110.9 (5)
C11B—C7B—C6B	114.0 (5)	C8A—C7A—C6A	116.0 (5)
C8B—C7B—C6B	116.1 (5)	C11A—C7A—C6A	112.9 (5)
C11B—C7B—H7BA	104.9	C8A—C7A—H7AA	105.3
C8B—C7B—H7BA	104.9	C11A—C7A—H7AA	105.3
C6B—C7B—H7BA	104.9	C6A—C7A—H7AA	105.3
C28B—C8B—C9B	107.0 (5)	C7A—C8A—C28A	113.2 (5)
C28B—C8B—C7B	113.3 (5)	C7A—C8A—C9A	109.8 (5)
C9B—C8B—C7B	110.3 (5)	C28A—C8A—C9A	108.0 (5)
C28B—C8B—C14B	108.9 (5)	C7A—C8A—C14A	107.8 (5)
C9B—C8B—C14B	109.1 (5)	C28A—C8A—C14A	109.1 (5)
C7B—C8B—C14B	108.1 (4)	C9A—C8A—C14A	108.8 (5)
C10B—C9B—C8B	112.6 (5)	C10A—C9A—C8A	112.9 (6)
C10B—C9B—H9BA	109.1	C10A—C9A—H9AA	109.0
C8B—C9B—H9BA	109.1	C8A—C9A—H9AA	109.0
C10B—C9B—H9BB	109.1	C10A—C9A—H9AB	109.0
C8B—C9B—H9BB	109.1	C8A—C9A—H9AB	109.0
H9BA—C9B—H9BB	107.8	H9AA—C9A—H9AB	107.8
C5B—C10B—C9B	111.3 (5)	C5A—C10A—C9A	110.9 (5)
C5B—C10B—H10C	109.4	C5A—C10A—H10A	109.5
C9B—C10B—H10C	109.4	C9A—C10A—H10A	109.5
C5B—C10B—H10D	109.4	C5A—C10A—H10B	109.5
C9B—C10B—H10D	109.4	C9A—C10A—H10B	109.5
H10C—C10B—H10D	108.0	H10A—C10A—H10B	108.1
C7B—C11B—C12B	112.9 (5)	C12A—C11A—C7A	111.7 (6)
C7B—C11B—H11A	109.0	C12A—C11A—H11C	109.3
C12B—C11B—H11A	109.0	C7A—C11A—H11C	109.3
C7B—C11B—H11B	109.0	C12A—C11A—H11D	109.3
C12B—C11B—H11B	109.0	C7A—C11A—H11D	109.3
H11A—C11B—H11B	107.8	H11C—C11A—H11D	107.9
C13B—C12B—C11B	110.8 (5)	C13A—C12A—C11A	112.2 (5)
C13B—C12B—H12A	109.5	C13A—C12A—H12C	109.2
C11B—C12B—H12A	109.5	C11A—C12A—H12C	109.2
C13B—C12B—H12B	109.5	C13A—C12A—H12D	109.2
C11B—C12B—H12B	109.5	C11A—C12A—H12D	109.2
H12A—C12B—H12B	108.1	H12C—C12A—H12D	107.9
C12B—C13B—C18B	113.5 (5)	C12A—C13A—C18A	114.3 (5)
C12B—C13B—C14B	111.1 (5)	C12A—C13A—C14A	110.5 (5)
C18B—C13B—C14B	110.0 (5)	C18A—C13A—C14A	109.5 (5)
C12B—C13B—H13A	107.3	C12A—C13A—H13B	107.4
C18B—C13B—H13A	107.3	C18A—C13A—H13B	107.4
C14B—C13B—H13A	107.3	C14A—C13A—H13B	107.4
C29B—C14B—C15B	105.8 (5)	C15A—C14A—C29A	107.1 (6)
C29B—C14B—C13B	110.5 (5)	C15A—C14A—C13A	110.5 (5)
C15B—C14B—C13B	112.1 (5)	C29A—C14A—C13A	111.5 (6)
C29B—C14B—C8B	111.1 (5)	C15A—C14A—C8A	110.1 (5)
C15B—C14B—C8B	110.8 (5)	C29A—C14A—C8A	111.1 (5)
C13B—C14B—C8B	106.6 (5)	C13A—C14A—C8A	106.5 (4)
C16B—C15B—C14B	113.5 (6)	C16A—C15A—C14A	114.6 (6)
C16B—C15B—H15A	108.9	C16A—C15A—H15C	108.6
C14B—C15B—H15A	108.9	C14A—C15A—H15C	108.6
C16B—C15B—H15B	108.9	C16A—C15A—H15D	108.6
C14B—C15B—H15B	108.9	C14A—C15A—H15D	108.6
H15A—C15B—H15B	107.7	H15C—C15A—H15D	107.6
C15B—C16B—C17B	110.6 (5)	C17A—C16A—C15A	110.4 (6)
C15B—C16B—H16A	109.5	C17A—C16A—H16C	109.6
C17B—C16B—H16A	109.5	C15A—C16A—H16C	109.6
C15B—C16B—H16B	109.5	C17A—C16A—H16D	109.6
C17B—C16B—H16B	109.5	C15A—C16A—H16D	109.6
H16A—C16B—H16B	108.1	H16C—C16A—H16D	108.1
C30B—C17B—C18B	114.8 (6)	C16A—C17A—C30A	108.8 (6)
C30B—C17B—C16B	109.8 (6)	C16A—C17A—C21A	117.3 (6)
C18B—C17B—C16B	108.0 (5)	C30A—C17A—C21A	107.7 (6)
C30B—C17B—C21B	108.9 (6)	C16A—C17A—C18A	107.8 (6)
C18B—C17B—C21B	100.0 (5)	C30A—C17A—C18A	114.7 (5)
C16B—C17B—C21B	115.2 (6)	C21A—C17A—C18A	100.6 (6)
C17B—C18B—C13B	112.2 (5)	C17A—C18A—C13A	111.4 (5)
C17B—C18B—C19B	103.6 (5)	C17A—C18A—C19A	103.5 (5)
C13B—C18B—C19B	119.2 (5)	C13A—C18A—C19A	118.2 (5)
C17B—C18B—H18A	107.1	C17A—C18A—H18B	107.7
C13B—C18B—H18A	107.1	C13A—C18A—H18B	107.7
C19B—C18B—H18A	107.1	C19A—C18A—H18B	107.7
C22B—C19B—C18B	117.7 (5)	C22A—C19A—C20A	110.0 (6)
C22B—C19B—C20B	111.2 (5)	C22A—C19A—C18A	117.5 (6)
C18B—C19B—C20B	103.3 (5)	C20A—C19A—C18A	104.0 (6)
C22B—C19B—H19A	108.1	C22A—C19A—H19D	108.4
C18B—C19B—H19A	108.1	C20A—C19A—H19D	108.4
C20B—C19B—H19A	108.1	C18A—C19A—H19D	108.4
C21B—C20B—C19B	106.5 (6)	C21A—C20A—C19A	106.2 (6)
C21B—C20B—H20A	110.4	C21A—C20A—H20B	110.5
C19B—C20B—H20A	110.4	C19A—C20A—H20B	110.5
C21B—C20B—H20D	110.4	C21A—C20A—H20C	110.5
C19B—C20B—H20D	110.4	C19A—C20A—H20C	110.5
H20A—C20B—H20D	108.6	H20B—C20A—H20C	108.7
C20B—C21B—C17B	104.2 (6)	C17A—C21A—C20A	104.7 (6)
C20B—C21B—H21A	110.9	C17A—C21A—H21C	110.8
C17B—C21B—H21A	110.9	C20A—C21A—H21C	110.8
C20B—C21B—H21B	110.9	C17A—C21A—H21D	110.8
C17B—C21B—H21B	110.9	C20A—C21A—H21D	110.8
H21A—C21B—H21B	108.9	H21C—C21A—H21D	108.9
C23B—C22B—C24B	122.7 (7)	C23A—C22A—C24A	121.1 (8)
C23B—C22B—C19B	120.3 (7)	C23A—C22A—C19A	120.8 (8)
C24B—C22B—C19B	116.8 (6)	C24A—C22A—C19A	117.9 (8)
C22B—C23B—H23C	120.0	C22A—C23A—H23A	120.0
C22B—C23B—H23D	120.0	C22A—C23A—H23B	120.0
H23C—C23B—H23D	120.0	H23A—C23A—H23B	120.0
C22B—C24B—H24A	109.5	C22A—C24A—H24C	109.5
C22B—C24B—H24B	109.5	C22A—C24A—H24D	109.5
H24A—C24B—H24B	109.5	H24C—C24A—H24D	109.5
C22B—C24B—H24F	109.5	C22A—C24A—H24E	109.5
H24A—C24B—H24F	109.5	H24C—C24A—H24E	109.5
H24B—C24B—H24F	109.5	H24D—C24A—H24E	109.5
C4B—C25B—H25A	109.5	C4A—C25A—H25D	109.5
C4B—C25B—H25B	109.5	C4A—C25A—H25E	109.5
H25A—C25B—H25B	109.5	H25D—C25A—H25E	109.5
C4B—C25B—H25C	109.5	C4A—C25A—H25F	109.5
H25A—C25B—H25C	109.5	H25D—C25A—H25F	109.5
H25B—C25B—H25C	109.5	H25E—C25A—H25F	109.5
C4B—C26B—H26A	109.5	C4A—C26A—H26D	109.5
C4B—C26B—H26B	109.5	C4A—C26A—H26E	109.5
H26A—C26B—H26B	109.5	H26D—C26A—H26E	109.5
C4B—C26B—H26C	109.5	C4A—C26A—H26F	109.5
H26A—C26B—H26C	109.5	H26D—C26A—H26F	109.5
H26B—C26B—H26C	109.5	H26E—C26A—H26F	109.5
C6B—C27B—H27A	109.5	C6A—C27A—H27D	109.5
C6B—C27B—H27B	109.5	C6A—C27A—H27E	109.5
H27A—C27B—H27B	109.5	H27D—C27A—H27E	109.5
C6B—C27B—H27C	109.5	C6A—C27A—H27F	109.5
H27A—C27B—H27C	109.5	H27D—C27A—H27F	109.5
H27B—C27B—H27C	109.5	H27E—C27A—H27F	109.5
C8B—C28B—H28A	109.5	C8A—C28A—H28D	109.5
C8B—C28B—H28B	109.5	C8A—C28A—H28E	109.5
H28A—C28B—H28B	109.5	H28D—C28A—H28E	109.5
C8B—C28B—H28C	109.5	C8A—C28A—H28F	109.5
H28A—C28B—H28C	109.5	H28D—C28A—H28F	109.5
H28B—C28B—H28C	109.5	H28E—C28A—H28F	109.5
C14B—C29B—H29A	109.5	C14A—C29A—H29D	109.5
C14B—C29B—H29B	109.5	C14A—C29A—H29E	109.5
H29A—C29B—H29B	109.5	H29D—C29A—H29E	109.5
C14B—C29B—H29C	109.5	C14A—C29A—H29F	109.5
H29A—C29B—H29C	109.5	H29D—C29A—H29F	109.5
H29B—C29B—H29C	109.5	H29E—C29A—H29F	109.5
C17B—C30B—H30A	109.5	C17A—C30A—H30D	109.5
C17B—C30B—H30B	109.5	C17A—C30A—H30E	109.5
H30A—C30B—H30B	109.5	H30D—C30A—H30E	109.5
C17B—C30B—H30C	109.5	C17A—C30A—H30F	109.5
H30A—C30B—H30C	109.5	H30D—C30A—H30F	109.5
H30B—C30B—H30C	109.5	H30E—C30A—H30F	109.5
O2B—C31B—O1B	124.2 (6)	O2A—C31A—O1A	124.1 (6)
O2B—C31B—C32B	124.8 (6)	O2A—C31A—C32A	123.3 (7)
O1B—C31B—C32B	111.0 (5)	O1A—C31A—C32A	112.4 (6)
C33B—C32B—C31B	122.1 (7)	C33A—C32A—C31A	122.0 (7)
C33B—C32B—H32A	119.0	C33A—C32A—H32B	119.0
C31B—C32B—H32A	119.0	C31A—C32A—H32B	119.0
C32B—C33B—C34B	129.1 (7)	C32A—C33A—C34A	128.0 (8)
C32B—C33B—H33A	115.4	C32A—C33A—H33B	116.0
C34B—C33B—H33A	115.4	C34A—C33A—H33B	116.0
C35B—C34B—C39B	120.3 (7)	C35A—C34A—C39A	119.6 (8)
C35B—C34B—C33B	118.9 (7)	C35A—C34A—C33A	118.5 (8)
C39B—C34B—C33B	120.8 (7)	C39A—C34A—C33A	121.9 (8)
C34B—C35B—C36B	118.6 (10)	C36A—C35A—C34A	121.3 (11)
C34B—C35B—H35A	120.7	C36A—C35A—H35B	119.3
C36B—C35B—H35A	120.7	C34A—C35A—H35B	119.3
C37B—C36B—C35B	120.2 (9)	C37A—C36A—C35A	118.4 (10)
C37B—C36B—H36B	119.9	C37A—C36A—H36A	120.8
C35B—C36B—H36B	119.9	C35A—C36A—H36A	120.8
C38B—C37B—O4B	122.0 (11)	C36A—C37A—O4A	120.0 (11)
C38B—C37B—C36B	120.9 (8)	C36A—C37A—C38A	121.1 (9)
O4B—C37B—C36B	116.9 (10)	O4A—C37A—C38A	118.9 (12)
O3B—C38B—C37B	114.6 (8)	C39A—C38A—O3A	125.5 (10)
O3B—C38B—C39B	126.4 (9)	C39A—C38A—C37A	119.8 (10)
C37B—C38B—C39B	119.0 (9)	O3A—C38A—C37A	114.7 (9)
C34B—C39B—C38B	120.9 (8)	C38A—C39A—C34A	119.7 (9)
C34B—C39B—H39A	119.5	C38A—C39A—H39B	120.2
C38B—C39B—H39A	119.5	C34A—C39A—H39B	120.2
O3B—C40B—H40A	109.5	O3A—C40A—H40D	109.5
O3B—C40B—H40B	109.5	O3A—C40A—H40E	109.5
H40A—C40B—H40B	109.5	H40D—C40A—H40E	109.5
O3B—C40B—H40C	109.5	O3A—C40A—H40F	109.5
H40A—C40B—H40C	109.5	H40D—C40A—H40F	109.5
H40B—C40B—H40C	109.5	H40E—C40A—H40F	109.5
C6B—C1B—C2B—C3B	54.7 (8)	C6A—C1A—C2A—C3A	57.4 (8)
C31B—O1B—C3B—C2B	−85.7 (7)	C31A—O1A—C3A—C4A	145.6 (6)
C31B—O1B—C3B—C4B	146.1 (6)	C31A—O1A—C3A—C2A	−88.8 (7)
C1B—C2B—C3B—O1B	−179.9 (5)	C1A—C2A—C3A—O1A	−178.8 (5)
C1B—C2B—C3B—C4B	−56.0 (8)	C1A—C2A—C3A—C4A	−56.8 (7)
O1B—C3B—C4B—C25B	52.4 (7)	O1A—C3A—C4A—C25A	47.9 (7)
C2B—C3B—C4B—C25B	−73.0 (7)	C2A—C3A—C4A—C25A	−74.5 (7)
O1B—C3B—C4B—C26B	−66.4 (7)	O1A—C3A—C4A—C5A	174.2 (5)
C2B—C3B—C4B—C26B	168.2 (6)	C2A—C3A—C4A—C5A	51.8 (7)
O1B—C3B—C4B—C5B	177.7 (5)	O1A—C3A—C4A—C26A	−68.3 (6)
C2B—C3B—C4B—C5B	52.3 (7)	C2A—C3A—C4A—C26A	169.3 (6)
C3B—C4B—C5B—C10B	176.7 (5)	C3A—C4A—C5A—C10A	177.0 (6)
C25B—C4B—C5B—C10B	−59.0 (8)	C25A—C4A—C5A—C10A	−57.5 (8)
C26B—C4B—C5B—C10B	61.0 (7)	C26A—C4A—C5A—C10A	61.0 (8)
C3B—C4B—C5B—C6B	−50.9 (7)	C3A—C4A—C5A—C6A	−49.8 (7)
C25B—C4B—C5B—C6B	73.4 (7)	C25A—C4A—C5A—C6A	75.6 (8)
C26B—C4B—C5B—C6B	−166.6 (5)	C26A—C4A—C5A—C6A	−165.8 (6)
C2B—C1B—C6B—C27B	72.3 (7)	C2A—C1A—C6A—C27A	71.3 (7)
C2B—C1B—C6B—C5B	−51.5 (7)	C2A—C1A—C6A—C5A	−53.1 (7)
C2B—C1B—C6B—C7B	−166.2 (5)	C2A—C1A—C6A—C7A	−165.8 (5)
C10B—C5B—C6B—C1B	−175.2 (5)	C10A—C5A—C6A—C1A	−175.4 (5)
C4B—C5B—C6B—C1B	51.2 (6)	C4A—C5A—C6A—C1A	50.3 (7)
C10B—C5B—C6B—C27B	65.2 (7)	C10A—C5A—C6A—C27A	64.3 (7)
C4B—C5B—C6B—C27B	−68.4 (7)	C4A—C5A—C6A—C27A	−70.0 (7)
C10B—C5B—C6B—C7B	−58.6 (6)	C10A—C5A—C6A—C7A	−59.5 (6)
C4B—C5B—C6B—C7B	167.8 (5)	C4A—C5A—C6A—C7A	166.2 (5)
C1B—C6B—C7B—C11B	−59.7 (6)	C1A—C6A—C7A—C8A	170.0 (5)
C27B—C6B—C7B—C11B	59.0 (7)	C27A—C6A—C7A—C8A	−69.9 (7)
C5B—C6B—C7B—C11B	−175.7 (5)	C5A—C6A—C7A—C8A	55.2 (6)
C1B—C6B—C7B—C8B	169.7 (5)	C1A—C6A—C7A—C11A	−60.4 (7)
C27B—C6B—C7B—C8B	−71.5 (7)	C27A—C6A—C7A—C11A	59.7 (7)
C5B—C6B—C7B—C8B	53.7 (6)	C5A—C6A—C7A—C11A	−175.2 (5)
C11B—C7B—C8B—C28B	−62.1 (7)	C11A—C7A—C8A—C28A	−61.1 (7)
C6B—C7B—C8B—C28B	70.0 (6)	C6A—C7A—C8A—C28A	69.4 (6)
C11B—C7B—C8B—C9B	178.0 (5)	C11A—C7A—C8A—C9A	178.1 (6)
C6B—C7B—C8B—C9B	−49.9 (7)	C6A—C7A—C8A—C9A	−51.4 (7)
C11B—C7B—C8B—C14B	58.8 (6)	C11A—C7A—C8A—C14A	59.6 (6)
C6B—C7B—C8B—C14B	−169.1 (4)	C6A—C7A—C8A—C14A	−169.8 (4)
C28B—C8B—C9B—C10B	−74.9 (7)	C7A—C8A—C9A—C10A	49.7 (8)
C7B—C8B—C9B—C10B	48.8 (7)	C28A—C8A—C9A—C10A	−74.2 (7)
C14B—C8B—C9B—C10B	167.4 (5)	C14A—C8A—C9A—C10A	167.5 (6)
C6B—C5B—C10B—C9B	62.5 (7)	C4A—C5A—C10A—C9A	−160.9 (6)
C4B—C5B—C10B—C9B	−162.5 (5)	C6A—C5A—C10A—C9A	63.4 (8)
C8B—C9B—C10B—C5B	−56.5 (7)	C8A—C9A—C10A—C5A	−56.8 (8)
C8B—C7B—C11B—C12B	−54.9 (7)	C8A—C7A—C11A—C12A	−54.6 (7)
C6B—C7B—C11B—C12B	172.0 (5)	C6A—C7A—C11A—C12A	173.2 (5)
C7B—C11B—C12B—C13B	53.7 (7)	C7A—C11A—C12A—C13A	53.2 (7)
C11B—C12B—C13B—C18B	177.1 (5)	C11A—C12A—C13A—C18A	177.5 (5)
C11B—C12B—C13B—C14B	−58.4 (7)	C11A—C12A—C13A—C14A	−58.5 (7)
C12B—C13B—C14B—C29B	−58.2 (7)	C12A—C13A—C14A—C15A	−177.9 (6)
C18B—C13B—C14B—C29B	68.2 (6)	C18A—C13A—C14A—C15A	−51.2 (7)
C12B—C13B—C14B—C15B	−176.0 (5)	C12A—C13A—C14A—C29A	−58.8 (7)
C18B—C13B—C14B—C15B	−49.5 (7)	C18A—C13A—C14A—C29A	67.9 (7)
C12B—C13B—C14B—C8B	62.6 (6)	C12A—C13A—C14A—C8A	62.5 (6)
C18B—C13B—C14B—C8B	−171.0 (5)	C18A—C13A—C14A—C8A	−170.8 (5)
C28B—C8B—C14B—C29B	−177.9 (6)	C7A—C8A—C14A—C15A	177.2 (5)
C9B—C8B—C14B—C29B	−61.4 (7)	C28A—C8A—C14A—C15A	−59.5 (6)
C7B—C8B—C14B—C29B	58.6 (6)	C9A—C8A—C14A—C15A	58.2 (6)
C28B—C8B—C14B—C15B	−60.5 (6)	C7A—C8A—C14A—C29A	58.7 (6)
C9B—C8B—C14B—C15B	55.9 (6)	C28A—C8A—C14A—C29A	−178.0 (6)
C7B—C8B—C14B—C15B	175.9 (5)	C9A—C8A—C14A—C29A	−60.3 (7)
C28B—C8B—C14B—C13B	61.7 (6)	C7A—C8A—C14A—C13A	−62.9 (6)
C9B—C8B—C14B—C13B	178.2 (5)	C28A—C8A—C14A—C13A	60.4 (6)
C7B—C8B—C14B—C13B	−61.8 (5)	C9A—C8A—C14A—C13A	178.1 (5)
C29B—C14B—C15B—C16B	−71.5 (7)	C29A—C14A—C15A—C16A	−71.1 (8)
C13B—C14B—C15B—C16B	49.0 (8)	C13A—C14A—C15A—C16A	50.6 (8)
C8B—C14B—C15B—C16B	168.0 (6)	C8A—C14A—C15A—C16A	168.0 (6)
C14B—C15B—C16B—C17B	−54.1 (8)	C14A—C15A—C16A—C17A	−55.1 (8)
C15B—C16B—C17B—C30B	−66.6 (7)	C15A—C16A—C17A—C30A	−65.7 (8)
C15B—C16B—C17B—C18B	59.3 (7)	C15A—C16A—C17A—C21A	171.8 (7)
C15B—C16B—C17B—C21B	170.0 (6)	C15A—C16A—C17A—C18A	59.2 (8)
C30B—C17B—C18B—C13B	60.0 (7)	C16A—C17A—C18A—C13A	−63.4 (7)
C16B—C17B—C18B—C13B	−62.9 (7)	C30A—C17A—C18A—C13A	57.9 (8)
C21B—C17B—C18B—C13B	176.4 (6)	C21A—C17A—C18A—C13A	173.3 (5)
C30B—C17B—C18B—C19B	−69.8 (7)	C16A—C17A—C18A—C19A	168.6 (6)
C16B—C17B—C18B—C19B	167.4 (5)	C30A—C17A—C18A—C19A	−70.1 (7)
C21B—C17B—C18B—C19B	46.6 (6)	C21A—C17A—C18A—C19A	45.2 (6)
C12B—C13B—C18B—C17B	−176.9 (5)	C12A—C13A—C18A—C17A	−175.9 (5)
C14B—C13B—C18B—C17B	58.0 (6)	C14A—C13A—C18A—C17A	59.6 (6)
C12B—C13B—C18B—C19B	−55.7 (7)	C12A—C13A—C18A—C19A	−56.2 (7)
C14B—C13B—C18B—C19B	179.2 (5)	C14A—C13A—C18A—C19A	179.3 (5)
C17B—C18B—C19B—C22B	−155.4 (6)	C17A—C18A—C19A—C22A	−153.3 (6)
C13B—C18B—C19B—C22B	79.2 (7)	C13A—C18A—C19A—C22A	82.9 (8)
C17B—C18B—C19B—C20B	−32.5 (7)	C17A—C18A—C19A—C20A	−31.6 (7)
C13B—C18B—C19B—C20B	−158.0 (6)	C13A—C18A—C19A—C20A	−155.3 (6)
C22B—C19B—C20B—C21B	132.7 (6)	C22A—C19A—C20A—C21A	132.3 (7)
C18B—C19B—C20B—C21B	5.6 (8)	C18A—C19A—C20A—C21A	5.7 (8)
C19B—C20B—C21B—C17B	23.2 (8)	C16A—C17A—C21A—C20A	−158.1 (7)
C30B—C17B—C21B—C20B	77.9 (7)	C30A—C17A—C21A—C20A	78.9 (8)
C18B—C17B—C21B—C20B	−42.8 (7)	C18A—C17A—C21A—C20A	−41.5 (7)
C16B—C17B—C21B—C20B	−158.3 (6)	C19A—C20A—C21A—C17A	22.4 (8)
C18B—C19B—C22B—C23B	−138.7 (7)	C20A—C19A—C22A—C23A	104.6 (9)
C20B—C19B—C22B—C23B	102.5 (8)	C18A—C19A—C22A—C23A	−136.8 (8)
C18B—C19B—C22B—C24B	46.4 (8)	C20A—C19A—C22A—C24A	−71.3 (10)
C20B—C19B—C22B—C24B	−72.4 (8)	C18A—C19A—C22A—C24A	47.3 (11)
C3B—O1B—C31B—O2B	2.0 (11)	C3A—O1A—C31A—O2A	0.8 (10)
C3B—O1B—C31B—C32B	−175.9 (6)	C3A—O1A—C31A—C32A	−174.3 (6)
O2B—C31B—C32B—C33B	9.8 (12)	O2A—C31A—C32A—C33A	16.8 (12)
O1B—C31B—C32B—C33B	−172.4 (7)	O1A—C31A—C32A—C33A	−168.0 (7)
C31B—C32B—C33B—C34B	−176.2 (7)	C31A—C32A—C33A—C34A	−178.4 (7)
C32B—C33B—C34B—C35B	−164.3 (8)	C32A—C33A—C34A—C35A	−163.9 (8)
C32B—C33B—C34B—C39B	15.4 (12)	C32A—C33A—C34A—C39A	17.1 (12)
C39B—C34B—C35B—C36B	−0.4 (11)	C39A—C34A—C35A—C36A	−0.1 (13)
C33B—C34B—C35B—C36B	179.3 (7)	C33A—C34A—C35A—C36A	−179.1 (8)
C34B—C35B—C36B—C37B	−0.5 (12)	C34A—C35A—C36A—C37A	−1.4 (15)
C35B—C36B—C37B—C38B	2.2 (13)	C35A—C36A—C37A—O4A	−179.5 (9)
C35B—C36B—C37B—O4B	176.7 (8)	C35A—C36A—C37A—C38A	3.2 (15)
C40B—O3B—C38B—C37B	−163.7 (8)	C40A—O3A—C38A—C39A	8.9 (13)
C40B—O3B—C38B—C39B	15.5 (12)	C40A—O3A—C38A—C37A	−171.9 (8)
O4B—C37B—C38B—O3B	2.2 (11)	C36A—C37A—C38A—C39A	−3.5 (13)
C36B—C37B—C38B—O3B	176.4 (8)	O4A—C37A—C38A—C39A	179.2 (8)
O4B—C37B—C38B—C39B	−177.0 (7)	C36A—C37A—C38A—O3A	177.2 (9)
C36B—C37B—C38B—C39B	−2.8 (11)	O4A—C37A—C38A—O3A	−0.1 (12)
C35B—C34B—C39B—C38B	−0.3 (11)	O3A—C38A—C39A—C34A	−178.9 (8)
C33B—C34B—C39B—C38B	180.0 (7)	C37A—C38A—C39A—C34A	1.9 (12)
O3B—C38B—C39B—C34B	−177.2 (7)	C35A—C34A—C39A—C38A	−0.1 (11)
C37B—C38B—C39B—C34B	1.9 (11)	C33A—C34A—C39A—C38A	178.8 (7)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O4B—H4BA···O3B	0.82	2.22	2.639 (12)	112
C10A—H10B···O2A^i	0.97	2.50	3.378 (9)	150
C3A—H3AA···O2A	0.98	2.37	2.719 (9)	100
C26B—H26A···O1B	0.96	2.48	2.897 (9)	106
C26A—H26D···O1A	0.96	2.52	2.899 (10)	103
C33B—H33A···O2B	0.93	2.53	2.852 (9)	101
C33A—H33B···O2A	0.93	2.54	2.858 (9)	100

Symmetry code: (i) x−1, y, z.