16α,17-Ep­oxy-11α-(p-tolyl­sulfon­yl­oxy)pregn-4-ene-3,20-dione

Nie, Q.; Wang, J.-K.; Wang, S.; Zhang, M.-J.

doi:10.1107/S1600536805006835

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16α,17-Epoxy-11α-(p-tolylsulfonyloxy)pregn-4-ene-3,20-dione

Q. Nie, J.-K. Wang, S. Wang and M.-J. Zhang

The title compound, C₂₈H₃₄O₆S, is an important intermediate in the synthesis of hormone pharmaceuticals. In the crystal structure, the asymmetric unit consists of two molecules.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006835/ww6358sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006835/ww6358Isup2.hkl Contains datablock I

CCDC reference: 270577

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.046
wR factor = 0.104
Data-to-parameter ratio = 18.1

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature         293
PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature ....        293
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.77 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.75 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.96 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.06 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.47 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C20     ..       5.11 su
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C46
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C56

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           28.02
           From the CIF: _reflns_number_total              11583
           Count of symmetry unique reflns         6549
           Completeness (_total/calc)            176.87%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5034
           Fraction of Friedel pairs measured     0.769
           Are heavy atom types Z>Si present        yes

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

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

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

17-acetyl-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17- tetradecahydro-1H-20-oxacyclopropa[16,17]cyclopenta[a]phenanthren-11-yl toluene-4-sulfonate top

Crystal data top

C₂₈H₃₄O₆S	F(000) = 2128
M_r = 498.61	D_x = 1.288 Mg m⁻³
Monoclinic, C2	Melting point: 443.2 K
Hall symbol: C 2y	Mo Kα radiation, λ = 0.71073 Å
a = 19.508 (2) Å	Cell parameters from 2920 reflections
b = 10.731 (1) Å	θ = 2.3–19.4°
c = 25.920 (4) Å	µ = 0.17 mm⁻¹
β = 108.666 (2)°	T = 293 K
V = 5140.8 (11) Å³	Plate, colorless
Z = 8	0.26 × 0.22 × 0.12 mm

Data collection top

Bruker SMART CCD area-detector diffractometer	11583 independent reflections
Radiation source: fine-focus sealed tube	7085 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.029
φ and ω scans	θ_max = 28.0°, θ_min = 2.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −19→25
T_min = 0.927, T_max = 0.980	k = −13→14
17613 measured reflections	l = −34→31

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.046	H-atom parameters constrained
wR(F²) = 0.104	w = 1/[σ²(F_o²) + (0.0375P)²] where P = (F_o² + 2F_c²)/3
S = 1.01	(Δ/σ)_max = 0.001
11583 reflections	Δρ_max = 0.16 e Å⁻³
639 parameters	Δρ_min = −0.33 e Å⁻³
1 restraint	Absolute structure: Flack (1983), 4824 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.08 (5)

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
S1	0.14917 (4)	0.76783 (6)	0.04498 (3)	0.04981 (18)
O1	0.15451 (16)	0.2570 (3)	0.21662 (10)	0.1131 (10)
O2	−0.03755 (11)	0.4546 (2)	−0.16639 (8)	0.0669 (5)
O3	0.07332 (14)	0.6915 (2)	−0.19011 (9)	0.0855 (7)
O4	0.10915 (9)	0.63909 (14)	0.03187 (6)	0.0409 (4)
O5	0.22502 (11)	0.7462 (2)	0.06415 (8)	0.0721 (6)
O6	0.12114 (12)	0.84966 (18)	−0.00016 (7)	0.0707 (6)
C1	0.17071 (16)	0.4665 (3)	0.11502 (10)	0.0574 (7)
H1A	0.1948	0.5450	0.1137	0.069*
H1B	0.1198	0.4843	0.1083	0.069*
C2	0.2021 (2)	0.4118 (3)	0.17194 (12)	0.0785 (10)
H2A	0.2538	0.4000	0.1803	0.094*
H2B	0.1945	0.4695	0.1984	0.094*
C3	0.16758 (19)	0.2907 (3)	0.17598 (14)	0.0790 (10)
C4	0.15348 (19)	0.2127 (3)	0.12830 (14)	0.0797 (10)
H4	0.1378	0.1316	0.1306	0.096*
C5	0.16135 (17)	0.2489 (3)	0.08106 (13)	0.0640 (8)
C6	0.1551 (2)	0.1550 (3)	0.03681 (14)	0.0834 (11)
H6A	0.1387	0.0763	0.0470	0.100*
H6B	0.2024	0.1417	0.0330	0.100*
C7	0.1030 (2)	0.1967 (3)	−0.01719 (13)	0.0739 (10)
H7A	0.0542	0.1975	−0.0151	0.089*
H7B	0.1042	0.1378	−0.0452	0.089*
C8	0.12163 (15)	0.3253 (2)	−0.03265 (11)	0.0499 (6)
H8	0.1700	0.3226	−0.0365	0.060*
C9	0.12240 (14)	0.4203 (2)	0.01298 (9)	0.0420 (6)
H9	0.0744	0.4158	0.0173	0.050*
C10	0.17804 (14)	0.3822 (3)	0.06969 (11)	0.0494 (7)
C11	0.13022 (14)	0.5536 (2)	−0.00571 (9)	0.0388 (6)
H11	0.1808	0.5688	−0.0029	0.047*
C12	0.08142 (15)	0.5889 (2)	−0.06267 (10)	0.0444 (6)
H12A	0.0316	0.5929	−0.0630	0.053*
H12B	0.0949	0.6708	−0.0720	0.053*
C13	0.08764 (14)	0.4950 (2)	−0.10465 (10)	0.0454 (6)
C14	0.06820 (15)	0.3679 (2)	−0.08591 (10)	0.0491 (7)
H14	0.0222	0.3802	−0.0788	0.059*
C15	0.05054 (18)	0.2867 (3)	−0.13727 (12)	0.0702 (9)
H15A	0.0942	0.2550	−0.1429	0.084*
H15B	0.0194	0.2173	−0.1355	0.084*
C16	0.01217 (17)	0.3774 (3)	−0.18092 (12)	0.0679 (9)
H16	0.0038	0.3566	−0.2193	0.082*
C17	0.03241 (15)	0.5055 (3)	−0.16154 (10)	0.0527 (7)
C18	0.02832 (18)	0.6107 (3)	−0.19988 (12)	0.0635 (8)
C19	−0.0366 (2)	0.6123 (4)	−0.25091 (13)	0.0951 (12)
H19A	−0.0397	0.6918	−0.2685	0.143*
H19B	−0.0798	0.5982	−0.2415	0.143*
H19C	−0.0317	0.5478	−0.2752	0.143*
C20	0.25656 (16)	0.3885 (3)	0.06833 (12)	0.0736 (9)
H20A	0.2890	0.3577	0.1021	0.110*
H20B	0.2686	0.4733	0.0632	0.110*
H20C	0.2608	0.3384	0.0388	0.110*
C21	0.16291 (15)	0.4976 (3)	−0.11162 (12)	0.0613 (8)
H21A	0.1649	0.4369	−0.1383	0.092*
H21B	0.1990	0.4784	−0.0775	0.092*
H21C	0.1719	0.5789	−0.1234	0.092*
C22	0.11970 (14)	0.8161 (2)	0.09850 (10)	0.0442 (6)
C23	0.16646 (15)	0.8187 (3)	0.15084 (11)	0.0582 (7)
H23	0.2136	0.7899	0.1585	0.070*
C24	0.14316 (19)	0.8640 (3)	0.19168 (11)	0.0673 (9)
H24	0.1752	0.8660	0.2271	0.081*
C25	0.0737 (2)	0.9064 (3)	0.18175 (11)	0.0625 (8)
C26	0.02669 (17)	0.9003 (3)	0.12895 (12)	0.0651 (8)
H26	−0.0210	0.9262	0.1216	0.078*
C27	0.04928 (16)	0.8566 (3)	0.08720 (10)	0.0551 (7)
H27	0.0175	0.8543	0.0518	0.066*
C28	0.0488 (2)	0.9627 (4)	0.22601 (14)	0.0958 (12)
H28A	0.0770	0.9292	0.2606	0.144*
H28B	−0.0013	0.9433	0.2193	0.144*
H28C	0.0549	1.0515	0.2262	0.144*
S2	0.04399 (4)	−0.17478 (6)	0.40521 (3)	0.04999 (18)
O7	−0.18067 (16)	0.2998 (3)	0.25287 (12)	0.1292 (11)
O8	0.16056 (12)	0.1750 (2)	0.61593 (7)	0.0667 (6)
O9	0.27533 (14)	−0.0581 (3)	0.59514 (9)	0.0992 (8)
O10	0.02704 (9)	−0.04128 (14)	0.42237 (6)	0.0435 (4)
O11	0.07556 (10)	−0.1642 (2)	0.36303 (8)	0.0686 (6)
O12	0.08220 (11)	−0.24484 (19)	0.45204 (8)	0.0729 (6)
C29	−0.03460 (14)	0.1124 (3)	0.33188 (11)	0.0521 (7)
H29A	−0.0104	0.0365	0.3269	0.063*
H29B	−0.0640	0.0922	0.3547	0.063*
C30	−0.08393 (16)	0.1556 (3)	0.27682 (11)	0.0655 (8)
H30A	−0.0558	0.1662	0.2523	0.079*
H30B	−0.1203	0.0924	0.2616	0.079*
C31	−0.12001 (19)	0.2745 (4)	0.28104 (13)	0.0759 (9)
C32	−0.07537 (18)	0.3633 (3)	0.31953 (13)	0.0704 (9)
H32	−0.0937	0.4432	0.3199	0.085*
C33	−0.00984 (16)	0.3385 (3)	0.35446 (11)	0.0521 (7)
C34	0.03445 (17)	0.4399 (3)	0.38793 (12)	0.0644 (8)
H34A	0.0052	0.5147	0.3834	0.077*
H34B	0.0747	0.4578	0.3748	0.077*
C35	0.06355 (17)	0.4080 (3)	0.44786 (11)	0.0615 (8)
H35A	0.0238	0.4027	0.4626	0.074*
H35B	0.0959	0.4735	0.4672	0.074*
C36	0.10395 (15)	0.2847 (2)	0.45648 (10)	0.0467 (6)
H36	0.1444	0.2918	0.4419	0.056*
C37	0.05285 (13)	0.1806 (2)	0.42521 (10)	0.0402 (6)
H37	0.0107	0.1826	0.4380	0.048*
C38	0.02323 (14)	0.2086 (2)	0.36194 (10)	0.0430 (6)
C39	0.08684 (13)	0.0506 (2)	0.43993 (9)	0.0396 (6)
H39	0.1213	0.0355	0.4202	0.047*
C40	0.12354 (14)	0.0257 (2)	0.50034 (10)	0.0463 (6)
H40A	0.0871	0.0193	0.5184	0.056*
H40B	0.1492	−0.0531	0.5049	0.056*
C41	0.17611 (14)	0.1287 (2)	0.52638 (10)	0.0454 (6)
C42	0.13392 (14)	0.2500 (2)	0.51652 (10)	0.0468 (6)
H42	0.0916	0.2350	0.5283	0.056*
C43	0.18297 (19)	0.3395 (3)	0.55899 (12)	0.0761 (9)
H43A	0.2209	0.3739	0.5466	0.091*
H43B	0.1553	0.4071	0.5675	0.091*
C44	0.21313 (19)	0.2553 (3)	0.60669 (12)	0.0708 (9)
H44	0.2547	0.2822	0.6374	0.085*
C45	0.20793 (15)	0.1245 (3)	0.58808 (11)	0.0508 (7)
C46	0.25354 (17)	0.0196 (3)	0.61858 (12)	0.0656 (8)
C47	0.2668 (2)	0.0117 (5)	0.67858 (13)	0.1085 (15)
H47A	0.2225	−0.0090	0.6852	0.163*
H47B	0.2841	0.0906	0.6951	0.163*
H47C	0.3023	−0.0514	0.6940	0.163*
C48	0.08494 (16)	0.2073 (3)	0.33734 (10)	0.0535 (7)
H48A	0.0663	0.2285	0.2994	0.080*
H48B	0.1061	0.1257	0.3413	0.080*
H48C	0.1211	0.2670	0.3559	0.080*
C49	0.24034 (16)	0.1309 (3)	0.50380 (12)	0.0674 (8)
H49A	0.2636	0.0509	0.5092	0.101*
H49B	0.2744	0.1934	0.5226	0.101*
H49C	0.2230	0.1498	0.4656	0.101*
C50	−0.04442 (14)	−0.2304 (2)	0.37935 (9)	0.0457 (6)
C51	−0.07831 (15)	−0.2395 (3)	0.32387 (10)	0.0564 (7)
H51	−0.0564	−0.2080	0.2996	0.068*
C52	−0.14514 (17)	−0.2959 (3)	0.30510 (12)	0.0629 (8)
H52	−0.1677	−0.3040	0.2678	0.076*
C53	−0.17925 (15)	−0.3408 (3)	0.34031 (14)	0.0613 (8)
C54	−0.14525 (18)	−0.3245 (3)	0.39544 (13)	0.0689 (9)
H54	−0.1686	−0.3503	0.4197	0.083*
C55	−0.07798 (18)	−0.2714 (3)	0.41545 (11)	0.0604 (8)
H55	−0.0555	−0.2632	0.4528	0.073*
C56	−0.24980 (18)	−0.4107 (4)	0.31904 (17)	0.0949 (13)
H56A	−0.2856	−0.3579	0.2949	0.142*
H56B	−0.2657	−0.4352	0.3490	0.142*
H56C	−0.2430	−0.4835	0.2997	0.142*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
S1	0.0627 (5)	0.0427 (4)	0.0524 (4)	−0.0169 (3)	0.0301 (3)	−0.0139 (3)
O1	0.154 (3)	0.119 (2)	0.0748 (15)	0.0324 (19)	0.0476 (16)	0.0506 (17)
O2	0.0573 (13)	0.0785 (15)	0.0637 (12)	−0.0084 (11)	0.0174 (10)	−0.0111 (11)
O3	0.0960 (19)	0.0828 (18)	0.0750 (15)	−0.0121 (15)	0.0234 (14)	0.0115 (13)
O4	0.0451 (10)	0.0394 (10)	0.0445 (9)	−0.0076 (8)	0.0231 (8)	−0.0104 (8)
O5	0.0524 (13)	0.0839 (16)	0.0900 (14)	−0.0306 (11)	0.0368 (11)	−0.0349 (13)
O6	0.1256 (19)	0.0443 (12)	0.0540 (11)	−0.0166 (11)	0.0450 (12)	−0.0027 (9)
C1	0.070 (2)	0.0551 (18)	0.0480 (16)	0.0038 (15)	0.0192 (14)	0.0018 (13)
C2	0.089 (3)	0.089 (3)	0.0518 (18)	0.013 (2)	0.0152 (17)	0.0083 (18)
C3	0.089 (3)	0.084 (3)	0.065 (2)	0.024 (2)	0.0254 (18)	0.0310 (19)
C4	0.099 (3)	0.057 (2)	0.084 (2)	0.0092 (18)	0.030 (2)	0.0248 (19)
C5	0.074 (2)	0.049 (2)	0.0710 (19)	0.0153 (16)	0.0252 (16)	0.0110 (16)
C6	0.127 (3)	0.0399 (19)	0.087 (2)	0.0170 (19)	0.039 (2)	0.0072 (18)
C7	0.106 (3)	0.0385 (18)	0.078 (2)	0.0013 (16)	0.031 (2)	−0.0100 (16)
C8	0.0590 (18)	0.0365 (14)	0.0603 (16)	−0.0014 (13)	0.0276 (14)	−0.0089 (13)
C9	0.0412 (15)	0.0432 (15)	0.0469 (14)	−0.0006 (12)	0.0217 (12)	−0.0036 (12)
C10	0.0475 (17)	0.0522 (17)	0.0524 (16)	0.0056 (13)	0.0215 (13)	0.0018 (13)
C11	0.0449 (16)	0.0350 (14)	0.0434 (14)	−0.0015 (11)	0.0238 (12)	−0.0072 (11)
C12	0.0539 (17)	0.0382 (14)	0.0440 (15)	−0.0018 (12)	0.0196 (13)	−0.0064 (11)
C13	0.0493 (16)	0.0454 (16)	0.0458 (15)	−0.0010 (12)	0.0210 (13)	−0.0081 (12)
C14	0.0570 (18)	0.0439 (16)	0.0505 (15)	−0.0029 (13)	0.0229 (13)	−0.0137 (12)
C15	0.089 (2)	0.056 (2)	0.0663 (19)	−0.0073 (17)	0.0257 (17)	−0.0222 (16)
C16	0.074 (2)	0.075 (2)	0.0538 (18)	−0.0030 (18)	0.0177 (15)	−0.0212 (16)
C17	0.0530 (18)	0.0618 (18)	0.0457 (16)	−0.0013 (14)	0.0192 (14)	−0.0149 (14)
C18	0.073 (2)	0.077 (2)	0.0454 (17)	0.0085 (18)	0.0257 (16)	−0.0006 (16)
C19	0.098 (3)	0.113 (3)	0.063 (2)	0.006 (2)	0.010 (2)	0.010 (2)
C20	0.058 (2)	0.094 (3)	0.070 (2)	0.0132 (18)	0.0210 (16)	0.0105 (18)
C21	0.0581 (19)	0.073 (2)	0.0596 (17)	−0.0015 (15)	0.0288 (15)	−0.0102 (15)
C22	0.0521 (17)	0.0380 (14)	0.0439 (14)	−0.0095 (12)	0.0173 (12)	−0.0087 (11)
C23	0.0546 (18)	0.0615 (18)	0.0527 (16)	−0.0015 (14)	0.0091 (14)	−0.0102 (14)
C24	0.084 (3)	0.075 (2)	0.0382 (15)	−0.0022 (18)	0.0124 (15)	−0.0114 (14)
C25	0.094 (3)	0.0523 (18)	0.0523 (18)	−0.0108 (17)	0.0394 (17)	−0.0156 (14)
C26	0.061 (2)	0.073 (2)	0.068 (2)	0.0044 (16)	0.0305 (16)	−0.0135 (16)
C27	0.0595 (19)	0.0625 (19)	0.0419 (14)	−0.0047 (14)	0.0142 (13)	−0.0111 (13)
C28	0.144 (4)	0.087 (3)	0.079 (2)	0.000 (2)	0.067 (2)	−0.023 (2)
S2	0.0552 (4)	0.0359 (4)	0.0548 (4)	0.0020 (3)	0.0117 (3)	−0.0063 (3)
O7	0.089 (2)	0.126 (3)	0.129 (2)	0.0392 (18)	−0.0263 (18)	0.0115 (19)
O8	0.0790 (15)	0.0743 (15)	0.0544 (12)	0.0080 (12)	0.0322 (11)	−0.0035 (10)
O9	0.103 (2)	0.112 (2)	0.0781 (15)	0.0514 (17)	0.0219 (14)	0.0073 (15)
O10	0.0495 (11)	0.0311 (9)	0.0478 (10)	−0.0004 (8)	0.0124 (8)	−0.0032 (8)
O11	0.0688 (13)	0.0674 (14)	0.0769 (13)	−0.0087 (11)	0.0336 (11)	−0.0229 (11)
O12	0.0744 (15)	0.0452 (12)	0.0751 (13)	0.0112 (11)	−0.0096 (11)	0.0039 (11)
C29	0.0463 (17)	0.0514 (17)	0.0547 (16)	0.0014 (13)	0.0107 (13)	0.0043 (13)
C30	0.057 (2)	0.068 (2)	0.0625 (18)	0.0016 (16)	0.0061 (15)	0.0092 (16)
C31	0.064 (2)	0.080 (2)	0.071 (2)	0.016 (2)	0.0051 (17)	0.015 (2)
C32	0.070 (2)	0.059 (2)	0.083 (2)	0.0247 (17)	0.0258 (19)	0.0174 (17)
C33	0.065 (2)	0.0404 (16)	0.0569 (16)	0.0091 (14)	0.0282 (15)	0.0083 (14)
C34	0.083 (2)	0.0384 (17)	0.076 (2)	0.0106 (15)	0.0300 (17)	0.0102 (15)
C35	0.086 (2)	0.0400 (17)	0.0634 (19)	0.0005 (15)	0.0302 (16)	−0.0050 (14)
C36	0.0584 (17)	0.0375 (15)	0.0510 (15)	−0.0080 (12)	0.0272 (13)	−0.0034 (12)
C37	0.0430 (16)	0.0337 (14)	0.0486 (15)	0.0026 (11)	0.0211 (12)	−0.0006 (11)
C38	0.0447 (16)	0.0403 (15)	0.0472 (14)	0.0032 (11)	0.0190 (12)	0.0020 (11)
C39	0.0400 (15)	0.0358 (14)	0.0431 (14)	−0.0014 (11)	0.0135 (12)	−0.0044 (11)
C40	0.0503 (17)	0.0371 (15)	0.0494 (15)	0.0026 (12)	0.0131 (13)	−0.0013 (12)
C41	0.0446 (16)	0.0472 (16)	0.0490 (15)	−0.0031 (12)	0.0217 (12)	−0.0076 (12)
C42	0.0586 (17)	0.0360 (15)	0.0510 (15)	−0.0103 (12)	0.0247 (13)	−0.0117 (12)
C43	0.102 (3)	0.055 (2)	0.066 (2)	−0.0108 (18)	0.0197 (18)	−0.0185 (17)
C44	0.081 (2)	0.071 (2)	0.0570 (18)	−0.0149 (19)	0.0175 (16)	−0.0201 (18)
C45	0.0470 (17)	0.0577 (18)	0.0487 (16)	−0.0052 (13)	0.0167 (13)	−0.0108 (13)
C46	0.057 (2)	0.075 (2)	0.0566 (19)	0.0043 (17)	0.0077 (16)	−0.0041 (17)
C47	0.131 (4)	0.127 (4)	0.052 (2)	0.032 (3)	0.007 (2)	0.008 (2)
C48	0.0625 (19)	0.0558 (17)	0.0471 (15)	0.0040 (14)	0.0245 (14)	0.0005 (13)
C49	0.0511 (18)	0.090 (2)	0.0673 (18)	−0.0049 (16)	0.0276 (14)	−0.0107 (17)
C50	0.0551 (17)	0.0330 (13)	0.0471 (14)	0.0011 (13)	0.0138 (12)	−0.0055 (13)
C51	0.065 (2)	0.0509 (16)	0.0532 (16)	−0.0063 (15)	0.0189 (14)	0.0006 (14)
C52	0.062 (2)	0.0616 (19)	0.0541 (18)	0.0012 (16)	0.0030 (16)	0.0032 (15)
C53	0.0482 (18)	0.0456 (17)	0.089 (2)	0.0065 (14)	0.0211 (17)	0.0051 (16)
C54	0.079 (3)	0.065 (2)	0.075 (2)	−0.0014 (18)	0.0415 (19)	0.0000 (17)
C55	0.077 (2)	0.0546 (18)	0.0528 (17)	−0.0052 (16)	0.0248 (16)	0.0011 (13)
C56	0.050 (2)	0.085 (3)	0.142 (4)	−0.0072 (18)	0.019 (2)	0.014 (2)

Geometric parameters (Å, º) top

S1—O5	1.421 (2)	S2—O12	1.420 (2)
S1—O6	1.425 (2)	S2—O11	1.421 (2)
S1—O4	1.5697 (17)	S2—O10	1.5664 (17)
S1—C22	1.742 (2)	S2—C50	1.744 (3)
O1—C3	1.215 (4)	O7—C31	1.206 (4)
O2—C16	1.415 (4)	O8—C44	1.417 (4)
O2—C17	1.438 (3)	O8—C45	1.447 (3)
O3—C18	1.202 (4)	O9—C46	1.188 (4)
O4—C11	1.488 (3)	O10—C39	1.483 (3)
C1—C2	1.522 (4)	C29—C30	1.516 (4)
C1—C10	1.526 (4)	C29—C38	1.544 (4)
C1—H1A	0.9700	C29—H29A	0.9700
C1—H1B	0.9700	C29—H29B	0.9700
C2—C3	1.483 (5)	C30—C31	1.478 (5)
C2—H2A	0.9700	C30—H30A	0.9700
C2—H2B	0.9700	C30—H30B	0.9700
C3—C4	1.445 (5)	C31—C32	1.451 (5)
C4—C5	1.339 (4)	C32—C33	1.336 (4)
C4—H4	0.9300	C32—H32	0.9300
C5—C6	1.502 (4)	C33—C34	1.485 (4)
C5—C10	1.517 (4)	C33—C38	1.522 (4)
C6—C7	1.510 (4)	C34—C35	1.513 (4)
C6—H6A	0.9700	C34—H34A	0.9700
C6—H6B	0.9700	C34—H34B	0.9700
C7—C8	1.513 (4)	C35—C36	1.519 (4)
C7—H7A	0.9700	C35—H35A	0.9700
C7—H7B	0.9700	C35—H35B	0.9700
C8—C14	1.510 (4)	C36—C42	1.523 (3)
C8—C9	1.558 (3)	C36—C37	1.543 (3)
C8—H8	0.9800	C36—H36	0.9800
C9—C11	1.533 (3)	C37—C39	1.539 (3)
C9—C10	1.576 (4)	C37—C38	1.583 (3)
C9—H9	0.9800	C37—H37	0.9800
C10—C20	1.545 (4)	C38—C48	1.532 (4)
C11—C12	1.526 (3)	C39—C40	1.522 (3)
C11—H11	0.9800	C39—H39	0.9800
C12—C13	1.517 (3)	C40—C41	1.512 (4)
C12—H12A	0.9700	C40—H40A	0.9700
C12—H12B	0.9700	C40—H40B	0.9700
C13—C17	1.527 (4)	C41—C42	1.517 (4)
C13—C14	1.535 (4)	C41—C45	1.520 (4)
C13—C21	1.536 (4)	C41—C49	1.544 (4)
C14—C15	1.536 (4)	C42—C43	1.542 (4)
C14—H14	0.9800	C42—H42	0.9800
C15—C16	1.499 (4)	C43—C44	1.492 (5)
C15—H15A	0.9700	C43—H43A	0.9700
C15—H15B	0.9700	C43—H43B	0.9700
C16—C17	1.473 (4)	C44—C45	1.476 (4)
C16—H16	0.9800	C44—H44	0.9800
C17—C18	1.489 (4)	C45—C46	1.495 (4)
C18—C19	1.511 (4)	C46—C47	1.495 (4)
C19—H19A	0.9600	C47—H47A	0.9600
C19—H19B	0.9600	C47—H47B	0.9600
C19—H19C	0.9600	C47—H47C	0.9600
C20—H20A	0.9600	C48—H48A	0.9600
C20—H20B	0.9600	C48—H48B	0.9600
C20—H20C	0.9600	C48—H48C	0.9600
C21—H21A	0.9600	C49—H49A	0.9600
C21—H21B	0.9600	C49—H49B	0.9600
C21—H21C	0.9600	C49—H49C	0.9600
C22—C23	1.372 (3)	C50—C55	1.375 (4)
C22—C27	1.380 (4)	C50—C51	1.380 (3)
C23—C24	1.368 (4)	C51—C52	1.378 (4)
C23—H23	0.9300	C51—H51	0.9300
C24—C25	1.374 (4)	C52—C53	1.377 (4)
C24—H24	0.9300	C52—H52	0.9300
C25—C26	1.384 (4)	C53—C54	1.380 (4)
C25—C28	1.508 (4)	C53—C56	1.508 (4)
C26—C27	1.375 (4)	C54—C55	1.371 (4)
C26—H26	0.9300	C54—H54	0.9300
C27—H27	0.9300	C55—H55	0.9300
C28—H28A	0.9600	C56—H56A	0.9600
C28—H28B	0.9600	C56—H56B	0.9600
C28—H28C	0.9600	C56—H56C	0.9600

O5—S1—O6	118.08 (13)	O12—S2—O11	117.53 (13)
O5—S1—O4	108.80 (11)	O12—S2—O10	110.02 (11)
O6—S1—O4	109.34 (11)	O11—S2—O10	109.16 (11)
O5—S1—C22	110.02 (12)	O12—S2—C50	109.36 (13)
O6—S1—C22	109.45 (13)	O11—S2—C50	110.53 (12)
O4—S1—C22	99.56 (10)	O10—S2—C50	98.59 (11)
C16—O2—C17	62.18 (18)	C44—O8—C45	62.04 (19)
C11—O4—S1	117.49 (13)	C39—O10—S2	118.57 (14)
C2—C1—C10	114.2 (3)	C30—C29—C38	114.3 (2)
C2—C1—H1A	108.7	C30—C29—H29A	108.7
C10—C1—H1A	108.7	C38—C29—H29A	108.7
C2—C1—H1B	108.7	C30—C29—H29B	108.7
C10—C1—H1B	108.7	C38—C29—H29B	108.7
H1A—C1—H1B	107.6	H29A—C29—H29B	107.6
C3—C2—C1	110.8 (3)	C31—C30—C29	111.6 (3)
C3—C2—H2A	109.5	C31—C30—H30A	109.3
C1—C2—H2A	109.5	C29—C30—H30A	109.3
C3—C2—H2B	109.5	C31—C30—H30B	109.3
C1—C2—H2B	109.5	C29—C30—H30B	109.3
H2A—C2—H2B	108.1	H30A—C30—H30B	108.0
O1—C3—C4	122.2 (4)	O7—C31—C32	121.7 (3)
O1—C3—C2	123.2 (4)	O7—C31—C30	123.2 (3)
C4—C3—C2	114.5 (3)	C32—C31—C30	115.0 (3)
C5—C4—C3	124.6 (3)	C33—C32—C31	124.6 (3)
C5—C4—H4	117.7	C33—C32—H32	117.7
C3—C4—H4	117.7	C31—C32—H32	117.7
C4—C5—C6	119.9 (3)	C32—C33—C34	120.1 (3)
C4—C5—C10	123.1 (3)	C32—C33—C38	123.0 (3)
C6—C5—C10	117.0 (3)	C34—C33—C38	117.0 (2)
C5—C6—C7	112.0 (3)	C33—C34—C35	113.0 (2)
C5—C6—H6A	109.2	C33—C34—H34A	109.0
C7—C6—H6A	109.2	C35—C34—H34A	109.0
C5—C6—H6B	109.2	C33—C34—H34B	109.0
C7—C6—H6B	109.2	C35—C34—H34B	109.0
H6A—C6—H6B	107.9	H34A—C34—H34B	107.8
C6—C7—C8	111.6 (3)	C34—C35—C36	110.8 (2)
C6—C7—H7A	109.3	C34—C35—H35A	109.5
C8—C7—H7A	109.3	C36—C35—H35A	109.5
C6—C7—H7B	109.3	C34—C35—H35B	109.5
C8—C7—H7B	109.3	C36—C35—H35B	109.5
H7A—C7—H7B	108.0	H35A—C35—H35B	108.1
C14—C8—C7	111.4 (2)	C35—C36—C42	112.0 (2)
C14—C8—C9	109.4 (2)	C35—C36—C37	109.6 (2)
C7—C8—C9	109.9 (2)	C42—C36—C37	109.4 (2)
C14—C8—H8	108.7	C35—C36—H36	108.6
C7—C8—H8	108.7	C42—C36—H36	108.6
C9—C8—H8	108.7	C37—C36—H36	108.6
C11—C9—C8	110.40 (19)	C39—C37—C36	111.8 (2)
C11—C9—C10	115.4 (2)	C39—C37—C38	114.48 (19)
C8—C9—C10	112.0 (2)	C36—C37—C38	111.5 (2)
C11—C9—H9	106.1	C39—C37—H37	106.1
C8—C9—H9	106.1	C36—C37—H37	106.1
C10—C9—H9	106.1	C38—C37—H37	106.1
C5—C10—C1	109.3 (2)	C33—C38—C48	108.2 (2)
C5—C10—C20	108.8 (2)	C33—C38—C29	109.7 (2)
C1—C10—C20	109.2 (2)	C48—C38—C29	109.2 (2)
C5—C10—C9	107.4 (2)	C33—C38—C37	107.8 (2)
C1—C10—C9	111.0 (2)	C48—C38—C37	110.8 (2)
C20—C10—C9	111.1 (2)	C29—C38—C37	111.2 (2)
O4—C11—C12	105.22 (18)	O10—C39—C40	105.29 (18)
O4—C11—C9	106.97 (17)	O10—C39—C37	107.00 (18)
C12—C11—C9	116.3 (2)	C40—C39—C37	116.0 (2)
O4—C11—H11	109.4	O10—C39—H39	109.5
C12—C11—H11	109.4	C40—C39—H39	109.5
C9—C11—H11	109.4	C37—C39—H39	109.5
C13—C12—C11	111.1 (2)	C41—C40—C39	111.0 (2)
C13—C12—H12A	109.4	C41—C40—H40A	109.4
C11—C12—H12A	109.4	C39—C40—H40A	109.4
C13—C12—H12B	109.4	C41—C40—H40B	109.4
C11—C12—H12B	109.4	C39—C40—H40B	109.4
H12A—C12—H12B	108.0	H40A—C40—H40B	108.0
C12—C13—C17	116.7 (2)	C40—C41—C42	107.3 (2)
C12—C13—C14	106.19 (19)	C40—C41—C45	116.0 (2)
C17—C13—C14	101.7 (2)	C42—C41—C45	102.7 (2)
C12—C13—C21	111.8 (2)	C40—C41—C49	111.0 (2)
C17—C13—C21	106.9 (2)	C42—C41—C49	112.7 (2)
C14—C13—C21	113.3 (2)	C45—C41—C49	107.0 (2)
C8—C14—C13	113.0 (2)	C41—C42—C36	113.1 (2)
C8—C14—C15	121.2 (2)	C41—C42—C43	103.6 (2)
C13—C14—C15	103.9 (2)	C36—C42—C43	121.7 (2)
C8—C14—H14	105.9	C41—C42—H42	105.8
C13—C14—H14	105.9	C36—C42—H42	105.8
C15—C14—H14	105.9	C43—C42—H42	105.8
C16—C15—C14	101.8 (2)	C44—C43—C42	101.8 (3)
C16—C15—H15A	111.4	C44—C43—H43A	111.4
C14—C15—H15A	111.4	C42—C43—H43A	111.4
C16—C15—H15B	111.4	C44—C43—H43B	111.4
C14—C15—H15B	111.4	C42—C43—H43B	111.4
H15A—C15—H15B	109.3	H43A—C43—H43B	109.3
O2—C16—C17	59.66 (18)	O8—C44—C45	59.99 (19)
O2—C16—C15	113.5 (3)	O8—C44—C43	113.2 (3)
C17—C16—C15	109.5 (2)	C45—C44—C43	109.7 (2)
O2—C16—H16	119.9	O8—C44—H44	119.9
C17—C16—H16	119.9	C45—C44—H44	119.9
C15—C16—H16	119.9	C43—C44—H44	119.9
O2—C17—C16	58.16 (19)	O8—C45—C44	57.97 (18)
O2—C17—C18	112.5 (2)	O8—C45—C46	112.6 (2)
C16—C17—C18	121.9 (2)	C44—C45—C46	125.2 (3)
O2—C17—C13	114.4 (2)	O8—C45—C41	113.8 (2)
C16—C17—C13	106.8 (2)	C44—C45—C41	106.1 (2)
C18—C17—C13	124.8 (3)	C46—C45—C41	123.5 (2)
O3—C18—C17	121.8 (3)	O9—C46—C45	120.5 (3)
O3—C18—C19	121.9 (3)	O9—C46—C47	121.4 (3)
C17—C18—C19	116.3 (3)	C45—C46—C47	117.9 (3)
C18—C19—H19A	109.5	C46—C47—H47A	109.5
C18—C19—H19B	109.5	C46—C47—H47B	109.5
H19A—C19—H19B	109.5	H47A—C47—H47B	109.5
C18—C19—H19C	109.5	C46—C47—H47C	109.5
H19A—C19—H19C	109.5	H47A—C47—H47C	109.5
H19B—C19—H19C	109.5	H47B—C47—H47C	109.5
C10—C20—H20A	109.5	C38—C48—H48A	109.5
C10—C20—H20B	109.5	C38—C48—H48B	109.5
H20A—C20—H20B	109.5	H48A—C48—H48B	109.5
C10—C20—H20C	109.5	C38—C48—H48C	109.5
H20A—C20—H20C	109.5	H48A—C48—H48C	109.5
H20B—C20—H20C	109.5	H48B—C48—H48C	109.5
C13—C21—H21A	109.5	C41—C49—H49A	109.5
C13—C21—H21B	109.5	C41—C49—H49B	109.5
H21A—C21—H21B	109.5	H49A—C49—H49B	109.5
C13—C21—H21C	109.5	C41—C49—H49C	109.5
H21A—C21—H21C	109.5	H49A—C49—H49C	109.5
H21B—C21—H21C	109.5	H49B—C49—H49C	109.5
C23—C22—C27	120.4 (2)	C55—C50—C51	120.8 (3)
C23—C22—S1	120.6 (2)	C55—C50—S2	118.4 (2)
C27—C22—S1	118.98 (18)	C51—C50—S2	120.6 (2)
C24—C23—C22	119.5 (3)	C52—C51—C50	118.9 (3)
C24—C23—H23	120.3	C52—C51—H51	120.6
C22—C23—H23	120.3	C50—C51—H51	120.6
C23—C24—C25	121.7 (3)	C53—C52—C51	121.5 (3)
C23—C24—H24	119.2	C53—C52—H52	119.2
C25—C24—H24	119.2	C51—C52—H52	119.2
C24—C25—C26	118.1 (2)	C52—C53—C54	117.9 (3)
C24—C25—C28	121.9 (3)	C52—C53—C56	120.6 (3)
C26—C25—C28	119.9 (3)	C54—C53—C56	121.4 (3)
C27—C26—C25	121.1 (3)	C55—C54—C53	121.9 (3)
C27—C26—H26	119.4	C55—C54—H54	119.0
C25—C26—H26	119.4	C53—C54—H54	119.0
C26—C27—C22	119.2 (2)	C54—C55—C50	118.8 (3)
C26—C27—H27	120.4	C54—C55—H55	120.6
C22—C27—H27	120.4	C50—C55—H55	120.6
C25—C28—H28A	109.5	C53—C56—H56A	109.5
C25—C28—H28B	109.5	C53—C56—H56B	109.5
H28A—C28—H28B	109.5	H56A—C56—H56B	109.5
C25—C28—H28C	109.5	C53—C56—H56C	109.5
H28A—C28—H28C	109.5	H56A—C56—H56C	109.5
H28B—C28—H28C	109.5	H56B—C56—H56C	109.5

O5—S1—O4—C11	−53.86 (18)	O12—S2—O10—C39	74.52 (18)
O6—S1—O4—C11	76.41 (18)	O11—S2—O10—C39	−55.82 (18)
C22—S1—O4—C11	−168.95 (17)	C50—S2—O10—C39	−171.16 (16)
C10—C1—C2—C3	−57.8 (4)	C38—C29—C30—C31	−55.7 (3)
C1—C2—C3—O1	−143.5 (3)	C29—C30—C31—O7	−145.5 (4)
C1—C2—C3—C4	39.1 (4)	C29—C30—C31—C32	38.2 (4)
O1—C3—C4—C5	174.3 (3)	O7—C31—C32—C33	175.2 (3)
C2—C3—C4—C5	−8.3 (5)	C30—C31—C32—C33	−8.5 (5)
C3—C4—C5—C6	171.6 (3)	C31—C32—C33—C34	173.4 (3)
C3—C4—C5—C10	−7.2 (5)	C31—C32—C33—C38	−6.2 (5)
C4—C5—C6—C7	129.0 (3)	C32—C33—C34—C35	129.7 (3)
C10—C5—C6—C7	−52.1 (4)	C38—C33—C34—C35	−50.7 (3)
C5—C6—C7—C8	53.3 (4)	C33—C34—C35—C36	53.3 (3)
C6—C7—C8—C14	−178.4 (2)	C34—C35—C36—C42	−180.0 (2)
C6—C7—C8—C9	−57.1 (3)	C34—C35—C36—C37	−58.4 (3)
C14—C8—C9—C11	−49.2 (3)	C35—C36—C37—C39	−170.6 (2)
C7—C8—C9—C11	−171.8 (2)	C42—C36—C37—C39	−47.5 (3)
C14—C8—C9—C10	−179.2 (2)	C35—C36—C37—C38	59.8 (3)
C7—C8—C9—C10	58.2 (3)	C42—C36—C37—C38	−177.1 (2)
C4—C5—C10—C1	−9.9 (4)	C32—C33—C38—C48	108.9 (3)
C6—C5—C10—C1	171.2 (3)	C34—C33—C38—C48	−70.7 (3)
C4—C5—C10—C20	109.3 (3)	C32—C33—C38—C29	−10.1 (4)
C6—C5—C10—C20	−69.5 (3)	C34—C33—C38—C29	170.3 (2)
C4—C5—C10—C9	−130.4 (3)	C32—C33—C38—C37	−131.2 (3)
C6—C5—C10—C9	50.7 (3)	C34—C33—C38—C37	49.1 (3)
C2—C1—C10—C5	41.7 (3)	C30—C29—C38—C33	40.3 (3)
C2—C1—C10—C20	−77.2 (3)	C30—C29—C38—C48	−78.1 (3)
C2—C1—C10—C9	160.0 (2)	C30—C29—C38—C37	159.4 (2)
C11—C9—C10—C5	179.6 (2)	C39—C37—C38—C33	178.7 (2)
C8—C9—C10—C5	−53.0 (3)	C36—C37—C38—C33	−53.1 (3)
C11—C9—C10—C1	60.1 (3)	C39—C37—C38—C48	−63.1 (3)
C8—C9—C10—C1	−172.5 (2)	C36—C37—C38—C48	65.1 (3)
C11—C9—C10—C20	−61.6 (3)	C39—C37—C38—C29	58.5 (3)
C8—C9—C10—C20	65.8 (3)	C36—C37—C38—C29	−173.3 (2)
S1—O4—C11—C12	−88.8 (2)	S2—O10—C39—C40	−85.4 (2)
S1—O4—C11—C9	146.90 (16)	S2—O10—C39—C37	150.63 (15)
C8—C9—C11—O4	163.77 (19)	C36—C37—C39—O10	162.36 (18)
C10—C9—C11—O4	−68.0 (2)	C38—C37—C39—O10	−69.6 (2)
C8—C9—C11—C12	46.6 (3)	C36—C37—C39—C40	45.3 (3)
C10—C9—C11—C12	174.8 (2)	C38—C37—C39—C40	173.3 (2)
O4—C11—C12—C13	−170.19 (19)	O10—C39—C40—C41	−168.66 (19)
C9—C11—C12—C13	−52.0 (3)	C37—C39—C40—C41	−50.6 (3)
C11—C12—C13—C17	169.6 (2)	C39—C40—C41—C42	57.2 (3)
C11—C12—C13—C14	57.1 (3)	C39—C40—C41—C45	171.3 (2)
C11—C12—C13—C21	−66.9 (3)	C39—C40—C41—C49	−66.3 (3)
C7—C8—C14—C13	−176.8 (2)	C40—C41—C42—C36	−64.5 (3)
C9—C8—C14—C13	61.5 (3)	C45—C41—C42—C36	172.7 (2)
C7—C8—C14—C15	−52.7 (3)	C49—C41—C42—C36	58.0 (3)
C9—C8—C14—C15	−174.3 (2)	C40—C41—C42—C43	161.9 (2)
C12—C13—C14—C8	−65.0 (3)	C45—C41—C42—C43	39.1 (3)
C17—C13—C14—C8	172.4 (2)	C49—C41—C42—C43	−75.6 (3)
C21—C13—C14—C8	58.0 (3)	C35—C36—C42—C41	−178.6 (2)
C12—C13—C14—C15	161.8 (2)	C37—C36—C42—C41	59.7 (3)
C17—C13—C14—C15	39.2 (3)	C35—C36—C42—C43	−54.4 (3)
C21—C13—C14—C15	−75.1 (3)	C37—C36—C42—C43	−176.1 (2)
C8—C14—C15—C16	−166.1 (3)	C41—C42—C43—C44	−37.4 (3)
C13—C14—C15—C16	−37.8 (3)	C36—C42—C43—C44	−165.9 (3)
C17—O2—C16—C15	99.7 (3)	C45—O8—C44—C43	100.2 (3)
C14—C15—C16—O2	−42.5 (3)	C42—C43—C44—O8	−43.2 (3)
C14—C15—C16—C17	22.0 (3)	C42—C43—C44—C45	21.7 (3)
C16—O2—C17—C18	114.6 (3)	C44—O8—C45—C46	118.4 (3)
C16—O2—C17—C13	−95.3 (3)	C44—O8—C45—C41	−94.8 (3)
C15—C16—C17—O2	−106.4 (3)	C43—C44—C45—O8	−106.0 (3)
O2—C16—C17—C18	−98.3 (3)	O8—C44—C45—C46	−96.6 (3)
C15—C16—C17—C18	155.3 (3)	C43—C44—C45—C46	157.4 (3)
O2—C16—C17—C13	108.7 (2)	O8—C44—C45—C41	108.3 (2)
C15—C16—C17—C13	2.3 (3)	C43—C44—C45—C41	2.3 (3)
C12—C13—C17—O2	−78.5 (3)	C40—C41—C45—O8	−80.9 (3)
C14—C13—C17—O2	36.5 (3)	C42—C41—C45—O8	35.9 (3)
C21—C13—C17—O2	155.5 (2)	C49—C41—C45—O8	154.6 (2)
C12—C13—C17—C16	−140.6 (2)	C40—C41—C45—C44	−142.5 (2)
C14—C13—C17—C16	−25.6 (3)	C42—C41—C45—C44	−25.7 (3)
C21—C13—C17—C16	93.4 (3)	C49—C41—C45—C44	93.0 (3)
C12—C13—C17—C18	67.4 (3)	C40—C41—C45—C46	61.9 (3)
C14—C13—C17—C18	−177.6 (2)	C42—C41—C45—C46	178.6 (3)
C21—C13—C17—C18	−58.6 (3)	C49—C41—C45—C46	−62.6 (3)
O2—C17—C18—O3	153.0 (3)	O8—C45—C46—O9	153.6 (3)
C16—C17—C18—O3	−141.5 (3)	C44—C45—C46—O9	−140.5 (3)
C13—C17—C18—O3	6.6 (4)	C41—C45—C46—O9	10.5 (5)
O2—C17—C18—C19	−25.2 (4)	O8—C45—C46—C47	−22.7 (4)
C16—C17—C18—C19	40.3 (4)	C44—C45—C46—C47	43.2 (5)
C13—C17—C18—C19	−171.7 (3)	C41—C45—C46—C47	−165.8 (3)
O5—S1—C22—C23	−5.3 (3)	O12—S2—C50—C55	35.5 (3)
O6—S1—C22—C23	−136.6 (2)	O11—S2—C50—C55	166.4 (2)
O4—S1—C22—C23	108.9 (2)	O10—S2—C50—C55	−79.3 (2)
O5—S1—C22—C27	172.1 (2)	O12—S2—C50—C51	−140.9 (2)
O6—S1—C22—C27	40.8 (2)	O11—S2—C50—C51	−10.0 (3)
O4—S1—C22—C27	−73.7 (2)	O10—S2—C50—C51	104.3 (2)
C27—C22—C23—C24	−1.2 (4)	C55—C50—C51—C52	−3.1 (4)
S1—C22—C23—C24	176.1 (2)	S2—C50—C51—C52	173.2 (2)
C22—C23—C24—C25	0.4 (5)	C50—C51—C52—C53	1.4 (5)
C23—C24—C25—C26	1.2 (5)	C51—C52—C53—C54	1.7 (5)
C23—C24—C25—C28	−176.7 (3)	C51—C52—C53—C56	−175.4 (3)
C24—C25—C26—C27	−2.0 (5)	C52—C53—C54—C55	−3.3 (5)
C28—C25—C26—C27	175.9 (3)	C56—C53—C54—C55	173.8 (3)
C25—C26—C27—C22	1.2 (5)	C53—C54—C55—C50	1.7 (5)
C23—C22—C27—C26	0.4 (4)	C51—C50—C55—C54	1.6 (4)
S1—C22—C27—C26	−177.0 (2)	S2—C50—C55—C54	−174.8 (2)

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