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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805006835/ww6358sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805006835/ww6358Isup2.hkl
Contains datablock I

CCDC reference: 270577

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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
C28H34O6SF(000) = 2128
Mr = 498.61Dx = 1.288 Mg m3
Monoclinic, C2Melting point: 443.2 K
Hall symbol: C 2yMo Kα radiation, λ = 0.71073 Å
a = 19.508 (2) ÅCell parameters from 2920 reflections
b = 10.731 (1) Åθ = 2.3–19.4°
c = 25.920 (4) ŵ = 0.17 mm1
β = 108.666 (2)°T = 293 K
V = 5140.8 (11) Å3Plate, colorless
Z = 80.26 × 0.22 × 0.12 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
11583 independent reflections
Radiation source: fine-focus sealed tube7085 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 28.0°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 1925
Tmin = 0.927, Tmax = 0.980k = 1314
17613 measured reflectionsl = 3431
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.046H-atom parameters constrained
wR(F2) = 0.104 w = 1/[σ2(Fo2) + (0.0375P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
11583 reflectionsΔρmax = 0.16 e Å3
639 parametersΔρmin = 0.33 e Å3
1 restraintAbsolute structure: Flack (1983), 4824 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute 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
xyzUiso*/Ueq
S10.14917 (4)0.76783 (6)0.04498 (3)0.04981 (18)
O10.15451 (16)0.2570 (3)0.21662 (10)0.1131 (10)
O20.03755 (11)0.4546 (2)0.16639 (8)0.0669 (5)
O30.07332 (14)0.6915 (2)0.19011 (9)0.0855 (7)
O40.10915 (9)0.63909 (14)0.03187 (6)0.0409 (4)
O50.22502 (11)0.7462 (2)0.06415 (8)0.0721 (6)
O60.12114 (12)0.84966 (18)0.00016 (7)0.0707 (6)
C10.17071 (16)0.4665 (3)0.11502 (10)0.0574 (7)
H1A0.19480.54500.11370.069*
H1B0.11980.48430.10830.069*
C20.2021 (2)0.4118 (3)0.17194 (12)0.0785 (10)
H2A0.25380.40000.18030.094*
H2B0.19450.46950.19840.094*
C30.16758 (19)0.2907 (3)0.17598 (14)0.0790 (10)
C40.15348 (19)0.2127 (3)0.12830 (14)0.0797 (10)
H40.13780.13160.13060.096*
C50.16135 (17)0.2489 (3)0.08106 (13)0.0640 (8)
C60.1551 (2)0.1550 (3)0.03681 (14)0.0834 (11)
H6A0.13870.07630.04700.100*
H6B0.20240.14170.03300.100*
C70.1030 (2)0.1967 (3)0.01719 (13)0.0739 (10)
H7A0.05420.19750.01510.089*
H7B0.10420.13780.04520.089*
C80.12163 (15)0.3253 (2)0.03265 (11)0.0499 (6)
H80.17000.32260.03650.060*
C90.12240 (14)0.4203 (2)0.01298 (9)0.0420 (6)
H90.07440.41580.01730.050*
C100.17804 (14)0.3822 (3)0.06969 (11)0.0494 (7)
C110.13022 (14)0.5536 (2)0.00571 (9)0.0388 (6)
H110.18080.56880.00290.047*
C120.08142 (15)0.5889 (2)0.06267 (10)0.0444 (6)
H12A0.03160.59290.06300.053*
H12B0.09490.67080.07200.053*
C130.08764 (14)0.4950 (2)0.10465 (10)0.0454 (6)
C140.06820 (15)0.3679 (2)0.08591 (10)0.0491 (7)
H140.02220.38020.07880.059*
C150.05054 (18)0.2867 (3)0.13727 (12)0.0702 (9)
H15A0.09420.25500.14290.084*
H15B0.01940.21730.13550.084*
C160.01217 (17)0.3774 (3)0.18092 (12)0.0679 (9)
H160.00380.35660.21930.082*
C170.03241 (15)0.5055 (3)0.16154 (10)0.0527 (7)
C180.02832 (18)0.6107 (3)0.19988 (12)0.0635 (8)
C190.0366 (2)0.6123 (4)0.25091 (13)0.0951 (12)
H19A0.03970.69180.26850.143*
H19B0.07980.59820.24150.143*
H19C0.03170.54780.27520.143*
C200.25656 (16)0.3885 (3)0.06833 (12)0.0736 (9)
H20A0.28900.35770.10210.110*
H20B0.26860.47330.06320.110*
H20C0.26080.33840.03880.110*
C210.16291 (15)0.4976 (3)0.11162 (12)0.0613 (8)
H21A0.16490.43690.13830.092*
H21B0.19900.47840.07750.092*
H21C0.17190.57890.12340.092*
C220.11970 (14)0.8161 (2)0.09850 (10)0.0442 (6)
C230.16646 (15)0.8187 (3)0.15084 (11)0.0582 (7)
H230.21360.78990.15850.070*
C240.14316 (19)0.8640 (3)0.19168 (11)0.0673 (9)
H240.17520.86600.22710.081*
C250.0737 (2)0.9064 (3)0.18175 (11)0.0625 (8)
C260.02669 (17)0.9003 (3)0.12895 (12)0.0651 (8)
H260.02100.92620.12160.078*
C270.04928 (16)0.8566 (3)0.08720 (10)0.0551 (7)
H270.01750.85430.05180.066*
C280.0488 (2)0.9627 (4)0.22601 (14)0.0958 (12)
H28A0.07700.92920.26060.144*
H28B0.00130.94330.21930.144*
H28C0.05491.05150.22620.144*
S20.04399 (4)0.17478 (6)0.40521 (3)0.04999 (18)
O70.18067 (16)0.2998 (3)0.25287 (12)0.1292 (11)
O80.16056 (12)0.1750 (2)0.61593 (7)0.0667 (6)
O90.27533 (14)0.0581 (3)0.59514 (9)0.0992 (8)
O100.02704 (9)0.04128 (14)0.42237 (6)0.0435 (4)
O110.07556 (10)0.1642 (2)0.36303 (8)0.0686 (6)
O120.08220 (11)0.24484 (19)0.45204 (8)0.0729 (6)
C290.03460 (14)0.1124 (3)0.33188 (11)0.0521 (7)
H29A0.01040.03650.32690.063*
H29B0.06400.09220.35470.063*
C300.08393 (16)0.1556 (3)0.27682 (11)0.0655 (8)
H30A0.05580.16620.25230.079*
H30B0.12030.09240.26160.079*
C310.12001 (19)0.2745 (4)0.28104 (13)0.0759 (9)
C320.07537 (18)0.3633 (3)0.31953 (13)0.0704 (9)
H320.09370.44320.31990.085*
C330.00984 (16)0.3385 (3)0.35446 (11)0.0521 (7)
C340.03445 (17)0.4399 (3)0.38793 (12)0.0644 (8)
H34A0.00520.51470.38340.077*
H34B0.07470.45780.37480.077*
C350.06355 (17)0.4080 (3)0.44786 (11)0.0615 (8)
H35A0.02380.40270.46260.074*
H35B0.09590.47350.46720.074*
C360.10395 (15)0.2847 (2)0.45648 (10)0.0467 (6)
H360.14440.29180.44190.056*
C370.05285 (13)0.1806 (2)0.42521 (10)0.0402 (6)
H370.01070.18260.43800.048*
C380.02323 (14)0.2086 (2)0.36194 (10)0.0430 (6)
C390.08684 (13)0.0506 (2)0.43993 (9)0.0396 (6)
H390.12130.03550.42020.047*
C400.12354 (14)0.0257 (2)0.50034 (10)0.0463 (6)
H40A0.08710.01930.51840.056*
H40B0.14920.05310.50490.056*
C410.17611 (14)0.1287 (2)0.52638 (10)0.0454 (6)
C420.13392 (14)0.2500 (2)0.51652 (10)0.0468 (6)
H420.09160.23500.52830.056*
C430.18297 (19)0.3395 (3)0.55899 (12)0.0761 (9)
H43A0.22090.37390.54660.091*
H43B0.15530.40710.56750.091*
C440.21313 (19)0.2553 (3)0.60669 (12)0.0708 (9)
H440.25470.28220.63740.085*
C450.20793 (15)0.1245 (3)0.58808 (11)0.0508 (7)
C460.25354 (17)0.0196 (3)0.61858 (12)0.0656 (8)
C470.2668 (2)0.0117 (5)0.67858 (13)0.1085 (15)
H47A0.22250.00900.68520.163*
H47B0.28410.09060.69510.163*
H47C0.30230.05140.69400.163*
C480.08494 (16)0.2073 (3)0.33734 (10)0.0535 (7)
H48A0.06630.22850.29940.080*
H48B0.10610.12570.34130.080*
H48C0.12110.26700.35590.080*
C490.24034 (16)0.1309 (3)0.50380 (12)0.0674 (8)
H49A0.26360.05090.50920.101*
H49B0.27440.19340.52260.101*
H49C0.22300.14980.46560.101*
C500.04442 (14)0.2304 (2)0.37935 (9)0.0457 (6)
C510.07831 (15)0.2395 (3)0.32387 (10)0.0564 (7)
H510.05640.20800.29960.068*
C520.14514 (17)0.2959 (3)0.30510 (12)0.0629 (8)
H520.16770.30400.26780.076*
C530.17925 (15)0.3408 (3)0.34031 (14)0.0613 (8)
C540.14525 (18)0.3245 (3)0.39544 (13)0.0689 (9)
H540.16860.35030.41970.083*
C550.07798 (18)0.2714 (3)0.41545 (11)0.0604 (8)
H550.05550.26320.45280.073*
C560.24980 (18)0.4107 (4)0.31904 (17)0.0949 (13)
H56A0.28560.35790.29490.142*
H56B0.26570.43520.34900.142*
H56C0.24300.48350.29970.142*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
S10.0627 (5)0.0427 (4)0.0524 (4)0.0169 (3)0.0301 (3)0.0139 (3)
O10.154 (3)0.119 (2)0.0748 (15)0.0324 (19)0.0476 (16)0.0506 (17)
O20.0573 (13)0.0785 (15)0.0637 (12)0.0084 (11)0.0174 (10)0.0111 (11)
O30.0960 (19)0.0828 (18)0.0750 (15)0.0121 (15)0.0234 (14)0.0115 (13)
O40.0451 (10)0.0394 (10)0.0445 (9)0.0076 (8)0.0231 (8)0.0104 (8)
O50.0524 (13)0.0839 (16)0.0900 (14)0.0306 (11)0.0368 (11)0.0349 (13)
O60.1256 (19)0.0443 (12)0.0540 (11)0.0166 (11)0.0450 (12)0.0027 (9)
C10.070 (2)0.0551 (18)0.0480 (16)0.0038 (15)0.0192 (14)0.0018 (13)
C20.089 (3)0.089 (3)0.0518 (18)0.013 (2)0.0152 (17)0.0083 (18)
C30.089 (3)0.084 (3)0.065 (2)0.024 (2)0.0254 (18)0.0310 (19)
C40.099 (3)0.057 (2)0.084 (2)0.0092 (18)0.030 (2)0.0248 (19)
C50.074 (2)0.049 (2)0.0710 (19)0.0153 (16)0.0252 (16)0.0110 (16)
C60.127 (3)0.0399 (19)0.087 (2)0.0170 (19)0.039 (2)0.0072 (18)
C70.106 (3)0.0385 (18)0.078 (2)0.0013 (16)0.031 (2)0.0100 (16)
C80.0590 (18)0.0365 (14)0.0603 (16)0.0014 (13)0.0276 (14)0.0089 (13)
C90.0412 (15)0.0432 (15)0.0469 (14)0.0006 (12)0.0217 (12)0.0036 (12)
C100.0475 (17)0.0522 (17)0.0524 (16)0.0056 (13)0.0215 (13)0.0018 (13)
C110.0449 (16)0.0350 (14)0.0434 (14)0.0015 (11)0.0238 (12)0.0072 (11)
C120.0539 (17)0.0382 (14)0.0440 (15)0.0018 (12)0.0196 (13)0.0064 (11)
C130.0493 (16)0.0454 (16)0.0458 (15)0.0010 (12)0.0210 (13)0.0081 (12)
C140.0570 (18)0.0439 (16)0.0505 (15)0.0029 (13)0.0229 (13)0.0137 (12)
C150.089 (2)0.056 (2)0.0663 (19)0.0073 (17)0.0257 (17)0.0222 (16)
C160.074 (2)0.075 (2)0.0538 (18)0.0030 (18)0.0177 (15)0.0212 (16)
C170.0530 (18)0.0618 (18)0.0457 (16)0.0013 (14)0.0192 (14)0.0149 (14)
C180.073 (2)0.077 (2)0.0454 (17)0.0085 (18)0.0257 (16)0.0006 (16)
C190.098 (3)0.113 (3)0.063 (2)0.006 (2)0.010 (2)0.010 (2)
C200.058 (2)0.094 (3)0.070 (2)0.0132 (18)0.0210 (16)0.0105 (18)
C210.0581 (19)0.073 (2)0.0596 (17)0.0015 (15)0.0288 (15)0.0102 (15)
C220.0521 (17)0.0380 (14)0.0439 (14)0.0095 (12)0.0173 (12)0.0087 (11)
C230.0546 (18)0.0615 (18)0.0527 (16)0.0015 (14)0.0091 (14)0.0102 (14)
C240.084 (3)0.075 (2)0.0382 (15)0.0022 (18)0.0124 (15)0.0114 (14)
C250.094 (3)0.0523 (18)0.0523 (18)0.0108 (17)0.0394 (17)0.0156 (14)
C260.061 (2)0.073 (2)0.068 (2)0.0044 (16)0.0305 (16)0.0135 (16)
C270.0595 (19)0.0625 (19)0.0419 (14)0.0047 (14)0.0142 (13)0.0111 (13)
C280.144 (4)0.087 (3)0.079 (2)0.000 (2)0.067 (2)0.023 (2)
S20.0552 (4)0.0359 (4)0.0548 (4)0.0020 (3)0.0117 (3)0.0063 (3)
O70.089 (2)0.126 (3)0.129 (2)0.0392 (18)0.0263 (18)0.0115 (19)
O80.0790 (15)0.0743 (15)0.0544 (12)0.0080 (12)0.0322 (11)0.0035 (10)
O90.103 (2)0.112 (2)0.0781 (15)0.0514 (17)0.0219 (14)0.0073 (15)
O100.0495 (11)0.0311 (9)0.0478 (10)0.0004 (8)0.0124 (8)0.0032 (8)
O110.0688 (13)0.0674 (14)0.0769 (13)0.0087 (11)0.0336 (11)0.0229 (11)
O120.0744 (15)0.0452 (12)0.0751 (13)0.0112 (11)0.0096 (11)0.0039 (11)
C290.0463 (17)0.0514 (17)0.0547 (16)0.0014 (13)0.0107 (13)0.0043 (13)
C300.057 (2)0.068 (2)0.0625 (18)0.0016 (16)0.0061 (15)0.0092 (16)
C310.064 (2)0.080 (2)0.071 (2)0.016 (2)0.0051 (17)0.015 (2)
C320.070 (2)0.059 (2)0.083 (2)0.0247 (17)0.0258 (19)0.0174 (17)
C330.065 (2)0.0404 (16)0.0569 (16)0.0091 (14)0.0282 (15)0.0083 (14)
C340.083 (2)0.0384 (17)0.076 (2)0.0106 (15)0.0300 (17)0.0102 (15)
C350.086 (2)0.0400 (17)0.0634 (19)0.0005 (15)0.0302 (16)0.0050 (14)
C360.0584 (17)0.0375 (15)0.0510 (15)0.0080 (12)0.0272 (13)0.0034 (12)
C370.0430 (16)0.0337 (14)0.0486 (15)0.0026 (11)0.0211 (12)0.0006 (11)
C380.0447 (16)0.0403 (15)0.0472 (14)0.0032 (11)0.0190 (12)0.0020 (11)
C390.0400 (15)0.0358 (14)0.0431 (14)0.0014 (11)0.0135 (12)0.0044 (11)
C400.0503 (17)0.0371 (15)0.0494 (15)0.0026 (12)0.0131 (13)0.0013 (12)
C410.0446 (16)0.0472 (16)0.0490 (15)0.0031 (12)0.0217 (12)0.0076 (12)
C420.0586 (17)0.0360 (15)0.0510 (15)0.0103 (12)0.0247 (13)0.0117 (12)
C430.102 (3)0.055 (2)0.066 (2)0.0108 (18)0.0197 (18)0.0185 (17)
C440.081 (2)0.071 (2)0.0570 (18)0.0149 (19)0.0175 (16)0.0201 (18)
C450.0470 (17)0.0577 (18)0.0487 (16)0.0052 (13)0.0167 (13)0.0108 (13)
C460.057 (2)0.075 (2)0.0566 (19)0.0043 (17)0.0077 (16)0.0041 (17)
C470.131 (4)0.127 (4)0.052 (2)0.032 (3)0.007 (2)0.008 (2)
C480.0625 (19)0.0558 (17)0.0471 (15)0.0040 (14)0.0245 (14)0.0005 (13)
C490.0511 (18)0.090 (2)0.0673 (18)0.0049 (16)0.0276 (14)0.0107 (17)
C500.0551 (17)0.0330 (13)0.0471 (14)0.0011 (13)0.0138 (12)0.0055 (13)
C510.065 (2)0.0509 (16)0.0532 (16)0.0063 (15)0.0189 (14)0.0006 (14)
C520.062 (2)0.0616 (19)0.0541 (18)0.0012 (16)0.0030 (16)0.0032 (15)
C530.0482 (18)0.0456 (17)0.089 (2)0.0065 (14)0.0211 (17)0.0051 (16)
C540.079 (3)0.065 (2)0.075 (2)0.0014 (18)0.0415 (19)0.0000 (17)
C550.077 (2)0.0546 (18)0.0528 (17)0.0052 (16)0.0248 (16)0.0011 (13)
C560.050 (2)0.085 (3)0.142 (4)0.0072 (18)0.019 (2)0.014 (2)
Geometric parameters (Å, º) top
S1—O51.421 (2)S2—O121.420 (2)
S1—O61.425 (2)S2—O111.421 (2)
S1—O41.5697 (17)S2—O101.5664 (17)
S1—C221.742 (2)S2—C501.744 (3)
O1—C31.215 (4)O7—C311.206 (4)
O2—C161.415 (4)O8—C441.417 (4)
O2—C171.438 (3)O8—C451.447 (3)
O3—C181.202 (4)O9—C461.188 (4)
O4—C111.488 (3)O10—C391.483 (3)
C1—C21.522 (4)C29—C301.516 (4)
C1—C101.526 (4)C29—C381.544 (4)
C1—H1A0.9700C29—H29A0.9700
C1—H1B0.9700C29—H29B0.9700
C2—C31.483 (5)C30—C311.478 (5)
C2—H2A0.9700C30—H30A0.9700
C2—H2B0.9700C30—H30B0.9700
C3—C41.445 (5)C31—C321.451 (5)
C4—C51.339 (4)C32—C331.336 (4)
C4—H40.9300C32—H320.9300
C5—C61.502 (4)C33—C341.485 (4)
C5—C101.517 (4)C33—C381.522 (4)
C6—C71.510 (4)C34—C351.513 (4)
C6—H6A0.9700C34—H34A0.9700
C6—H6B0.9700C34—H34B0.9700
C7—C81.513 (4)C35—C361.519 (4)
C7—H7A0.9700C35—H35A0.9700
C7—H7B0.9700C35—H35B0.9700
C8—C141.510 (4)C36—C421.523 (3)
C8—C91.558 (3)C36—C371.543 (3)
C8—H80.9800C36—H360.9800
C9—C111.533 (3)C37—C391.539 (3)
C9—C101.576 (4)C37—C381.583 (3)
C9—H90.9800C37—H370.9800
C10—C201.545 (4)C38—C481.532 (4)
C11—C121.526 (3)C39—C401.522 (3)
C11—H110.9800C39—H390.9800
C12—C131.517 (3)C40—C411.512 (4)
C12—H12A0.9700C40—H40A0.9700
C12—H12B0.9700C40—H40B0.9700
C13—C171.527 (4)C41—C421.517 (4)
C13—C141.535 (4)C41—C451.520 (4)
C13—C211.536 (4)C41—C491.544 (4)
C14—C151.536 (4)C42—C431.542 (4)
C14—H140.9800C42—H420.9800
C15—C161.499 (4)C43—C441.492 (5)
C15—H15A0.9700C43—H43A0.9700
C15—H15B0.9700C43—H43B0.9700
C16—C171.473 (4)C44—C451.476 (4)
C16—H160.9800C44—H440.9800
C17—C181.489 (4)C45—C461.495 (4)
C18—C191.511 (4)C46—C471.495 (4)
C19—H19A0.9600C47—H47A0.9600
C19—H19B0.9600C47—H47B0.9600
C19—H19C0.9600C47—H47C0.9600
C20—H20A0.9600C48—H48A0.9600
C20—H20B0.9600C48—H48B0.9600
C20—H20C0.9600C48—H48C0.9600
C21—H21A0.9600C49—H49A0.9600
C21—H21B0.9600C49—H49B0.9600
C21—H21C0.9600C49—H49C0.9600
C22—C231.372 (3)C50—C551.375 (4)
C22—C271.380 (4)C50—C511.380 (3)
C23—C241.368 (4)C51—C521.378 (4)
C23—H230.9300C51—H510.9300
C24—C251.374 (4)C52—C531.377 (4)
C24—H240.9300C52—H520.9300
C25—C261.384 (4)C53—C541.380 (4)
C25—C281.508 (4)C53—C561.508 (4)
C26—C271.375 (4)C54—C551.371 (4)
C26—H260.9300C54—H540.9300
C27—H270.9300C55—H550.9300
C28—H28A0.9600C56—H56A0.9600
C28—H28B0.9600C56—H56B0.9600
C28—H28C0.9600C56—H56C0.9600
O5—S1—O6118.08 (13)O12—S2—O11117.53 (13)
O5—S1—O4108.80 (11)O12—S2—O10110.02 (11)
O6—S1—O4109.34 (11)O11—S2—O10109.16 (11)
O5—S1—C22110.02 (12)O12—S2—C50109.36 (13)
O6—S1—C22109.45 (13)O11—S2—C50110.53 (12)
O4—S1—C2299.56 (10)O10—S2—C5098.59 (11)
C16—O2—C1762.18 (18)C44—O8—C4562.04 (19)
C11—O4—S1117.49 (13)C39—O10—S2118.57 (14)
C2—C1—C10114.2 (3)C30—C29—C38114.3 (2)
C2—C1—H1A108.7C30—C29—H29A108.7
C10—C1—H1A108.7C38—C29—H29A108.7
C2—C1—H1B108.7C30—C29—H29B108.7
C10—C1—H1B108.7C38—C29—H29B108.7
H1A—C1—H1B107.6H29A—C29—H29B107.6
C3—C2—C1110.8 (3)C31—C30—C29111.6 (3)
C3—C2—H2A109.5C31—C30—H30A109.3
C1—C2—H2A109.5C29—C30—H30A109.3
C3—C2—H2B109.5C31—C30—H30B109.3
C1—C2—H2B109.5C29—C30—H30B109.3
H2A—C2—H2B108.1H30A—C30—H30B108.0
O1—C3—C4122.2 (4)O7—C31—C32121.7 (3)
O1—C3—C2123.2 (4)O7—C31—C30123.2 (3)
C4—C3—C2114.5 (3)C32—C31—C30115.0 (3)
C5—C4—C3124.6 (3)C33—C32—C31124.6 (3)
C5—C4—H4117.7C33—C32—H32117.7
C3—C4—H4117.7C31—C32—H32117.7
C4—C5—C6119.9 (3)C32—C33—C34120.1 (3)
C4—C5—C10123.1 (3)C32—C33—C38123.0 (3)
C6—C5—C10117.0 (3)C34—C33—C38117.0 (2)
C5—C6—C7112.0 (3)C33—C34—C35113.0 (2)
C5—C6—H6A109.2C33—C34—H34A109.0
C7—C6—H6A109.2C35—C34—H34A109.0
C5—C6—H6B109.2C33—C34—H34B109.0
C7—C6—H6B109.2C35—C34—H34B109.0
H6A—C6—H6B107.9H34A—C34—H34B107.8
C6—C7—C8111.6 (3)C34—C35—C36110.8 (2)
C6—C7—H7A109.3C34—C35—H35A109.5
C8—C7—H7A109.3C36—C35—H35A109.5
C6—C7—H7B109.3C34—C35—H35B109.5
C8—C7—H7B109.3C36—C35—H35B109.5
H7A—C7—H7B108.0H35A—C35—H35B108.1
C14—C8—C7111.4 (2)C35—C36—C42112.0 (2)
C14—C8—C9109.4 (2)C35—C36—C37109.6 (2)
C7—C8—C9109.9 (2)C42—C36—C37109.4 (2)
C14—C8—H8108.7C35—C36—H36108.6
C7—C8—H8108.7C42—C36—H36108.6
C9—C8—H8108.7C37—C36—H36108.6
C11—C9—C8110.40 (19)C39—C37—C36111.8 (2)
C11—C9—C10115.4 (2)C39—C37—C38114.48 (19)
C8—C9—C10112.0 (2)C36—C37—C38111.5 (2)
C11—C9—H9106.1C39—C37—H37106.1
C8—C9—H9106.1C36—C37—H37106.1
C10—C9—H9106.1C38—C37—H37106.1
C5—C10—C1109.3 (2)C33—C38—C48108.2 (2)
C5—C10—C20108.8 (2)C33—C38—C29109.7 (2)
C1—C10—C20109.2 (2)C48—C38—C29109.2 (2)
C5—C10—C9107.4 (2)C33—C38—C37107.8 (2)
C1—C10—C9111.0 (2)C48—C38—C37110.8 (2)
C20—C10—C9111.1 (2)C29—C38—C37111.2 (2)
O4—C11—C12105.22 (18)O10—C39—C40105.29 (18)
O4—C11—C9106.97 (17)O10—C39—C37107.00 (18)
C12—C11—C9116.3 (2)C40—C39—C37116.0 (2)
O4—C11—H11109.4O10—C39—H39109.5
C12—C11—H11109.4C40—C39—H39109.5
C9—C11—H11109.4C37—C39—H39109.5
C13—C12—C11111.1 (2)C41—C40—C39111.0 (2)
C13—C12—H12A109.4C41—C40—H40A109.4
C11—C12—H12A109.4C39—C40—H40A109.4
C13—C12—H12B109.4C41—C40—H40B109.4
C11—C12—H12B109.4C39—C40—H40B109.4
H12A—C12—H12B108.0H40A—C40—H40B108.0
C12—C13—C17116.7 (2)C40—C41—C42107.3 (2)
C12—C13—C14106.19 (19)C40—C41—C45116.0 (2)
C17—C13—C14101.7 (2)C42—C41—C45102.7 (2)
C12—C13—C21111.8 (2)C40—C41—C49111.0 (2)
C17—C13—C21106.9 (2)C42—C41—C49112.7 (2)
C14—C13—C21113.3 (2)C45—C41—C49107.0 (2)
C8—C14—C13113.0 (2)C41—C42—C36113.1 (2)
C8—C14—C15121.2 (2)C41—C42—C43103.6 (2)
C13—C14—C15103.9 (2)C36—C42—C43121.7 (2)
C8—C14—H14105.9C41—C42—H42105.8
C13—C14—H14105.9C36—C42—H42105.8
C15—C14—H14105.9C43—C42—H42105.8
C16—C15—C14101.8 (2)C44—C43—C42101.8 (3)
C16—C15—H15A111.4C44—C43—H43A111.4
C14—C15—H15A111.4C42—C43—H43A111.4
C16—C15—H15B111.4C44—C43—H43B111.4
C14—C15—H15B111.4C42—C43—H43B111.4
H15A—C15—H15B109.3H43A—C43—H43B109.3
O2—C16—C1759.66 (18)O8—C44—C4559.99 (19)
O2—C16—C15113.5 (3)O8—C44—C43113.2 (3)
C17—C16—C15109.5 (2)C45—C44—C43109.7 (2)
O2—C16—H16119.9O8—C44—H44119.9
C17—C16—H16119.9C45—C44—H44119.9
C15—C16—H16119.9C43—C44—H44119.9
O2—C17—C1658.16 (19)O8—C45—C4457.97 (18)
O2—C17—C18112.5 (2)O8—C45—C46112.6 (2)
C16—C17—C18121.9 (2)C44—C45—C46125.2 (3)
O2—C17—C13114.4 (2)O8—C45—C41113.8 (2)
C16—C17—C13106.8 (2)C44—C45—C41106.1 (2)
C18—C17—C13124.8 (3)C46—C45—C41123.5 (2)
O3—C18—C17121.8 (3)O9—C46—C45120.5 (3)
O3—C18—C19121.9 (3)O9—C46—C47121.4 (3)
C17—C18—C19116.3 (3)C45—C46—C47117.9 (3)
C18—C19—H19A109.5C46—C47—H47A109.5
C18—C19—H19B109.5C46—C47—H47B109.5
H19A—C19—H19B109.5H47A—C47—H47B109.5
C18—C19—H19C109.5C46—C47—H47C109.5
H19A—C19—H19C109.5H47A—C47—H47C109.5
H19B—C19—H19C109.5H47B—C47—H47C109.5
C10—C20—H20A109.5C38—C48—H48A109.5
C10—C20—H20B109.5C38—C48—H48B109.5
H20A—C20—H20B109.5H48A—C48—H48B109.5
C10—C20—H20C109.5C38—C48—H48C109.5
H20A—C20—H20C109.5H48A—C48—H48C109.5
H20B—C20—H20C109.5H48B—C48—H48C109.5
C13—C21—H21A109.5C41—C49—H49A109.5
C13—C21—H21B109.5C41—C49—H49B109.5
H21A—C21—H21B109.5H49A—C49—H49B109.5
C13—C21—H21C109.5C41—C49—H49C109.5
H21A—C21—H21C109.5H49A—C49—H49C109.5
H21B—C21—H21C109.5H49B—C49—H49C109.5
C23—C22—C27120.4 (2)C55—C50—C51120.8 (3)
C23—C22—S1120.6 (2)C55—C50—S2118.4 (2)
C27—C22—S1118.98 (18)C51—C50—S2120.6 (2)
C24—C23—C22119.5 (3)C52—C51—C50118.9 (3)
C24—C23—H23120.3C52—C51—H51120.6
C22—C23—H23120.3C50—C51—H51120.6
C23—C24—C25121.7 (3)C53—C52—C51121.5 (3)
C23—C24—H24119.2C53—C52—H52119.2
C25—C24—H24119.2C51—C52—H52119.2
C24—C25—C26118.1 (2)C52—C53—C54117.9 (3)
C24—C25—C28121.9 (3)C52—C53—C56120.6 (3)
C26—C25—C28119.9 (3)C54—C53—C56121.4 (3)
C27—C26—C25121.1 (3)C55—C54—C53121.9 (3)
C27—C26—H26119.4C55—C54—H54119.0
C25—C26—H26119.4C53—C54—H54119.0
C26—C27—C22119.2 (2)C54—C55—C50118.8 (3)
C26—C27—H27120.4C54—C55—H55120.6
C22—C27—H27120.4C50—C55—H55120.6
C25—C28—H28A109.5C53—C56—H56A109.5
C25—C28—H28B109.5C53—C56—H56B109.5
H28A—C28—H28B109.5H56A—C56—H56B109.5
C25—C28—H28C109.5C53—C56—H56C109.5
H28A—C28—H28C109.5H56A—C56—H56C109.5
H28B—C28—H28C109.5H56B—C56—H56C109.5
O5—S1—O4—C1153.86 (18)O12—S2—O10—C3974.52 (18)
O6—S1—O4—C1176.41 (18)O11—S2—O10—C3955.82 (18)
C22—S1—O4—C11168.95 (17)C50—S2—O10—C39171.16 (16)
C10—C1—C2—C357.8 (4)C38—C29—C30—C3155.7 (3)
C1—C2—C3—O1143.5 (3)C29—C30—C31—O7145.5 (4)
C1—C2—C3—C439.1 (4)C29—C30—C31—C3238.2 (4)
O1—C3—C4—C5174.3 (3)O7—C31—C32—C33175.2 (3)
C2—C3—C4—C58.3 (5)C30—C31—C32—C338.5 (5)
C3—C4—C5—C6171.6 (3)C31—C32—C33—C34173.4 (3)
C3—C4—C5—C107.2 (5)C31—C32—C33—C386.2 (5)
C4—C5—C6—C7129.0 (3)C32—C33—C34—C35129.7 (3)
C10—C5—C6—C752.1 (4)C38—C33—C34—C3550.7 (3)
C5—C6—C7—C853.3 (4)C33—C34—C35—C3653.3 (3)
C6—C7—C8—C14178.4 (2)C34—C35—C36—C42180.0 (2)
C6—C7—C8—C957.1 (3)C34—C35—C36—C3758.4 (3)
C14—C8—C9—C1149.2 (3)C35—C36—C37—C39170.6 (2)
C7—C8—C9—C11171.8 (2)C42—C36—C37—C3947.5 (3)
C14—C8—C9—C10179.2 (2)C35—C36—C37—C3859.8 (3)
C7—C8—C9—C1058.2 (3)C42—C36—C37—C38177.1 (2)
C4—C5—C10—C19.9 (4)C32—C33—C38—C48108.9 (3)
C6—C5—C10—C1171.2 (3)C34—C33—C38—C4870.7 (3)
C4—C5—C10—C20109.3 (3)C32—C33—C38—C2910.1 (4)
C6—C5—C10—C2069.5 (3)C34—C33—C38—C29170.3 (2)
C4—C5—C10—C9130.4 (3)C32—C33—C38—C37131.2 (3)
C6—C5—C10—C950.7 (3)C34—C33—C38—C3749.1 (3)
C2—C1—C10—C541.7 (3)C30—C29—C38—C3340.3 (3)
C2—C1—C10—C2077.2 (3)C30—C29—C38—C4878.1 (3)
C2—C1—C10—C9160.0 (2)C30—C29—C38—C37159.4 (2)
C11—C9—C10—C5179.6 (2)C39—C37—C38—C33178.7 (2)
C8—C9—C10—C553.0 (3)C36—C37—C38—C3353.1 (3)
C11—C9—C10—C160.1 (3)C39—C37—C38—C4863.1 (3)
C8—C9—C10—C1172.5 (2)C36—C37—C38—C4865.1 (3)
C11—C9—C10—C2061.6 (3)C39—C37—C38—C2958.5 (3)
C8—C9—C10—C2065.8 (3)C36—C37—C38—C29173.3 (2)
S1—O4—C11—C1288.8 (2)S2—O10—C39—C4085.4 (2)
S1—O4—C11—C9146.90 (16)S2—O10—C39—C37150.63 (15)
C8—C9—C11—O4163.77 (19)C36—C37—C39—O10162.36 (18)
C10—C9—C11—O468.0 (2)C38—C37—C39—O1069.6 (2)
C8—C9—C11—C1246.6 (3)C36—C37—C39—C4045.3 (3)
C10—C9—C11—C12174.8 (2)C38—C37—C39—C40173.3 (2)
O4—C11—C12—C13170.19 (19)O10—C39—C40—C41168.66 (19)
C9—C11—C12—C1352.0 (3)C37—C39—C40—C4150.6 (3)
C11—C12—C13—C17169.6 (2)C39—C40—C41—C4257.2 (3)
C11—C12—C13—C1457.1 (3)C39—C40—C41—C45171.3 (2)
C11—C12—C13—C2166.9 (3)C39—C40—C41—C4966.3 (3)
C7—C8—C14—C13176.8 (2)C40—C41—C42—C3664.5 (3)
C9—C8—C14—C1361.5 (3)C45—C41—C42—C36172.7 (2)
C7—C8—C14—C1552.7 (3)C49—C41—C42—C3658.0 (3)
C9—C8—C14—C15174.3 (2)C40—C41—C42—C43161.9 (2)
C12—C13—C14—C865.0 (3)C45—C41—C42—C4339.1 (3)
C17—C13—C14—C8172.4 (2)C49—C41—C42—C4375.6 (3)
C21—C13—C14—C858.0 (3)C35—C36—C42—C41178.6 (2)
C12—C13—C14—C15161.8 (2)C37—C36—C42—C4159.7 (3)
C17—C13—C14—C1539.2 (3)C35—C36—C42—C4354.4 (3)
C21—C13—C14—C1575.1 (3)C37—C36—C42—C43176.1 (2)
C8—C14—C15—C16166.1 (3)C41—C42—C43—C4437.4 (3)
C13—C14—C15—C1637.8 (3)C36—C42—C43—C44165.9 (3)
C17—O2—C16—C1599.7 (3)C45—O8—C44—C43100.2 (3)
C14—C15—C16—O242.5 (3)C42—C43—C44—O843.2 (3)
C14—C15—C16—C1722.0 (3)C42—C43—C44—C4521.7 (3)
C16—O2—C17—C18114.6 (3)C44—O8—C45—C46118.4 (3)
C16—O2—C17—C1395.3 (3)C44—O8—C45—C4194.8 (3)
C15—C16—C17—O2106.4 (3)C43—C44—C45—O8106.0 (3)
O2—C16—C17—C1898.3 (3)O8—C44—C45—C4696.6 (3)
C15—C16—C17—C18155.3 (3)C43—C44—C45—C46157.4 (3)
O2—C16—C17—C13108.7 (2)O8—C44—C45—C41108.3 (2)
C15—C16—C17—C132.3 (3)C43—C44—C45—C412.3 (3)
C12—C13—C17—O278.5 (3)C40—C41—C45—O880.9 (3)
C14—C13—C17—O236.5 (3)C42—C41—C45—O835.9 (3)
C21—C13—C17—O2155.5 (2)C49—C41—C45—O8154.6 (2)
C12—C13—C17—C16140.6 (2)C40—C41—C45—C44142.5 (2)
C14—C13—C17—C1625.6 (3)C42—C41—C45—C4425.7 (3)
C21—C13—C17—C1693.4 (3)C49—C41—C45—C4493.0 (3)
C12—C13—C17—C1867.4 (3)C40—C41—C45—C4661.9 (3)
C14—C13—C17—C18177.6 (2)C42—C41—C45—C46178.6 (3)
C21—C13—C17—C1858.6 (3)C49—C41—C45—C4662.6 (3)
O2—C17—C18—O3153.0 (3)O8—C45—C46—O9153.6 (3)
C16—C17—C18—O3141.5 (3)C44—C45—C46—O9140.5 (3)
C13—C17—C18—O36.6 (4)C41—C45—C46—O910.5 (5)
O2—C17—C18—C1925.2 (4)O8—C45—C46—C4722.7 (4)
C16—C17—C18—C1940.3 (4)C44—C45—C46—C4743.2 (5)
C13—C17—C18—C19171.7 (3)C41—C45—C46—C47165.8 (3)
O5—S1—C22—C235.3 (3)O12—S2—C50—C5535.5 (3)
O6—S1—C22—C23136.6 (2)O11—S2—C50—C55166.4 (2)
O4—S1—C22—C23108.9 (2)O10—S2—C50—C5579.3 (2)
O5—S1—C22—C27172.1 (2)O12—S2—C50—C51140.9 (2)
O6—S1—C22—C2740.8 (2)O11—S2—C50—C5110.0 (3)
O4—S1—C22—C2773.7 (2)O10—S2—C50—C51104.3 (2)
C27—C22—C23—C241.2 (4)C55—C50—C51—C523.1 (4)
S1—C22—C23—C24176.1 (2)S2—C50—C51—C52173.2 (2)
C22—C23—C24—C250.4 (5)C50—C51—C52—C531.4 (5)
C23—C24—C25—C261.2 (5)C51—C52—C53—C541.7 (5)
C23—C24—C25—C28176.7 (3)C51—C52—C53—C56175.4 (3)
C24—C25—C26—C272.0 (5)C52—C53—C54—C553.3 (5)
C28—C25—C26—C27175.9 (3)C56—C53—C54—C55173.8 (3)
C25—C26—C27—C221.2 (5)C53—C54—C55—C501.7 (5)
C23—C22—C27—C260.4 (4)C51—C50—C55—C541.6 (4)
S1—C22—C27—C26177.0 (2)S2—C50—C55—C54174.8 (2)
 

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