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The title compound, C27H48, is a steroid derivative composed of a saturated-carbon fused-ring framework with two methyl substituents and an alkyl side chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802004786/bt6125sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802004786/bt6125Isup2.hkl
Contains datablock I

CCDC reference: 183809

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.062
  • wR factor = 0.137
  • Data-to-parameter ratio = 18.6

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
DIFMN_02 Alert B The minimum difference density is < -0.1*ZMAX*1.00 _refine_diff_density_min given = -0.624 Test value = -0.600 DIFMX_01 Alert B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.629 Test value = 0.600
Yellow Alert Alert Level C:
DIFMN_03 Alert C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX_02 Alert C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. STRVAL_01 From the CIF: _refine_ls_abs_structure_Flack 2.000 From the CIF: _refine_ls_abs_structure_Flack_su 5.000 Alert C Chirality of atom sites is inverted? General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 9278 Count of symmetry unique reflns 5659 Completeness (_total/calc) 163.95% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3619 Fraction of Friedel pairs measured 0.640 Are heavy atom types Z>Si present no ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases.
0 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
3 Alert Level C = Please check

Computing details top

Data collection: DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998); cell refinement: DENZO and COLLECT; data reduction: DENZO and COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1990).

(I) top
Crystal data top
C27H48F(000) = 840
Mr = 372.65Dx = 1.055 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
a = 11.3936 (3) ÅCell parameters from 6151 reflections
b = 10.8972 (3) Åθ = 2.9–27.5°
c = 19.5047 (7) ŵ = 0.06 mm1
β = 104.2390 (11)°T = 120 K
V = 2347.27 (12) Å3Plate, colourless
Z = 40.4 × 0.35 × 0.04 mm
Data collection top
Nonius KappaCCD
diffractometer
5989 reflections with I > 2σ(I)
Radiation source: Nonius FR591 rotating anodeRint = 0.076
φ and ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(SORTAV; Blessing, 1997)
h = 1414
Tmin = 0.977, Tmax = 0.998k = 1411
15024 measured reflectionsl = 2525
9278 independent reflections
Refinement top
Refinement on F2 w = 1/[σ2(Fo2) + (0.0563P)2]
where P = (Fo2 + 2Fc2)/3
Least-squares matrix: full(Δ/σ)max = 0.025
R[F2 > 2σ(F2)] = 0.062Δρmax = 0.63 e Å3
wR(F2) = 0.137Δρmin = 0.62 e Å3
S = 0.99Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
9278 reflectionsExtinction coefficient: 0.047 (2)
498 parametersAbsolute structure: (Flack, 1983)
1 restraintAbsolute structure parameter: 2 (5)
H-atom parameters constrained
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C1A0.4704 (2)0.5206 (2)0.88447 (13)0.0282 (6)
H1A10.38840.50890.85330.034*
H1A20.52190.45240.87530.034*
C2A0.4624 (3)0.5137 (3)0.96141 (13)0.0323 (7)
H2A10.40490.57660.96990.039*
H2A20.43130.43210.97060.039*
C3A0.5861 (3)0.5346 (3)1.01191 (14)0.0324 (7)
H3A10.57790.53491.06130.039*
H3A20.64140.46691.0070.039*
C4A0.6391 (3)0.6565 (3)0.99577 (14)0.0320 (7)
H4A10.72140.66631.0270.038*
H4A20.58830.72451.00590.038*
C5A0.6460 (3)0.6641 (2)0.91858 (13)0.0282 (7)
H5A0.69930.59480.91150.034*
C6A0.7070 (3)0.7804 (3)0.90200 (14)0.0322 (7)
H6A10.78580.79020.93680.039*
H6A20.65590.8520.90640.039*
C7A0.7274 (2)0.7772 (3)0.82729 (13)0.0295 (7)
H7A10.79030.71530.82570.035*
H7A20.75810.85820.81660.035*
C8A0.6120 (2)0.7464 (2)0.77013 (13)0.0222 (6)
H8A0.55550.81790.76490.027*
C9A0.5474 (2)0.6326 (2)0.79043 (13)0.0230 (6)
H9A0.60520.56270.79310.028*
C10A0.5225 (2)0.6426 (2)0.86510 (13)0.0230 (6)
C11A0.4357 (2)0.6002 (3)0.73069 (13)0.0277 (7)
H11A0.39970.52310.7430.033*
H11B0.37450.66590.7270.033*
C12A0.4656 (3)0.5846 (2)0.65899 (14)0.0289 (7)
H12A0.38980.56880.62250.035*
H12B0.51870.51210.66090.035*
C13A0.5285 (2)0.6972 (2)0.63748 (13)0.0212 (6)
C14A0.6410 (2)0.7223 (2)0.69891 (13)0.0230 (6)
H14A0.68980.6450.70510.028*
C15A0.7138 (3)0.8163 (2)0.66878 (14)0.0288 (7)
H15A0.80060.81330.69390.035*
H15B0.68280.90040.67220.035*
C16A0.6948 (2)0.7765 (2)0.59073 (13)0.0253 (6)
H16A0.76980.73920.58310.03*
H16B0.67360.84840.55910.03*
C17A0.5903 (2)0.6817 (2)0.57488 (13)0.0224 (6)
H17A0.62860.59860.58010.027*
C18A0.4318 (3)0.7463 (3)0.86726 (15)0.0323 (7)
H18A0.35240.72470.83680.048*
H18B0.46040.82270.85040.048*
H18C0.42470.75740.91590.048*
C19A0.4422 (3)0.8075 (2)0.62386 (14)0.0311 (7)
H19A0.48370.87840.60970.047*
H19B0.41710.82720.66720.047*
H19C0.37070.78730.5860.047*
C20A0.5113 (2)0.6902 (2)0.49847 (13)0.0243 (6)
H20A0.47470.77410.49190.029*
C21A0.4081 (3)0.5977 (3)0.48527 (14)0.0349 (7)
H21A0.44090.51530.49770.052*
H21B0.36490.59950.43520.052*
H21C0.35210.61870.51440.052*
C22A0.5871 (3)0.6740 (3)0.44435 (13)0.0286 (7)
H22A0.65650.73150.45620.034*
H22B0.62030.58960.44850.034*
C23A0.5181 (3)0.6959 (3)0.36776 (14)0.0295 (7)
H23A0.45080.63610.35530.035*
H23B0.48190.7790.36410.035*
C24A0.5944 (3)0.6851 (3)0.31424 (14)0.0321 (7)
H24A0.62840.60120.31710.039*
H24B0.66320.74290.32790.039*
C25A0.5287 (3)0.7106 (2)0.23769 (13)0.0283 (7)
H25A0.48860.79250.23610.034*
C26A0.4306 (3)0.6164 (3)0.20829 (16)0.0458 (9)
H26A0.37060.61680.23670.069*
H26B0.46710.53470.210.069*
H26C0.39080.63710.15920.069*
C27A0.6181 (3)0.7178 (3)0.19120 (15)0.0427 (8)
H27A0.57440.73680.14250.064*
H27B0.65970.63890.19220.064*
H27C0.67770.78240.2090.064*
C1B1.1012 (3)0.6048 (2)0.90578 (13)0.0299 (7)
H1B11.17840.61820.89230.036*
H1B21.04790.67590.88850.036*
C2B1.1267 (3)0.5999 (3)0.98673 (13)0.0355 (7)
H2B11.18790.53571.00490.043*
H2B21.16040.67961.00670.043*
C3B1.0133 (3)0.5725 (3)1.01076 (15)0.0365 (8)
H3B10.95690.64290.99890.044*
H3B21.03440.56211.06280.044*
C4B0.9504 (3)0.4568 (3)0.97603 (14)0.0314 (7)
H4B10.8730.44590.98970.038*
H4B21.00210.38460.99320.038*
C5B0.9257 (3)0.4638 (2)0.89549 (13)0.0256 (6)
H5B0.8730.53740.88130.031*
C6B0.8524 (2)0.3550 (3)0.85885 (13)0.0283 (7)
H6B10.77830.34610.87640.034*
H6B20.90070.2790.87080.034*
C7B0.8168 (2)0.3712 (3)0.77871 (13)0.0279 (7)
H7B10.7570.43870.76640.033*
H7B20.77750.29510.75660.033*
C8B0.9258 (2)0.4002 (2)0.74852 (13)0.0224 (6)
H8B0.97950.32640.75490.027*
C9B0.9996 (2)0.5092 (2)0.78775 (13)0.0232 (6)
H9B0.94320.5810.78060.028*
C10B1.0409 (2)0.4880 (2)0.86918 (13)0.0242 (6)
C11B1.1032 (2)0.5444 (3)0.75338 (13)0.0278 (7)
H11C1.14140.6210.77550.033*
H11D1.16540.4790.76340.033*
C12B1.0623 (3)0.5633 (2)0.67323 (13)0.0294 (7)
H12C1.13430.57850.65450.035*
H12D1.00990.63680.66320.035*
C13B0.9928 (2)0.4523 (2)0.63488 (13)0.0222 (6)
C14B0.8871 (2)0.4302 (2)0.66984 (13)0.0228 (6)
H14B0.84110.50910.66570.027*
C15B0.8050 (3)0.3390 (3)0.62063 (13)0.0296 (7)
H15C0.72030.34560.62470.035*
H15D0.83350.25370.63130.035*
C16B0.8158 (2)0.3783 (2)0.54605 (13)0.0266 (6)
H16C0.73950.41710.51960.032*
H16D0.83190.30590.51910.032*
C17B0.9224 (2)0.4713 (2)0.55634 (13)0.0238 (6)
H17B0.88640.55540.55270.029*
C18B1.1309 (2)0.3801 (2)0.88712 (13)0.0285 (7)
H18D1.20630.40180.87440.043*
H18E1.09550.30720.86040.043*
H18F1.14810.36270.93790.043*
C19B1.0750 (2)0.3399 (3)0.64091 (14)0.0324 (7)
H19D1.02870.27080.61570.049*
H19E1.10610.31830.69090.049*
H19F1.14290.35860.62010.049*
C20B0.9917 (3)0.4603 (3)0.49831 (14)0.0277 (7)
H20B1.02610.37560.50060.033*
C21B1.0968 (3)0.5508 (3)0.51034 (15)0.0502 (10)
H21D1.15770.52820.55340.075*
H21E1.0670.63380.51550.075*
H21F1.13340.54840.46980.075*
C22B0.9080 (3)0.4782 (3)0.42417 (13)0.0286 (7)
H22C0.83710.42330.41880.034*
H22D0.8780.56380.41960.034*
C23B0.9700 (3)0.4517 (3)0.36461 (14)0.0308 (7)
H23C1.00320.36730.37060.037*
H23D1.03890.50890.3690.037*
C24B0.8867 (3)0.4637 (3)0.29021 (13)0.0318 (7)
H24C0.81890.40480.28550.038*
H24D0.85170.54730.28470.038*
C25B0.9489 (2)0.4406 (2)0.23059 (13)0.0256 (6)
H25B0.98780.35780.23810.031*
C26B1.0467 (3)0.5347 (3)0.23022 (14)0.0330 (7)
H26D1.010.61630.22120.05*
H26E1.08760.51420.1930.05*
H26F1.10570.53450.27620.05*
C27B0.8572 (3)0.4402 (3)0.15897 (14)0.0379 (8)
H27D0.8980.41820.12190.057*
H27E0.82120.52210.14930.057*
H27F0.79340.38020.15960.057*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1A0.0274 (16)0.0316 (15)0.0253 (16)0.0052 (13)0.0061 (12)0.0015 (12)
C2A0.0370 (18)0.0336 (16)0.0269 (16)0.0070 (14)0.0089 (13)0.0027 (12)
C3A0.0375 (18)0.0367 (17)0.0238 (16)0.0044 (15)0.0092 (14)0.0034 (13)
C4A0.0342 (18)0.0362 (18)0.0239 (16)0.0057 (14)0.0040 (13)0.0000 (12)
C5A0.0310 (17)0.0275 (16)0.0253 (16)0.0011 (13)0.0056 (13)0.0007 (11)
C6A0.0346 (18)0.0339 (16)0.0254 (17)0.0076 (14)0.0023 (14)0.0001 (12)
C7A0.0322 (17)0.0281 (15)0.0277 (17)0.0077 (13)0.0063 (13)0.0004 (12)
C8A0.0248 (15)0.0195 (14)0.0210 (15)0.0001 (12)0.0034 (12)0.0009 (10)
C9A0.0233 (15)0.0248 (14)0.0213 (15)0.0014 (12)0.0062 (12)0.0032 (11)
C10A0.0217 (15)0.0249 (14)0.0227 (15)0.0030 (12)0.0056 (12)0.0005 (11)
C11A0.0260 (16)0.0334 (16)0.0244 (16)0.0084 (13)0.0078 (13)0.0009 (12)
C12A0.0291 (17)0.0333 (16)0.0228 (15)0.0068 (14)0.0033 (13)0.0017 (12)
C13A0.0182 (14)0.0259 (14)0.0192 (14)0.0004 (12)0.0042 (11)0.0001 (11)
C14A0.0211 (15)0.0192 (14)0.0272 (16)0.0001 (12)0.0032 (12)0.0009 (11)
C15A0.0282 (16)0.0314 (16)0.0269 (16)0.0076 (13)0.0072 (13)0.0003 (12)
C16A0.0218 (15)0.0288 (15)0.0255 (16)0.0010 (13)0.0060 (12)0.0033 (11)
C17A0.0220 (15)0.0223 (14)0.0221 (15)0.0027 (12)0.0041 (12)0.0014 (11)
C18A0.0340 (18)0.0353 (17)0.0291 (17)0.0063 (14)0.0107 (14)0.0014 (13)
C19A0.0305 (17)0.0356 (17)0.0263 (17)0.0064 (14)0.0054 (13)0.0004 (12)
C20A0.0259 (15)0.0260 (15)0.0206 (15)0.0004 (13)0.0053 (12)0.0012 (11)
C21A0.0347 (18)0.0469 (19)0.0226 (16)0.0074 (15)0.0062 (14)0.0042 (13)
C22A0.0274 (16)0.0342 (17)0.0253 (16)0.0004 (13)0.0083 (13)0.0006 (12)
C23A0.0304 (17)0.0340 (16)0.0260 (16)0.0040 (14)0.0102 (13)0.0042 (12)
C24A0.0336 (17)0.0390 (17)0.0265 (17)0.0018 (14)0.0126 (13)0.0033 (13)
C25A0.0363 (17)0.0266 (15)0.0241 (16)0.0050 (13)0.0111 (13)0.0018 (11)
C26A0.058 (2)0.0427 (19)0.0331 (19)0.0035 (17)0.0037 (16)0.0029 (14)
C27A0.054 (2)0.049 (2)0.0283 (18)0.0070 (17)0.0167 (16)0.0069 (14)
C1B0.0345 (17)0.0309 (16)0.0243 (16)0.0039 (14)0.0075 (13)0.0005 (12)
C2B0.047 (2)0.0362 (17)0.0228 (17)0.0049 (15)0.0064 (14)0.0057 (12)
C3B0.051 (2)0.0362 (17)0.0244 (17)0.0012 (15)0.0125 (15)0.0001 (12)
C4B0.0374 (18)0.0348 (17)0.0238 (16)0.0023 (14)0.0107 (13)0.0033 (12)
C5B0.0304 (16)0.0271 (15)0.0206 (15)0.0016 (13)0.0091 (12)0.0030 (11)
C6B0.0295 (17)0.0345 (16)0.0226 (15)0.0018 (14)0.0097 (13)0.0037 (12)
C7B0.0263 (16)0.0308 (15)0.0279 (16)0.0037 (13)0.0092 (13)0.0027 (12)
C8B0.0222 (15)0.0243 (15)0.0205 (15)0.0000 (12)0.0048 (12)0.0023 (11)
C9B0.0247 (15)0.0221 (14)0.0238 (15)0.0021 (12)0.0078 (12)0.0014 (11)
C10B0.0280 (16)0.0238 (15)0.0214 (15)0.0004 (12)0.0070 (12)0.0003 (11)
C11B0.0297 (17)0.0327 (16)0.0208 (15)0.0072 (13)0.0063 (12)0.0021 (12)
C12B0.0298 (17)0.0352 (17)0.0236 (16)0.0092 (13)0.0076 (13)0.0003 (12)
C13B0.0206 (15)0.0289 (15)0.0169 (14)0.0007 (13)0.0042 (11)0.0005 (11)
C14B0.0209 (15)0.0238 (14)0.0235 (15)0.0001 (12)0.0048 (12)0.0036 (11)
C15B0.0278 (16)0.0360 (17)0.0235 (16)0.0085 (14)0.0038 (13)0.0018 (12)
C16B0.0249 (15)0.0312 (15)0.0224 (15)0.0005 (13)0.0035 (12)0.0006 (11)
C17B0.0220 (15)0.0247 (15)0.0237 (15)0.0007 (12)0.0038 (12)0.0001 (11)
C18B0.0285 (17)0.0339 (16)0.0232 (16)0.0013 (13)0.0063 (13)0.0002 (12)
C19B0.0261 (16)0.0475 (19)0.0231 (16)0.0059 (14)0.0050 (13)0.0004 (13)
C20B0.0253 (16)0.0387 (17)0.0194 (15)0.0025 (14)0.0061 (12)0.0011 (12)
C21B0.042 (2)0.083 (3)0.0259 (18)0.0230 (19)0.0092 (16)0.0020 (17)
C22B0.0253 (16)0.0395 (18)0.0212 (16)0.0022 (13)0.0062 (13)0.0003 (12)
C23B0.0328 (18)0.0354 (17)0.0237 (16)0.0033 (15)0.0060 (13)0.0031 (12)
C24B0.0307 (17)0.0443 (18)0.0207 (16)0.0018 (14)0.0068 (13)0.0012 (13)
C25B0.0320 (17)0.0253 (15)0.0193 (15)0.0013 (13)0.0059 (12)0.0000 (11)
C26B0.0395 (19)0.0351 (16)0.0258 (16)0.0021 (15)0.0107 (14)0.0024 (12)
C27B0.0419 (19)0.0496 (19)0.0217 (17)0.0045 (16)0.0069 (14)0.0013 (13)
Geometric parameters (Å, º) top
C1A—C2A1.528 (3)C1B—C2B1.534 (3)
C1A—C10A1.541 (3)C1B—C10B1.536 (4)
C1A—H1A10.99C1B—H1B10.99
C1A—H1A20.99C1B—H1B20.99
C2A—C3A1.525 (4)C2B—C3B1.508 (4)
C2A—H2A10.99C2B—H2B10.99
C2A—H2A20.99C2B—H2B20.99
C3A—C4A1.524 (4)C3B—C4B1.524 (4)
C3A—H3A10.99C3B—H3B10.99
C3A—H3A20.99C3B—H3B20.99
C4A—C5A1.529 (4)C4B—C5B1.528 (4)
C4A—H4A10.99C4B—H4B10.99
C4A—H4A20.99C4B—H4B20.99
C5A—C6A1.518 (4)C5B—C6B1.523 (4)
C5A—C10A1.549 (4)C5B—C10B1.545 (4)
C5A—H5A1.00C5B—H5B1.00
C6A—C7A1.532 (4)C6B—C7B1.525 (3)
C6A—H6A10.99C6B—H6B10.99
C6A—H6A20.99C6B—H6B20.99
C7A—C8A1.538 (3)C7B—C8B1.533 (4)
C7A—H7A10.99C7B—H7B10.99
C7A—H7A20.99C7B—H7B20.99
C8A—C14A1.528 (4)C8B—C14B1.524 (3)
C8A—C9A1.542 (4)C8B—C9B1.545 (4)
C8A—H8A1.00C8B—H8B1.00
C9A—C11A1.540 (3)C9B—C11B1.542 (4)
C9A—C10A1.555 (3)C9B—C10B1.559 (3)
C9A—H9A1.00C9B—H9B1.00
C10A—C18A1.539 (4)C10B—C18B1.543 (4)
C11A—C12A1.528 (3)C11B—C12B1.531 (3)
C11A—H11A0.99C11B—H11C0.99
C11A—H11B0.99C11B—H11D0.99
C12A—C13A1.531 (4)C12B—C13B1.536 (4)
C12A—H12A0.99C12B—H12C0.99
C12A—H12B0.99C12B—H12D0.99
C13A—C19A1.534 (4)C13B—C19B1.528 (4)
C13A—C14A1.549 (4)C13B—C14B1.543 (4)
C13A—C17A1.561 (4)C13B—C17B1.558 (3)
C14A—C15A1.523 (4)C14B—C15B1.530 (4)
C14A—H14A1.00C14B—H14B1.00
C15A—C16A1.546 (4)C15B—C16B1.550 (3)
C15A—H15A0.99C15B—H15C0.99
C15A—H15B0.99C15B—H15D0.99
C16A—C17A1.548 (4)C16B—C17B1.556 (4)
C16A—H16A0.99C16B—H16C0.99
C16A—H16B0.99C16B—H16D0.99
C17A—C20A1.543 (3)C17B—C20B1.535 (4)
C17A—H17A1.00C17B—H17B1.00
C18A—H18A0.98C18B—H18D0.98
C18A—H18B0.98C18B—H18E0.98
C18A—H18C0.98C18B—H18F0.98
C19A—H19A0.98C19B—H19D0.98
C19A—H19B0.98C19B—H19E0.98
C19A—H19C0.98C19B—H19F0.98
C20A—C21A1.521 (4)C20B—C21B1.524 (4)
C20A—C22A1.530 (4)C20B—C22B1.536 (4)
C20A—H20A1.00C20B—H20B1.00
C21A—H21A0.98C21B—H21D0.98
C21A—H21B0.98C21B—H21E0.98
C21A—H21C0.98C21B—H21F0.98
C22A—C23A1.526 (4)C22B—C23B1.528 (4)
C22A—H22A0.99C22B—H22C0.99
C22A—H22B0.99C22B—H22D0.99
C23A—C24A1.519 (4)C23B—C24B1.532 (4)
C23A—H23A0.99C23B—H23C0.99
C23A—H23B0.99C23B—H23D0.99
C24A—C25A1.522 (4)C24B—C25B1.524 (4)
C24A—H24A0.99C24B—H24C0.99
C24A—H24B0.99C24B—H24D0.99
C25A—C26A1.522 (4)C25B—C26B1.516 (4)
C25A—C27A1.523 (4)C25B—C27B1.525 (4)
C25A—H25A1.00C25B—H25B1.00
C26A—H26A0.98C26B—H26D0.98
C26A—H26B0.98C26B—H26E0.98
C26A—H26C0.98C26B—H26F0.98
C27A—H27A0.98C27B—H27D0.98
C27A—H27B0.98C27B—H27E0.98
C27A—H27C0.98C27B—H27F0.98
C2A—C1A—C10A113.8 (2)C2B—C1B—C10B113.5 (2)
C2A—C1A—H1A1108.8C2B—C1B—H1B1108.9
C10A—C1A—H1A1108.8C10B—C1B—H1B1108.9
C2A—C1A—H1A2108.8C2B—C1B—H1B2108.9
C10A—C1A—H1A2108.8C10B—C1B—H1B2108.9
H1A1—C1A—H1A2107.7H1B1—C1B—H1B2107.7
C3A—C2A—C1A111.0 (2)C3B—C2B—C1B111.5 (2)
C3A—C2A—H2A1109.4C3B—C2B—H2B1109.3
C1A—C2A—H2A1109.4C1B—C2B—H2B1109.3
C3A—C2A—H2A2109.4C3B—C2B—H2B2109.3
C1A—C2A—H2A2109.4C1B—C2B—H2B2109.3
H2A1—C2A—H2A2108H2B1—C2B—H2B2108
C4A—C3A—C2A110.3 (2)C2B—C3B—C4B111.7 (2)
C4A—C3A—H3A1109.6C2B—C3B—H3B1109.3
C2A—C3A—H3A1109.6C4B—C3B—H3B1109.3
C4A—C3A—H3A2109.6C2B—C3B—H3B2109.3
C2A—C3A—H3A2109.6C4B—C3B—H3B2109.3
H3A1—C3A—H3A2108.1H3B1—C3B—H3B2107.9
C3A—C4A—C5A111.7 (2)C3B—C4B—C5B111.3 (2)
C3A—C4A—H4A1109.3C3B—C4B—H4B1109.4
C5A—C4A—H4A1109.3C5B—C4B—H4B1109.4
C3A—C4A—H4A2109.3C3B—C4B—H4B2109.4
C5A—C4A—H4A2109.3C5B—C4B—H4B2109.4
H4A1—C4A—H4A2107.9H4B1—C4B—H4B2108
C6A—C5A—C4A113.1 (2)C6B—C5B—C4B112.6 (2)
C6A—C5A—C10A111.7 (2)C6B—C5B—C10B113.0 (2)
C4A—C5A—C10A113.4 (2)C4B—C5B—C10B113.1 (2)
C6A—C5A—H5A106C6B—C5B—H5B105.8
C4A—C5A—H5A106C4B—C5B—H5B105.8
C10A—C5A—H5A106C10B—C5B—H5B105.8
C5A—C6A—C7A111.6 (2)C5B—C6B—C7B111.6 (2)
C5A—C6A—H6A1109.3C5B—C6B—H6B1109.3
C7A—C6A—H6A1109.3C7B—C6B—H6B1109.3
C5A—C6A—H6A2109.3C5B—C6B—H6B2109.3
C7A—C6A—H6A2109.3C7B—C6B—H6B2109.3
H6A1—C6A—H6A2108H6B1—C6B—H6B2108
C6A—C7A—C8A113.1 (2)C6B—C7B—C8B112.4 (2)
C6A—C7A—H7A1109C6B—C7B—H7B1109.1
C8A—C7A—H7A1109C8B—C7B—H7B1109.1
C6A—C7A—H7A2109C6B—C7B—H7B2109.1
C8A—C7A—H7A2109C8B—C7B—H7B2109.1
H7A1—C7A—H7A2107.8H7B1—C7B—H7B2107.9
C14A—C8A—C7A111.0 (2)C14B—C8B—C7B111.7 (2)
C14A—C8A—C9A108.63 (19)C14B—C8B—C9B108.78 (19)
C7A—C8A—C9A111.5 (2)C7B—C8B—C9B111.2 (2)
C14A—C8A—H8A108.5C14B—C8B—H8B108.3
C7A—C8A—H8A108.5C7B—C8B—H8B108.3
C9A—C8A—H8A108.5C9B—C8B—H8B108.3
C11A—C9A—C8A110.3 (2)C11B—C9B—C8B110.9 (2)
C11A—C9A—C10A114.7 (2)C11B—C9B—C10B114.1 (2)
C8A—C9A—C10A113.1 (2)C8B—C9B—C10B112.5 (2)
C11A—C9A—H9A106C11B—C9B—H9B106.2
C8A—C9A—H9A106C8B—C9B—H9B106.2
C10A—C9A—H9A106C10B—C9B—H9B106.2
C18A—C10A—C1A109.0 (2)C1B—C10B—C18B109.3 (2)
C18A—C10A—C5A112.1 (2)C1B—C10B—C5B107.8 (2)
C1A—C10A—C5A107.8 (2)C18B—C10B—C5B111.5 (2)
C18A—C10A—C9A110.8 (2)C1B—C10B—C9B109.8 (2)
C1A—C10A—C9A109.8 (2)C18B—C10B—C9B111.2 (2)
C5A—C10A—C9A107.3 (2)C5B—C10B—C9B107.2 (2)
C12A—C11A—C9A112.9 (2)C12B—C11B—C9B113.8 (2)
C12A—C11A—H11A109C12B—C11B—H11C108.8
C9A—C11A—H11A109C9B—C11B—H11C108.8
C12A—C11A—H11B109C12B—C11B—H11D108.8
C9A—C11A—H11B109C9B—C11B—H11D108.8
H11A—C11A—H11B107.8H11C—C11B—H11D107.7
C11A—C12A—C13A112.7 (2)C11B—C12B—C13B112.5 (2)
C11A—C12A—H12A109C11B—C12B—H12C109.1
C13A—C12A—H12A109C13B—C12B—H12C109.1
C11A—C12A—H12B109C11B—C12B—H12D109.1
C13A—C12A—H12B109C13B—C12B—H12D109.1
H12A—C12A—H12B107.8H12C—C12B—H12D107.8
C12A—C13A—C19A110.6 (2)C19B—C13B—C12B111.1 (2)
C12A—C13A—C14A106.5 (2)C19B—C13B—C14B111.8 (2)
C19A—C13A—C14A111.6 (2)C12B—C13B—C14B105.8 (2)
C12A—C13A—C17A117.3 (2)C19B—C13B—C17B109.9 (2)
C19A—C13A—C17A110.0 (2)C12B—C13B—C17B117.0 (2)
C14A—C13A—C17A100.2 (2)C14B—C13B—C17B100.7 (2)
C15A—C14A—C8A119.7 (2)C8B—C14B—C15B118.3 (2)
C15A—C14A—C13A104.2 (2)C8B—C14B—C13B114.5 (2)
C8A—C14A—C13A114.2 (2)C15B—C14B—C13B104.3 (2)
C15A—C14A—H14A105.9C8B—C14B—H14B106.3
C8A—C14A—H14A105.9C15B—C14B—H14B106.3
C13A—C14A—H14A105.9C13B—C14B—H14B106.3
C14A—C15A—C16A103.5 (2)C14B—C15B—C16B103.4 (2)
C14A—C15A—H15A111.1C14B—C15B—H15C111.1
C16A—C15A—H15A111.1C16B—C15B—H15C111.1
C14A—C15A—H15B111.1C14B—C15B—H15D111.1
C16A—C15A—H15B111.1C16B—C15B—H15D111.1
H15A—C15A—H15B109H15C—C15B—H15D109
C15A—C16A—C17A107.4 (2)C15B—C16B—C17B107.3 (2)
C15A—C16A—H16A110.2C15B—C16B—H16C110.2
C17A—C16A—H16A110.2C17B—C16B—H16C110.2
C15A—C16A—H16B110.2C15B—C16B—H16D110.2
C17A—C16A—H16B110.2C17B—C16B—H16D110.2
H16A—C16A—H16B108.5H16C—C16B—H16D108.5
C20A—C17A—C16A113.0 (2)C20B—C17B—C16B112.4 (2)
C20A—C17A—C13A118.7 (2)C20B—C17B—C13B118.7 (2)
C16A—C17A—C13A104.1 (2)C16B—C17B—C13B103.7 (2)
C20A—C17A—H17A106.8C20B—C17B—H17B107.1
C16A—C17A—H17A106.8C16B—C17B—H17B107.1
C13A—C17A—H17A106.8C13B—C17B—H17B107.1
C10A—C18A—H18A109.5C10B—C18B—H18D109.5
C10A—C18A—H18B109.5C10B—C18B—H18E109.5
H18A—C18A—H18B109.5H18D—C18B—H18E109.5
C10A—C18A—H18C109.5C10B—C18B—H18F109.5
H18A—C18A—H18C109.5H18D—C18B—H18F109.5
H18B—C18A—H18C109.5H18E—C18B—H18F109.5
C13A—C19A—H19A109.5C13B—C19B—H19D109.5
C13A—C19A—H19B109.5C13B—C19B—H19E109.5
H19A—C19A—H19B109.5H19D—C19B—H19E109.5
C13A—C19A—H19C109.5C13B—C19B—H19F109.5
H19A—C19A—H19C109.5H19D—C19B—H19F109.5
H19B—C19A—H19C109.5H19E—C19B—H19F109.5
C21A—C20A—C22A110.5 (2)C21B—C20B—C22B110.2 (2)
C21A—C20A—C17A111.5 (2)C21B—C20B—C17B111.3 (2)
C22A—C20A—C17A111.4 (2)C22B—C20B—C17B111.8 (2)
C21A—C20A—H20A107.7C21B—C20B—H20B107.8
C22A—C20A—H20A107.7C22B—C20B—H20B107.8
C17A—C20A—H20A107.7C17B—C20B—H20B107.8
C20A—C21A—H21A109.5C20B—C21B—H21D109.5
C20A—C21A—H21B109.5C20B—C21B—H21E109.5
H21A—C21A—H21B109.5H21D—C21B—H21E109.5
C20A—C21A—H21C109.5C20B—C21B—H21F109.5
H21A—C21A—H21C109.5H21D—C21B—H21F109.5
H21B—C21A—H21C109.5H21E—C21B—H21F109.5
C23A—C22A—C20A114.5 (2)C23B—C22B—C20B113.3 (2)
C23A—C22A—H22A108.6C23B—C22B—H22C108.9
C20A—C22A—H22A108.6C20B—C22B—H22C108.9
C23A—C22A—H22B108.6C23B—C22B—H22D108.9
C20A—C22A—H22B108.6C20B—C22B—H22D108.9
H22A—C22A—H22B107.6H22C—C22B—H22D107.7
C24A—C23A—C22A114.6 (2)C22B—C23B—C24B114.2 (2)
C24A—C23A—H23A108.6C22B—C23B—H23C108.7
C22A—C23A—H23A108.6C24B—C23B—H23C108.7
C24A—C23A—H23B108.6C22B—C23B—H23D108.7
C22A—C23A—H23B108.6C24B—C23B—H23D108.7
H23A—C23A—H23B107.6H23C—C23B—H23D107.6
C23A—C24A—C25A115.7 (2)C25B—C24B—C23B114.4 (2)
C23A—C24A—H24A108.4C25B—C24B—H24C108.7
C25A—C24A—H24A108.4C23B—C24B—H24C108.7
C23A—C24A—H24B108.4C25B—C24B—H24D108.7
C25A—C24A—H24B108.4C23B—C24B—H24D108.7
H24A—C24A—H24B107.4H24C—C24B—H24D107.6
C26A—C25A—C24A112.7 (2)C26B—C25B—C27B109.7 (2)
C26A—C25A—C27A110.3 (2)C26B—C25B—C24B111.9 (2)
C24A—C25A—C27A110.7 (2)C27B—C25B—C24B110.9 (2)
C26A—C25A—H25A107.6C26B—C25B—H25B108.1
C24A—C25A—H25A107.6C27B—C25B—H25B108.1
C27A—C25A—H25A107.6C24B—C25B—H25B108.1
C25A—C26A—H26A109.5C25B—C26B—H26D109.5
C25A—C26A—H26B109.5C25B—C26B—H26E109.5
H26A—C26A—H26B109.5H26D—C26B—H26E109.5
C25A—C26A—H26C109.5C25B—C26B—H26F109.5
H26A—C26A—H26C109.5H26D—C26B—H26F109.5
H26B—C26A—H26C109.5H26E—C26B—H26F109.5
C25A—C27A—H27A109.5C25B—C27B—H27D109.5
C25A—C27A—H27B109.5C25B—C27B—H27E109.5
H27A—C27A—H27B109.5H27D—C27B—H27E109.5
C25A—C27A—H27C109.5C25B—C27B—H27F109.5
H27A—C27A—H27C109.5H27D—C27B—H27F109.5
H27B—C27A—H27C109.5H27E—C27B—H27F109.5
C10A—C1A—C2A—C3A57.0 (3)C10B—C1B—C2B—C3B55.4 (3)
C1A—C2A—C3A—C4A55.8 (3)C1B—C2B—C3B—C4B53.5 (3)
C2A—C3A—C4A—C5A55.5 (3)C2B—C3B—C4B—C5B54.0 (3)
C3A—C4A—C5A—C6A175.7 (2)C3B—C4B—C5B—C6B174.5 (2)
C3A—C4A—C5A—C10A55.8 (3)C3B—C4B—C5B—C10B55.8 (3)
C4A—C5A—C6A—C7A172.4 (2)C4B—C5B—C6B—C7B173.6 (2)
C10A—C5A—C6A—C7A58.2 (3)C10B—C5B—C6B—C7B56.7 (3)
C5A—C6A—C7A—C8A52.0 (3)C5B—C6B—C7B—C8B52.5 (3)
C6A—C7A—C8A—C14A170.1 (2)C6B—C7B—C8B—C14B173.6 (2)
C6A—C7A—C8A—C9A48.8 (3)C6B—C7B—C8B—C9B51.9 (3)
C14A—C8A—C9A—C11A54.6 (3)C14B—C8B—C9B—C11B52.1 (3)
C7A—C8A—C9A—C11A177.3 (2)C7B—C8B—C9B—C11B175.6 (2)
C14A—C8A—C9A—C10A175.4 (2)C14B—C8B—C9B—C10B178.7 (2)
C7A—C8A—C9A—C10A52.7 (3)C7B—C8B—C9B—C10B55.3 (3)
C2A—C1A—C10A—C18A68.0 (3)C2B—C1B—C10B—C18B67.0 (3)
C2A—C1A—C10A—C5A53.9 (3)C2B—C1B—C10B—C5B54.4 (3)
C2A—C1A—C10A—C9A170.4 (2)C2B—C1B—C10B—C9B170.8 (2)
C6A—C5A—C10A—C18A62.3 (3)C6B—C5B—C10B—C1B175.8 (2)
C4A—C5A—C10A—C18A66.9 (3)C4B—C5B—C10B—C1B54.7 (3)
C6A—C5A—C10A—C1A177.8 (2)C6B—C5B—C10B—C18B64.3 (3)
C4A—C5A—C10A—C1A53.0 (3)C4B—C5B—C10B—C18B65.2 (3)
C6A—C5A—C10A—C9A59.6 (3)C6B—C5B—C10B—C9B57.6 (3)
C4A—C5A—C10A—C9A171.2 (2)C4B—C5B—C10B—C9B172.9 (2)
C11A—C9A—C10A—C18A62.3 (3)C11B—C9B—C10B—C1B58.8 (3)
C8A—C9A—C10A—C18A65.5 (3)C8B—C9B—C10B—C1B173.7 (2)
C11A—C9A—C10A—C1A58.2 (3)C11B—C9B—C10B—C18B62.3 (3)
C8A—C9A—C10A—C1A174.0 (2)C8B—C9B—C10B—C18B65.2 (3)
C11A—C9A—C10A—C5A175.1 (2)C11B—C9B—C10B—C5B175.7 (2)
C8A—C9A—C10A—C5A57.1 (3)C8B—C9B—C10B—C5B56.8 (3)
C8A—C9A—C11A—C12A53.9 (3)C8B—C9B—C11B—C12B50.9 (3)
C10A—C9A—C11A—C12A176.9 (2)C10B—C9B—C11B—C12B179.2 (2)
C9A—C11A—C12A—C13A55.4 (3)C9B—C11B—C12B—C13B54.0 (3)
C11A—C12A—C13A—C19A66.7 (3)C11B—C12B—C13B—C19B66.0 (3)
C11A—C12A—C13A—C14A54.8 (3)C11B—C12B—C13B—C14B55.6 (3)
C11A—C12A—C13A—C17A166.1 (2)C11B—C12B—C13B—C17B166.8 (2)
C7A—C8A—C14A—C15A52.4 (3)C7B—C8B—C14B—C15B52.7 (3)
C9A—C8A—C14A—C15A175.4 (2)C9B—C8B—C14B—C15B175.8 (2)
C7A—C8A—C14A—C13A177.0 (2)C7B—C8B—C14B—C13B176.3 (2)
C9A—C8A—C14A—C13A60.1 (3)C9B—C8B—C14B—C13B60.5 (3)
C12A—C13A—C14A—C15A168.4 (2)C19B—C13B—C14B—C8B60.0 (3)
C19A—C13A—C14A—C15A70.7 (3)C12B—C13B—C14B—C8B61.2 (3)
C17A—C13A—C14A—C15A45.7 (2)C17B—C13B—C14B—C8B176.6 (2)
C12A—C13A—C14A—C8A59.1 (3)C19B—C13B—C14B—C15B70.8 (3)
C19A—C13A—C14A—C8A61.7 (3)C12B—C13B—C14B—C15B168.0 (2)
C17A—C13A—C14A—C8A178.2 (2)C17B—C13B—C14B—C15B45.8 (2)
C8A—C14A—C15A—C16A165.7 (2)C8B—C14B—C15B—C16B164.1 (2)
C13A—C14A—C15A—C16A36.5 (3)C13B—C14B—C15B—C16B35.6 (3)
C14A—C15A—C16A—C17A12.7 (3)C14B—C15B—C16B—C17B11.4 (3)
C15A—C16A—C17A—C20A145.6 (2)C15B—C16B—C17B—C20B145.9 (2)
C15A—C16A—C17A—C13A15.4 (3)C15B—C16B—C17B—C13B16.4 (3)
C12A—C13A—C17A—C20A81.9 (3)C19B—C13B—C17B—C20B44.9 (3)
C19A—C13A—C17A—C20A45.7 (3)C12B—C13B—C17B—C20B83.0 (3)
C14A—C13A—C17A—C20A163.4 (2)C14B—C13B—C17B—C20B162.9 (2)
C12A—C13A—C17A—C16A151.4 (2)C19B—C13B—C17B—C16B80.7 (3)
C19A—C13A—C17A—C16A81.0 (2)C12B—C13B—C17B—C16B151.4 (2)
C14A—C13A—C17A—C16A36.7 (2)C14B—C13B—C17B—C16B37.4 (2)
C16A—C17A—C20A—C21A178.8 (2)C16B—C17B—C20B—C21B179.0 (2)
C13A—C17A—C20A—C21A56.5 (3)C13B—C17B—C20B—C21B57.8 (3)
C16A—C17A—C20A—C22A57.2 (3)C16B—C17B—C20B—C22B57.2 (3)
C13A—C17A—C20A—C22A179.5 (2)C13B—C17B—C20B—C22B178.5 (2)
C21A—C20A—C22A—C23A62.1 (3)C21B—C20B—C22B—C23B63.1 (3)
C17A—C20A—C22A—C23A173.3 (2)C17B—C20B—C22B—C23B172.5 (2)
C20A—C22A—C23A—C24A177.6 (2)C20B—C22B—C23B—C24B177.6 (2)
C22A—C23A—C24A—C25A178.1 (2)C22B—C23B—C24B—C25B178.5 (2)
C23A—C24A—C25A—C26A65.3 (3)C23B—C24B—C25B—C26B63.6 (3)
C23A—C24A—C25A—C27A170.6 (2)
 

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