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The title compound, C31H24, with three molecules in the asymmetric unit. The crystal packing is mainly stabilized by weak C—H...π inter­actions in addition to van der Waals forces.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807010781/wk2044sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807010781/wk2044Isup2.hkl
Contains datablock I

CCDC reference: 643131

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](Wave) = 0.000 Å
  • R factor = 0.044
  • wR factor = 0.103
  • Data-to-parameter ratio = 7.4

checkCIF/PLATON results

No syntax errors found



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 24.97 From the CIF: _reflns_number_total 6228 Count of symmetry unique reflns 6287 Completeness (_total/calc) 99.06% 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 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4-PC Software (Enraf–Nonius, 1993); cell refinement: CAD-4-PC Software; data reduction: DATRD2 in NRCVAX (Gabe et al., 1989); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

1,3-Bi-9-anthrylpropane top
Crystal data top
C31H24F(000) = 2520
Mr = 396.5Dx = 1.212 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 25 reflections
a = 13.478 (2) Åθ = 20–25°
b = 19.1167 (14) ŵ = 0.07 mm1
c = 25.2951 (17) ÅT = 295 K
V = 6517.5 (12) Å3Cube, yellow
Z = 120.50 × 0.50 × 0.50 mm
Data collection top
Enraf–Nonius CAD-4
diffractometer
Rint = 0
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 2.0°
Graphite monochromatorh = 016
ω scansk = 022
6228 measured reflectionsl = 030
6228 independent reflections3 standard reflections every 120 min
4061 reflections with I > 2σ(I) intensity decay: 0.7%
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.044 w = 1/[σ2(Fo2) + (0.0436P)2 + 0.4373P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.103(Δ/σ)max < 0.001
S = 1.03Δρmax = 0.12 e Å3
6228 reflectionsΔρmin = 0.10 e Å3
838 parameters
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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

- 4.3591 (0.0122) x + 6.2081 (0.0094) y + 22.4819 (0.0081) z = 5.4801 (0.0085)

* 0.0014 (0.0031) C1a * 0.0374 (0.0036) C2a * 0.0384 (0.0038) C3a * 0.0204 (0.0034) C4a * -0.0161 (0.0031) C5a * -0.0351 (0.0033) C6a * -0.0264 (0.0035) C7a * -0.0105 (0.0044) C8a * 0.0205 (0.0051) C9a * 0.0578 (0.0042) C10a * 0.0307 (0.0036) C11a * -0.0254 (0.0032) C12a * -0.0615 (0.0029) C13a * -0.0318 (0.0030) C14a

Rms deviation of fitted atoms = 0.0335

9.0040 (0.0090) x + 3.5866 (0.0095) y + 18.2146 (0.0143) z = 5.1381 (0.0077)

Angle to previous plane (with approximate e.s.d.) = 61.00 (0.06)

* -0.0104 (0.0030) C18a * 0.0030 (0.0031) C19a * -0.0068 (0.0034) C20a * -0.0261 (0.0036) C21a * 0.0057 (0.0039) C22a * 0.0304 (0.0035) C23a * 0.0128 (0.0033) C24a * -0.0079 (0.0033) C25a * -0.0032 (0.0034) C26a * -0.0221 (0.0037) C27a * -0.0128 (0.0039) C28a * 0.0127 (0.0039) C29a * 0.0233 (0.0034) C30a * 0.0014 (0.0031) C31a

Rms deviation of fitted atoms = 0.0156

- 8.8990 (0.0096) x + 3.6347 (0.0084) y + 18.3790 (0.0167) z = 13.0053 (0.0052)

Angle to previous plane (with approximate e.s.d.) = 83.23 (0.05)

* -0.0020 (0.0032) C1b * 0.0378 (0.0038) C2b * 0.0333 (0.0042) C3b * 0.0072 (0.0039) C4b * -0.0211 (0.0034) C5b * -0.0381 (0.0035) C6b * -0.0139 (0.0034) C7b * -0.0046 (0.0042) C8b * 0.0301 (0.0045) C9b * 0.0362 (0.0040) C10b * 0.0113 (0.0034) C11b * -0.0138 (0.0032) C12b * -0.0442 (0.0029) C13b * -0.0183 (0.0030) C14b

Rms deviation of fitted atoms = 0.0261

4.1760 (0.0111) x + 2.2061 (0.0090) y + 23.8726 (0.0084) z = 5.9268 (0.0116)

Angle to previous plane (with approximate e.s.d.) = 59.79 (0.06)

* -0.0627 (0.0028) C18b * -0.0276 (0.0029) C19b * -0.0011 (0.0031) C20b * 0.0352 (0.0037) C21b * 0.0557 (0.0041) C22b * 0.0344 (0.0036) C23b * -0.0158 (0.0033) C24b * -0.0505 (0.0031) C25b * -0.0505 (0.0033) C26b * -0.0306 (0.0034) C27b * 0.0483 (0.0040) C28b * 0.0876 (0.0039) C29b * 0.0230 (0.0033) C30b * -0.0453 (0.0031) C31b

Rms deviation of fitted atoms = 0.0456

9.3122 (0.0086) x - 2.1423 (0.0090) y - 18.0659 (0.0150) z = 3.1922 (0.0093)

Angle to previous plane (with approximate e.s.d.) = 61.78 (0.05)

* 0.0151 (0.0033) C1c * -0.0280 (0.0037) C2c * -0.0461 (0.0036) C3c * -0.0190 (0.0035) C4c * 0.0223 (0.0032) C5c * 0.0350 (0.0032) C6c * 0.0258 (0.0032) C7c * 0.0104 (0.0037) C8c * -0.0240 (0.0039) C9c * -0.0344 (0.0037) C10c * -0.0327 (0.0034) C11c * 0.0131 (0.0031) C12c * 0.0382 (0.0029) C13c * 0.0243 (0.0031) C14c

Rms deviation of fitted atoms = 0.0281

5.6347 (0.0105) x - 1.9370 (0.0101) y + 22.8352 (0.0105) z = 0.2506 (0.0048)

Angle to previous plane (with approximate e.s.d.) = 69.85 (0.05)

* 0.0525 (0.0029) C18c * 0.0292 (0.0031) C19c * 0.0296 (0.0033) C20c * 0.0047 (0.0040) C21c * -0.0341 (0.0041) C22c * -0.0533 (0.0035) C23c * -0.0090 (0.0032) C24c * 0.0076 (0.0033) C25c * 0.0224 (0.0034) C26c * 0.0453 (0.0039) C27c * 0.0339 (0.0047) C28c * -0.0666 (0.0044) C29c * -0.0655 (0.0034) C30c * 0.0031 (0.0031) C31c

Rms deviation of fitted atoms = 0.0388

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C1a0.2641 (3)0.5128 (2)0.15327 (14)0.0748 (11)
H1a0.20030.49860.14450.09*
C2a0.2918 (4)0.5786 (2)0.14214 (16)0.0924 (13)
H2a0.24690.6090.12610.111*
C3a0.3868 (5)0.6019 (2)0.15435 (19)0.1000 (15)
H3a0.4050.64750.1460.12*
C4a0.4533 (4)0.5590 (3)0.17826 (16)0.0883 (13)
H4a0.51640.57540.18650.106*
C5a0.4260 (3)0.4882 (2)0.19086 (13)0.0669 (10)
C6a0.4916 (3)0.4431 (3)0.21520 (14)0.0748 (12)
H6a0.55550.45860.22250.09*
C7a0.4656 (3)0.3757 (2)0.22916 (14)0.0680 (10)
C8a0.5314 (4)0.3299 (3)0.25529 (19)0.1048 (16)
H8a0.59530.34510.26310.126*
C9a0.5042 (5)0.2652 (4)0.2691 (2)0.128 (2)
H9a0.54970.23580.28570.154*
C10a0.4086 (4)0.2414 (3)0.2590 (2)0.1129 (16)
H10a0.39020.19680.26990.136*
C11a0.3415 (3)0.2826 (2)0.23333 (16)0.0871 (12)
H11a0.27810.26560.22650.104*
C12a0.3677 (3)0.35143 (19)0.21689 (13)0.0627 (9)
C13a0.3009 (2)0.39509 (18)0.19015 (12)0.0559 (9)
C14a0.3288 (2)0.46373 (19)0.17806 (12)0.0566 (9)
C15a0.1972 (2)0.37153 (19)0.17555 (13)0.0658 (10)
H15a0.19640.3210.17250.079*
H15b0.17990.39090.14130.079*
C16a0.1191 (2)0.3941 (2)0.21631 (13)0.0630 (9)
H16a0.1250.36490.24750.076*
H16b0.13190.44210.22680.076*
C17a0.0150 (2)0.3886 (2)0.19484 (13)0.0674 (10)
H17a0.00140.340.18650.081*
H17b0.01120.4150.16210.081*
C18a0.0646 (2)0.4149 (2)0.23188 (13)0.0600 (9)
C19a0.1138 (2)0.36860 (19)0.26588 (13)0.0576 (9)
C20a0.0916 (3)0.2954 (2)0.26877 (17)0.0769 (11)
H20a0.04120.27730.24780.092*
C21a0.1427 (3)0.2517 (2)0.30157 (19)0.0920 (13)
H21a0.12820.20420.30190.11*
C22a0.2169 (3)0.2782 (3)0.33477 (19)0.0944 (13)
H22a0.25070.24820.35740.113*
C23a0.2397 (3)0.3463 (2)0.33418 (17)0.0797 (12)
H23a0.28860.36290.35690.096*
C24a0.1909 (2)0.3937 (2)0.29971 (14)0.0619 (9)
C25a0.2175 (3)0.4634 (2)0.29794 (14)0.0689 (10)
H25a0.2690.47930.31930.083*
C26a0.1691 (3)0.5103 (2)0.26510 (14)0.0656 (10)
C27a0.1965 (3)0.5828 (2)0.26341 (18)0.0896 (13)
H27a0.24790.59870.28480.108*
C28a0.1491 (4)0.6282 (3)0.2314 (2)0.1038 (15)
H28a0.16810.67490.23070.125*
C29a0.0710 (4)0.6047 (3)0.1991 (2)0.0983 (14)
H29a0.03790.63620.17740.118*
C30a0.0437 (3)0.5369 (2)0.19930 (16)0.0817 (12)
H30a0.00820.5230.17750.098*
C31a0.0911 (2)0.4856 (2)0.23160 (13)0.0613 (9)
C1b0.4132 (3)0.6551 (2)0.37783 (16)0.0750 (11)
H1b0.46240.65940.35230.09*
C2b0.3619 (4)0.7133 (2)0.3932 (2)0.1000 (15)
H2b0.37760.75650.37860.12*
C3b0.2871 (4)0.7087 (3)0.4302 (2)0.1142 (18)
H3b0.25260.74880.43990.137*
C4b0.2634 (3)0.6471 (3)0.45236 (19)0.0986 (15)
H4b0.21270.6450.47720.118*
C5b0.3153 (3)0.5845 (2)0.43821 (15)0.0679 (10)
C6b0.2927 (3)0.5213 (3)0.46072 (16)0.0844 (13)
H6b0.24070.51880.48480.101*
C7b0.3447 (3)0.4614 (2)0.44873 (15)0.0721 (11)
C8b0.3226 (4)0.3966 (3)0.4727 (2)0.1066 (16)
H8b0.27110.39430.49710.128*
C9b0.3733 (5)0.3381 (3)0.4616 (2)0.121 (2)
H9b0.35740.29640.47850.145*
C10b0.4505 (4)0.3399 (3)0.4243 (2)0.1137 (19)
H10b0.48530.29910.41670.136*
C11b0.4752 (3)0.4005 (2)0.39902 (18)0.0822 (12)
H11b0.52640.40070.37440.099*
C12b0.4228 (3)0.4637 (2)0.41029 (14)0.0624 (9)
C13b0.4456 (2)0.52750 (18)0.38519 (12)0.0521 (8)
C14b0.3932 (2)0.58780 (19)0.40002 (13)0.0570 (9)
C15b0.5245 (2)0.5289 (2)0.34326 (13)0.0614 (9)
H15c0.51750.48750.32140.074*
H15d0.51350.56930.32080.074*
C16b0.6308 (2)0.53173 (19)0.36429 (12)0.0567 (8)
H16c0.63960.49570.39090.068*
H16d0.64210.57670.3810.068*
C17b0.7069 (2)0.52122 (19)0.32017 (12)0.0601 (9)
H17c0.70930.56310.29860.072*
H17d0.68530.48290.29780.072*
C18b0.8101 (2)0.50550 (18)0.34059 (12)0.0531 (8)
C19b0.8359 (2)0.43663 (18)0.35291 (12)0.0564 (9)
C20b0.7685 (3)0.3788 (2)0.34762 (14)0.0724 (10)
H20b0.70440.38690.33540.087*
C21b0.7963 (4)0.3130 (2)0.36009 (18)0.0941 (13)
H21b0.75130.27660.35610.113*
C22b0.8916 (5)0.2988 (3)0.37892 (19)0.1055 (16)
H22b0.90940.25310.38740.127*
C23b0.9577 (4)0.3510 (3)0.38490 (16)0.0919 (13)
H23b1.02070.34090.39780.11*
C24b0.9332 (3)0.4215 (2)0.37188 (13)0.0640 (10)
C25b1.0010 (3)0.4754 (2)0.37738 (13)0.0705 (11)
H25b1.0650.46510.38860.085*
C26b0.9764 (3)0.5440 (2)0.36674 (13)0.0606 (9)
C27b1.0456 (3)0.6001 (3)0.37440 (15)0.0820 (12)
H27b1.11010.58980.38470.098*
C28b1.0198 (4)0.6668 (3)0.36711 (18)0.0947 (14)
H28b1.06560.70230.3730.114*
C29b0.9233 (4)0.6828 (2)0.35052 (17)0.0917 (13)
H29b0.90490.72940.34620.11*
C30b0.8564 (3)0.6317 (2)0.34072 (15)0.0750 (11)
H30b0.79370.6440.32850.09*
C31b0.8789 (3)0.55987 (19)0.34847 (12)0.0573 (9)
C1c0.5307 (3)0.5831 (2)0.02686 (15)0.0685 (10)
H1c0.48260.57170.00190.082*
C2c0.5558 (3)0.6510 (2)0.03419 (18)0.0846 (12)
H2c0.52390.68550.01460.101*
C3c0.6287 (3)0.6699 (2)0.07063 (19)0.0867 (13)
H3c0.64480.71680.07530.104*
C4c0.6758 (3)0.6204 (2)0.09914 (16)0.0766 (11)
H4c0.72460.63360.12310.092*
C5c0.6519 (2)0.54854 (19)0.09302 (13)0.0597 (9)
C6c0.6983 (3)0.4970 (2)0.12245 (14)0.0656 (10)
H6c0.74830.50970.14590.079*
C7c0.6730 (2)0.42731 (19)0.11809 (13)0.0600 (9)
C8c0.7203 (3)0.3758 (2)0.14946 (17)0.0801 (11)
H8c0.77010.38930.17280.096*
C9c0.6950 (3)0.3081 (2)0.14639 (19)0.0953 (14)
H9c0.72680.27530.16770.114*
C10c0.6203 (3)0.2864 (2)0.11093 (19)0.0927 (13)
H10c0.60390.23920.10830.111*
C11c0.5722 (3)0.3345 (2)0.08049 (16)0.0759 (11)
H11c0.52170.31960.05810.091*
C12c0.5970 (2)0.40649 (18)0.08204 (13)0.0563 (9)
C13c0.5499 (2)0.45740 (19)0.05031 (12)0.0533 (8)
C14c0.5765 (2)0.52865 (19)0.05652 (13)0.0568 (9)
C15c0.4699 (2)0.4377 (2)0.01102 (13)0.0618 (9)
H15e0.47830.3890.00130.074*
H15f0.47860.46560.02070.074*
C16c0.3645 (2)0.44831 (19)0.03162 (12)0.0561 (9)
H16e0.34920.41160.05680.067*
H16f0.36110.49260.05020.067*
C17c0.2869 (2)0.4477 (2)0.01217 (13)0.0687 (10)
H17e0.30850.47820.04060.082*
H17f0.28120.40070.02630.082*
C18c0.1864 (2)0.47158 (19)0.00730 (12)0.0533 (8)
C19c0.1114 (3)0.42385 (18)0.02068 (13)0.0550 (9)
C20c0.1198 (3)0.3503 (2)0.01235 (15)0.0772 (11)
H20c0.17740.33240.00270.093*
C21c0.0455 (4)0.3061 (2)0.0259 (2)0.1033 (16)
H21c0.05370.25840.02030.124*
C22c0.0429 (4)0.3302 (3)0.0478 (2)0.1087 (18)
H22c0.0930.29880.05670.13*
C23c0.0550 (3)0.3987 (3)0.05604 (16)0.0894 (13)
H23c0.11440.41470.07040.107*
C24c0.0208 (3)0.4479 (2)0.04331 (13)0.0634 (10)
C25c0.0091 (3)0.5189 (2)0.05316 (14)0.0757 (12)
H25c0.04910.53450.0690.091*
C26c0.0814 (3)0.5669 (2)0.04001 (15)0.0706 (11)
C27c0.0685 (4)0.6401 (3)0.05033 (18)0.1035 (16)
H27c0.0110.65570.06680.124*
C28c0.1396 (6)0.6866 (3)0.0363 (2)0.130 (3)
H28c0.13240.73370.04470.156*
C29c0.2243 (5)0.6636 (3)0.0090 (2)0.123 (2)
H29c0.27060.69620.00270.148*
C30c0.2394 (3)0.5958 (3)0.00049 (16)0.0860 (13)
H30c0.29710.58210.01790.103*
C31c0.1700 (3)0.54366 (19)0.01523 (13)0.0604 (9)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C1a0.086 (3)0.081 (3)0.057 (2)0.015 (2)0.004 (2)0.008 (2)
C2a0.125 (4)0.080 (3)0.072 (3)0.019 (3)0.003 (3)0.007 (2)
C3a0.146 (5)0.069 (3)0.085 (3)0.007 (3)0.026 (3)0.007 (3)
C4a0.093 (3)0.096 (3)0.075 (3)0.024 (3)0.025 (3)0.022 (3)
C5a0.067 (3)0.086 (3)0.047 (2)0.005 (2)0.0152 (19)0.0148 (19)
C6a0.052 (2)0.115 (4)0.058 (2)0.007 (2)0.010 (2)0.021 (2)
C7a0.046 (2)0.101 (3)0.057 (2)0.013 (2)0.0027 (18)0.009 (2)
C8a0.070 (3)0.156 (5)0.088 (3)0.028 (4)0.015 (3)0.011 (3)
C9a0.112 (5)0.155 (6)0.117 (4)0.057 (4)0.017 (4)0.029 (4)
C10a0.127 (5)0.107 (4)0.106 (4)0.028 (4)0.005 (4)0.025 (3)
C11a0.081 (3)0.098 (3)0.082 (3)0.011 (3)0.003 (2)0.013 (3)
C12a0.058 (2)0.075 (3)0.054 (2)0.010 (2)0.0082 (18)0.0005 (19)
C13a0.048 (2)0.071 (2)0.0489 (19)0.0046 (19)0.0092 (16)0.0087 (18)
C14a0.051 (2)0.076 (3)0.0429 (18)0.013 (2)0.0056 (16)0.0084 (18)
C15a0.055 (2)0.081 (2)0.061 (2)0.001 (2)0.0024 (19)0.0095 (19)
C16a0.0474 (19)0.089 (3)0.0530 (19)0.0043 (19)0.0044 (17)0.0066 (19)
C17a0.049 (2)0.097 (3)0.056 (2)0.001 (2)0.0010 (18)0.009 (2)
C18a0.0411 (19)0.088 (3)0.051 (2)0.001 (2)0.0084 (17)0.0062 (19)
C19a0.0411 (19)0.079 (3)0.0522 (19)0.0009 (19)0.0106 (17)0.0064 (19)
C20a0.065 (3)0.085 (3)0.080 (3)0.008 (2)0.005 (2)0.007 (2)
C21a0.087 (3)0.077 (3)0.112 (4)0.001 (3)0.018 (3)0.011 (3)
C22a0.067 (3)0.109 (4)0.108 (4)0.008 (3)0.001 (3)0.023 (3)
C23a0.054 (2)0.101 (3)0.085 (3)0.000 (2)0.002 (2)0.008 (3)
C24a0.0421 (19)0.082 (3)0.062 (2)0.001 (2)0.0005 (18)0.002 (2)
C25a0.050 (2)0.090 (3)0.066 (2)0.009 (2)0.0045 (19)0.007 (2)
C26a0.055 (2)0.079 (3)0.062 (2)0.007 (2)0.0088 (19)0.006 (2)
C27a0.094 (3)0.093 (3)0.081 (3)0.016 (3)0.011 (3)0.008 (3)
C28a0.128 (4)0.080 (3)0.103 (4)0.003 (3)0.018 (4)0.001 (3)
C29a0.095 (4)0.095 (4)0.105 (4)0.012 (3)0.013 (3)0.017 (3)
C30a0.067 (3)0.103 (3)0.076 (3)0.007 (3)0.006 (2)0.006 (3)
C31a0.048 (2)0.083 (3)0.053 (2)0.004 (2)0.0107 (17)0.001 (2)
C1b0.072 (3)0.076 (3)0.078 (3)0.002 (2)0.012 (2)0.001 (2)
C2b0.099 (4)0.085 (3)0.117 (4)0.014 (3)0.030 (3)0.011 (3)
C3b0.097 (4)0.116 (4)0.130 (5)0.033 (4)0.031 (4)0.039 (4)
C4b0.057 (3)0.144 (5)0.095 (3)0.026 (3)0.003 (2)0.039 (4)
C5b0.040 (2)0.101 (3)0.063 (2)0.001 (2)0.0034 (18)0.012 (2)
C6b0.048 (2)0.135 (4)0.070 (3)0.013 (3)0.004 (2)0.011 (3)
C7b0.059 (2)0.095 (3)0.063 (2)0.025 (2)0.010 (2)0.015 (2)
C8b0.096 (4)0.128 (4)0.096 (3)0.039 (4)0.020 (3)0.033 (3)
C9b0.118 (5)0.104 (4)0.141 (5)0.056 (4)0.045 (4)0.051 (4)
C10b0.099 (4)0.073 (3)0.169 (6)0.006 (3)0.056 (4)0.019 (3)
C11b0.061 (2)0.079 (3)0.107 (3)0.006 (2)0.023 (2)0.002 (3)
C12b0.047 (2)0.073 (3)0.068 (2)0.006 (2)0.0162 (19)0.005 (2)
C13b0.0377 (17)0.069 (2)0.0491 (19)0.0038 (17)0.0057 (15)0.0029 (17)
C14b0.0417 (19)0.075 (3)0.055 (2)0.0010 (18)0.0107 (17)0.0043 (19)
C15b0.0491 (19)0.083 (2)0.0519 (19)0.0000 (19)0.0069 (17)0.0057 (18)
C16b0.0444 (18)0.075 (2)0.0505 (18)0.0031 (17)0.0029 (16)0.0051 (18)
C17b0.050 (2)0.080 (2)0.0500 (19)0.0037 (19)0.0012 (17)0.0027 (18)
C18b0.0481 (19)0.074 (2)0.0370 (16)0.0010 (18)0.0056 (15)0.0055 (16)
C19b0.054 (2)0.069 (2)0.0466 (18)0.0014 (18)0.0108 (17)0.0124 (17)
C20b0.079 (3)0.079 (3)0.059 (2)0.005 (2)0.012 (2)0.007 (2)
C21b0.121 (4)0.077 (3)0.084 (3)0.008 (3)0.022 (3)0.008 (3)
C22b0.143 (5)0.075 (3)0.098 (4)0.026 (4)0.014 (4)0.002 (3)
C23b0.092 (3)0.101 (4)0.083 (3)0.030 (3)0.006 (3)0.011 (3)
C24b0.066 (2)0.070 (3)0.056 (2)0.020 (2)0.0119 (19)0.0049 (19)
C25b0.047 (2)0.107 (3)0.058 (2)0.014 (2)0.0035 (18)0.013 (2)
C26b0.050 (2)0.084 (3)0.0477 (19)0.000 (2)0.0068 (17)0.0064 (19)
C27b0.054 (2)0.123 (4)0.069 (2)0.018 (3)0.008 (2)0.017 (3)
C28b0.086 (3)0.102 (4)0.096 (3)0.031 (3)0.014 (3)0.007 (3)
C29b0.097 (3)0.080 (3)0.097 (3)0.018 (3)0.007 (3)0.009 (2)
C30b0.066 (2)0.079 (3)0.079 (3)0.002 (2)0.005 (2)0.009 (2)
C31b0.051 (2)0.076 (3)0.0446 (18)0.0025 (19)0.0095 (17)0.0008 (18)
C1c0.059 (2)0.083 (3)0.064 (2)0.001 (2)0.0000 (19)0.007 (2)
C2c0.083 (3)0.074 (3)0.097 (3)0.008 (2)0.002 (3)0.012 (2)
C3c0.089 (3)0.066 (3)0.106 (3)0.005 (3)0.010 (3)0.004 (3)
C4c0.069 (3)0.080 (3)0.080 (3)0.014 (2)0.005 (2)0.013 (2)
C5c0.049 (2)0.068 (2)0.061 (2)0.0008 (18)0.0023 (18)0.0073 (19)
C6c0.0449 (19)0.083 (3)0.069 (2)0.007 (2)0.0052 (19)0.006 (2)
C7c0.041 (2)0.076 (3)0.063 (2)0.0028 (19)0.0003 (17)0.0018 (19)
C8c0.054 (2)0.090 (3)0.096 (3)0.000 (2)0.013 (2)0.009 (3)
C9c0.061 (3)0.101 (4)0.123 (4)0.012 (3)0.013 (3)0.024 (3)
C10c0.085 (3)0.065 (3)0.129 (4)0.003 (3)0.004 (3)0.010 (3)
C11c0.065 (2)0.074 (3)0.089 (3)0.003 (2)0.002 (2)0.005 (2)
C12c0.0420 (19)0.068 (2)0.059 (2)0.0035 (18)0.0050 (17)0.0089 (18)
C13c0.0398 (18)0.073 (2)0.0468 (18)0.0018 (18)0.0051 (15)0.0086 (18)
C14c0.0469 (19)0.071 (2)0.0525 (19)0.0016 (19)0.0082 (17)0.0027 (18)
C15c0.053 (2)0.081 (2)0.0522 (19)0.0016 (18)0.0018 (17)0.0148 (19)
C16c0.050 (2)0.071 (2)0.0473 (18)0.0005 (17)0.0022 (16)0.0048 (17)
C17c0.052 (2)0.097 (3)0.057 (2)0.002 (2)0.0083 (18)0.008 (2)
C18c0.048 (2)0.071 (2)0.0407 (17)0.0017 (19)0.0109 (16)0.0006 (16)
C19c0.055 (2)0.059 (2)0.0513 (19)0.0037 (18)0.0142 (17)0.0002 (17)
C20c0.083 (3)0.073 (3)0.075 (3)0.001 (2)0.019 (2)0.004 (2)
C21c0.126 (4)0.075 (3)0.109 (4)0.027 (3)0.035 (4)0.009 (3)
C22c0.100 (4)0.125 (5)0.101 (4)0.046 (4)0.033 (3)0.038 (3)
C23c0.058 (3)0.139 (4)0.071 (3)0.018 (3)0.012 (2)0.026 (3)
C24c0.052 (2)0.086 (3)0.053 (2)0.002 (2)0.0090 (18)0.006 (2)
C25c0.056 (2)0.111 (4)0.060 (2)0.025 (3)0.003 (2)0.003 (2)
C26c0.076 (3)0.075 (3)0.061 (2)0.017 (2)0.024 (2)0.003 (2)
C27c0.131 (4)0.082 (3)0.097 (3)0.037 (3)0.037 (3)0.012 (3)
C28c0.205 (8)0.058 (3)0.126 (5)0.016 (4)0.079 (5)0.007 (3)
C29c0.172 (6)0.073 (4)0.125 (5)0.031 (4)0.069 (5)0.029 (3)
C30c0.091 (3)0.087 (3)0.080 (3)0.015 (3)0.025 (2)0.017 (3)
C31c0.067 (2)0.063 (2)0.051 (2)0.003 (2)0.0191 (18)0.0059 (18)
Geometric parameters (Å, º) top
C1a—C2a1.342 (5)C16b—H16c0.97
C1a—C14a1.426 (5)C16b—H16d0.97
C1a—H1a0.93C17b—C18b1.514 (4)
C2a—C3a1.390 (6)C17b—H17c0.97
C2a—H2a0.93C17b—H17d0.97
C3a—C4a1.357 (6)C18b—C19b1.397 (4)
C3a—H3a0.93C18b—C31b1.407 (4)
C4a—C5a1.438 (5)C19b—C24b1.426 (5)
C4a—H4a0.93C19b—C20b1.437 (5)
C5a—C6a1.379 (5)C20b—C21b1.351 (5)
C5a—C14a1.428 (5)C20b—H20b0.93
C6a—C7a1.381 (5)C21b—C22b1.396 (6)
C6a—H6a0.93C21b—H21b0.93
C7a—C8a1.410 (6)C22b—C23b1.347 (6)
C7a—C12a1.433 (5)C22b—H22b0.93
C8a—C9a1.337 (7)C23b—C24b1.426 (5)
C8a—H8a0.93C23b—H23b0.93
C9a—C10a1.391 (7)C24b—C25b1.385 (5)
C9a—H9a0.93C25b—C26b1.378 (5)
C10a—C11a1.364 (6)C25b—H25b0.93
C10a—H10a0.93C26b—C31b1.426 (5)
C11a—C12a1.424 (5)C26b—C27b1.434 (5)
C11a—H11a0.93C27b—C28b1.333 (6)
C12a—C13a1.402 (4)C27b—H27b0.93
C13a—C14a1.399 (5)C28b—C29b1.401 (6)
C13a—C15a1.513 (4)C28b—H28b0.93
C15a—C16a1.535 (4)C29b—C30b1.352 (5)
C15a—H15a0.97C29b—H29b0.93
C15a—H15b0.97C30b—C31b1.420 (5)
C16a—C17a1.509 (4)C30b—H30b0.93
C16a—H16a0.97C1c—C2c1.355 (5)
C16a—H16b0.97C1c—C14c1.423 (5)
C17a—C18a1.510 (4)C1c—H1c0.93
C17a—H17a0.97C2c—C3c1.395 (6)
C17a—H17b0.97C2c—H2c0.93
C18a—C31a1.398 (5)C3c—C4c1.348 (5)
C18a—C19a1.401 (5)C3c—H3c0.93
C19a—C24a1.429 (4)C4c—C5c1.420 (5)
C19a—C20a1.433 (5)C4c—H4c0.93
C20a—C21a1.364 (5)C5c—C6c1.385 (5)
C20a—H20a0.93C5c—C14c1.425 (4)
C21a—C22a1.401 (6)C6c—C7c1.379 (5)
C21a—H21a0.93C6c—H6c0.93
C22a—C23a1.336 (5)C7c—C8c1.416 (5)
C22a—H22a0.93C7c—C12c1.428 (4)
C23a—C24a1.419 (5)C8c—C9c1.341 (5)
C23a—H23a0.93C8c—H8c0.93
C24a—C25a1.382 (5)C9c—C10c1.411 (6)
C25a—C26a1.385 (5)C9c—H9c0.93
C25a—H25a0.93C10c—C11c1.364 (5)
C26a—C31a1.431 (5)C10c—H10c0.93
C26a—C27a1.435 (5)C11c—C12c1.417 (5)
C27a—C28a1.347 (6)C11c—H11c0.93
C27a—H27a0.93C12c—C13c1.412 (4)
C28a—C29a1.406 (6)C13c—C14c1.417 (5)
C28a—H28a0.93C13c—C15c1.514 (4)
C29a—C30a1.346 (5)C15c—C16c1.527 (4)
C29a—H29a0.93C15c—H15e0.97
C30a—C31a1.428 (5)C15c—H15f0.97
C30a—H30a0.93C16c—C17c1.523 (4)
C1b—C2b1.366 (5)C16c—H16e0.97
C1b—C14b1.430 (5)C16c—H16f0.97
C1b—H1b0.93C17c—C18c1.512 (4)
C2b—C3b1.377 (7)C17c—H17e0.97
C2b—H2b0.93C17c—H17f0.97
C3b—C4b1.344 (7)C18c—C19c1.403 (4)
C3b—H3b0.93C18c—C31c1.410 (5)
C4b—C5b1.431 (6)C19c—C24c1.425 (5)
C4b—H4b0.93C19c—C20c1.426 (5)
C5b—C6b1.370 (5)C20c—C21c1.355 (6)
C5b—C14b1.428 (5)C20c—H20c0.93
C6b—C7b1.376 (5)C21c—C22c1.392 (7)
C6b—H6b0.93C21c—H21c0.93
C7b—C8b1.412 (6)C22c—C23c1.338 (6)
C7b—C12b1.434 (5)C22c—H22c0.93
C8b—C9b1.340 (7)C23c—C24c1.425 (5)
C8b—H8b0.93C23c—H23c0.93
C9b—C10b1.405 (7)C24c—C25c1.390 (5)
C9b—H9b0.93C25c—C26c1.379 (5)
C10b—C11b1.365 (6)C25c—H25c0.93
C10b—H10b0.93C26c—C31c1.420 (5)
C11b—C12b1.427 (5)C26c—C27c1.433 (6)
C11b—H11b0.93C27c—C28c1.355 (7)
C12b—C13b1.410 (5)C27c—H27c0.93
C13b—C14b1.403 (4)C28c—C29c1.405 (8)
C13b—C15b1.503 (4)C28c—H28c0.93
C15b—C16b1.529 (4)C29c—C30c1.335 (6)
C15b—H15c0.97C29c—H29c0.93
C15b—H15d0.97C30c—C31c1.423 (5)
C16b—C17b1.529 (4)C30c—H30c0.93
C2a—C1a—C14a122.6 (4)C17b—C16b—H16d109.3
C2a—C1a—H1a118.7C15b—C16b—H16d109.3
C14a—C1a—H1a118.7H16c—C16b—H16d107.9
C1a—C2a—C3a120.6 (4)C18b—C17b—C16b113.2 (3)
C1a—C2a—H2a119.7C18b—C17b—H17c108.9
C3a—C2a—H2a119.7C16b—C17b—H17c108.9
C4a—C3a—C2a120.9 (4)C18b—C17b—H17d108.9
C4a—C3a—H3a119.5C16b—C17b—H17d108.9
C2a—C3a—H3a119.5H17c—C17b—H17d107.8
C3a—C4a—C5a119.9 (4)C19b—C18b—C31b120.0 (3)
C3a—C4a—H4a120.1C19b—C18b—C17b119.4 (3)
C5a—C4a—H4a120.1C31b—C18b—C17b120.5 (3)
C6a—C5a—C14a118.9 (4)C18b—C19b—C24b119.7 (3)
C6a—C5a—C4a121.6 (4)C18b—C19b—C20b123.1 (3)
C14a—C5a—C4a119.5 (4)C24b—C19b—C20b117.2 (3)
C5a—C6a—C7a122.4 (4)C21b—C20b—C19b121.2 (4)
C5a—C6a—H6a118.8C21b—C20b—H20b119.4
C7a—C6a—H6a118.8C19b—C20b—H20b119.4
C6a—C7a—C8a122.7 (4)C20b—C21b—C22b121.1 (5)
C6a—C7a—C12a118.7 (4)C20b—C21b—H21b119.4
C8a—C7a—C12a118.6 (4)C22b—C21b—H21b119.4
C9a—C8a—C7a121.7 (5)C23b—C22b—C21b120.2 (4)
C9a—C8a—H8a119.1C23b—C22b—H22b119.9
C7a—C8a—H8a119.1C21b—C22b—H22b119.9
C8a—C9a—C10a120.5 (5)C22b—C23b—C24b121.4 (4)
C8a—C9a—H9a119.7C22b—C23b—H23b119.3
C10a—C9a—H9a119.7C24b—C23b—H23b119.3
C11a—C10a—C9a120.9 (5)C25b—C24b—C23b121.8 (4)
C11a—C10a—H10a119.6C25b—C24b—C19b119.3 (3)
C9a—C10a—H10a119.6C23b—C24b—C19b118.9 (4)
C10a—C11a—C12a120.6 (4)C26b—C25b—C24b122.0 (3)
C10a—C11a—H11a119.7C26b—C25b—H25b119
C12a—C11a—H11a119.7C24b—C25b—H25b119
C13a—C12a—C11a122.1 (3)C25b—C26b—C31b119.1 (3)
C13a—C12a—C7a120.2 (3)C25b—C26b—C27b121.9 (4)
C11a—C12a—C7a117.7 (4)C31b—C26b—C27b118.9 (4)
C14a—C13a—C12a119.4 (3)C28b—C27b—C26b121.8 (4)
C14a—C13a—C15a118.3 (3)C28b—C27b—H27b119.1
C12a—C13a—C15a122.3 (3)C26b—C27b—H27b119.1
C13a—C14a—C1a123.2 (3)C27b—C28b—C29b119.5 (4)
C13a—C14a—C5a120.4 (3)C27b—C28b—H28b120.2
C1a—C14a—C5a116.4 (4)C29b—C28b—H28b120.2
C13a—C15a—C16a112.6 (3)C30b—C29b—C28b121.0 (4)
C13a—C15a—H15a109.1C30b—C29b—H29b119.5
C16a—C15a—H15a109.1C28b—C29b—H29b119.5
C13a—C15a—H15b109.1C29b—C30b—C31b122.1 (4)
C16a—C15a—H15b109.1C29b—C30b—H30b119
H15a—C15a—H15b107.8C31b—C30b—H30b119
C17a—C16a—C15a112.1 (3)C18b—C31b—C30b123.6 (3)
C17a—C16a—H16a109.2C18b—C31b—C26b119.8 (3)
C15a—C16a—H16a109.2C30b—C31b—C26b116.6 (3)
C17a—C16a—H16b109.2C2c—C1c—C14c121.4 (4)
C15a—C16a—H16b109.2C2c—C1c—H1c119.3
H16a—C16a—H16b107.9C14c—C1c—H1c119.3
C16a—C17a—C18a114.5 (3)C1c—C2c—C3c121.0 (4)
C16a—C17a—H17a108.6C1c—C2c—H2c119.5
C18a—C17a—H17a108.6C3c—C2c—H2c119.5
C16a—C17a—H17b108.6C4c—C3c—C2c120.2 (4)
C18a—C17a—H17b108.6C4c—C3c—H3c119.9
H17a—C17a—H17b107.6C2c—C3c—H3c119.9
C31a—C18a—C19a119.5 (3)C3c—C4c—C5c120.9 (4)
C31a—C18a—C17a119.9 (3)C3c—C4c—H4c119.5
C19a—C18a—C17a120.5 (3)C5c—C4c—H4c119.5
C18a—C19a—C24a120.0 (3)C6c—C5c—C4c121.9 (3)
C18a—C19a—C20a123.3 (4)C6c—C5c—C14c118.7 (3)
C24a—C19a—C20a116.7 (3)C4c—C5c—C14c119.4 (3)
C21a—C20a—C19a121.6 (4)C7c—C6c—C5c122.2 (3)
C21a—C20a—H20a119.2C7c—C6c—H6c118.9
C19a—C20a—H20a119.2C5c—C6c—H6c118.9
C20a—C21a—C22a120.2 (4)C6c—C7c—C8c121.0 (3)
C20a—C21a—H21a119.9C6c—C7c—C12c119.9 (3)
C22a—C21a—H21a119.9C8c—C7c—C12c119.1 (3)
C23a—C22a—C21a120.6 (4)C9c—C8c—C7c121.7 (4)
C23a—C22a—H22a119.7C9c—C8c—H8c119.2
C21a—C22a—H22a119.7C7c—C8c—H8c119.2
C22a—C23a—C24a121.5 (4)C8c—C9c—C10c120.1 (4)
C22a—C23a—H23a119.3C8c—C9c—H9c119.9
C24a—C23a—H23a119.3C10c—C9c—H9c119.9
C25a—C24a—C23a121.1 (4)C11c—C10c—C9c120.0 (4)
C25a—C24a—C19a119.5 (3)C11c—C10c—H10c120
C23a—C24a—C19a119.4 (3)C9c—C10c—H10c120
C24a—C25a—C26a121.4 (3)C10c—C11c—C12c121.8 (4)
C24a—C25a—H25a119.3C10c—C11c—H11c119.1
C26a—C25a—H25a119.3C12c—C11c—H11c119.1
C25a—C26a—C31a119.2 (3)C13c—C12c—C11c123.2 (3)
C25a—C26a—C27a121.4 (4)C13c—C12c—C7c119.6 (3)
C31a—C26a—C27a119.4 (4)C11c—C12c—C7c117.2 (3)
C28a—C27a—C26a121.2 (5)C12c—C13c—C14c119.1 (3)
C28a—C27a—H27a119.4C12c—C13c—C15c121.5 (3)
C26a—C27a—H27a119.4C14c—C13c—C15c119.4 (3)
C27a—C28a—C29a119.8 (5)C13c—C14c—C1c122.3 (3)
C27a—C28a—H28a120.1C13c—C14c—C5c120.6 (3)
C29a—C28a—H28a120.1C1c—C14c—C5c117.1 (3)
C30a—C29a—C28a120.7 (5)C13c—C15c—C16c113.9 (3)
C30a—C29a—H29a119.7C13c—C15c—H15e108.8
C28a—C29a—H29a119.7C16c—C15c—H15e108.8
C29a—C30a—C31a122.7 (4)C13c—C15c—H15f108.8
C29a—C30a—H30a118.6C16c—C15c—H15f108.8
C31a—C30a—H30a118.6H15e—C15c—H15f107.7
C18a—C31a—C30a123.6 (4)C17c—C16c—C15c112.9 (3)
C18a—C31a—C26a120.2 (3)C17c—C16c—H16e109
C30a—C31a—C26a116.1 (4)C15c—C16c—H16e109
C2b—C1b—C14b121.6 (4)C17c—C16c—H16f109
C2b—C1b—H1b119.2C15c—C16c—H16f109
C14b—C1b—H1b119.2H16e—C16c—H16f107.8
C1b—C2b—C3b120.8 (5)C18c—C17c—C16c112.1 (3)
C1b—C2b—H2b119.6C18c—C17c—H17e109.2
C3b—C2b—H2b119.6C16c—C17c—H17e109.2
C4b—C3b—C2b120.8 (5)C18c—C17c—H17f109.2
C4b—C3b—H3b119.6C16c—C17c—H17f109.2
C2b—C3b—H3b119.6H17e—C17c—H17f107.9
C3b—C4b—C5b120.8 (5)C19c—C18c—C31c119.3 (3)
C3b—C4b—H4b119.6C19c—C18c—C17c121.8 (3)
C5b—C4b—H4b119.6C31c—C18c—C17c118.8 (3)
C6b—C5b—C14b119.0 (4)C18c—C19c—C24c120.3 (3)
C6b—C5b—C4b121.6 (4)C18c—C19c—C20c123.2 (4)
C14b—C5b—C4b119.4 (4)C24c—C19c—C20c116.5 (4)
C5b—C6b—C7b121.9 (4)C21c—C20c—C19c121.3 (4)
C5b—C6b—H6b119C21c—C20c—H20c119.4
C7b—C6b—H6b119C19c—C20c—H20c119.4
C6b—C7b—C8b121.9 (4)C20c—C21c—C22c121.8 (5)
C6b—C7b—C12b119.9 (4)C20c—C21c—H21c119.1
C8b—C7b—C12b118.1 (4)C22c—C21c—H21c119.1
C9b—C8b—C7b122.4 (5)C23c—C22c—C21c119.4 (5)
C9b—C8b—H8b118.8C23c—C22c—H22c120.3
C7b—C8b—H8b118.8C21c—C22c—H22c120.3
C8b—C9b—C10b119.9 (5)C22c—C23c—C24c121.5 (5)
C8b—C9b—H9b120.1C22c—C23c—H23c119.2
C10b—C9b—H9b120.1C24c—C23c—H23c119.2
C11b—C10b—C9b121.0 (5)C25c—C24c—C19c119.0 (4)
C11b—C10b—H10b119.5C25c—C24c—C23c121.5 (4)
C9b—C10b—H10b119.5C19c—C24c—C23c119.5 (4)
C10b—C11b—C12b120.2 (4)C26c—C25c—C24c121.7 (4)
C10b—C11b—H11b119.9C26c—C25c—H25c119.1
C12b—C11b—H11b119.9C24c—C25c—H25c119.1
C13b—C12b—C11b122.3 (3)C25c—C26c—C31c119.5 (4)
C13b—C12b—C7b119.4 (3)C25c—C26c—C27c121.3 (5)
C11b—C12b—C7b118.3 (4)C31c—C26c—C27c119.2 (4)
C14b—C13b—C12b118.8 (3)C28c—C27c—C26c120.5 (5)
C14b—C13b—C15b122.1 (3)C28c—C27c—H27c119.8
C12b—C13b—C15b119.2 (3)C26c—C27c—H27c119.8
C13b—C14b—C5b121.0 (3)C27c—C28c—C29c119.9 (5)
C13b—C14b—C1b122.6 (3)C27c—C28c—H28c120
C5b—C14b—C1b116.4 (3)C29c—C28c—H28c120
C13b—C15b—C16b114.7 (3)C30c—C29c—C28c121.1 (6)
C13b—C15b—H15c108.6C30c—C29c—H29c119.5
C16b—C15b—H15c108.6C28c—C29c—H29c119.5
C13b—C15b—H15d108.6C29c—C30c—C31c122.0 (5)
C16b—C15b—H15d108.6C29c—C30c—H30c119
H15c—C15b—H15d107.6C31c—C30c—H30c119
C17b—C16b—C15b111.7 (3)C18c—C31c—C26c120.0 (3)
C17b—C16b—H16c109.3C18c—C31c—C30c122.8 (4)
C15b—C16b—H16c109.3C26c—C31c—C30c117.2 (4)
C14a—C1a—C2a—C3a0.4 (6)C15b—C16b—C17b—C18b165.5 (3)
C1a—C2a—C3a—C4a0.7 (7)C16b—C17b—C18b—C19b85.3 (4)
C2a—C3a—C4a—C5a0.6 (6)C16b—C17b—C18b—C31b93.0 (4)
C3a—C4a—C5a—C6a179.9 (4)C31b—C18b—C19b—C24b2.0 (4)
C3a—C4a—C5a—C14a0.0 (5)C17b—C18b—C19b—C24b179.7 (3)
C14a—C5a—C6a—C7a2.1 (5)C31b—C18b—C19b—C20b177.8 (3)
C4a—C5a—C6a—C7a177.8 (3)C17b—C18b—C19b—C20b0.5 (4)
C5a—C6a—C7a—C8a178.3 (4)C18b—C19b—C20b—C21b179.9 (4)
C5a—C6a—C7a—C12a1.3 (5)C24b—C19b—C20b—C21b0.0 (5)
C6a—C7a—C8a—C9a179.0 (5)C19b—C20b—C21b—C22b0.4 (6)
C12a—C7a—C8a—C9a0.6 (7)C20b—C21b—C22b—C23b0.1 (7)
C7a—C8a—C9a—C10a1.3 (9)C21b—C22b—C23b—C24b0.6 (7)
C8a—C9a—C10a—C11a2.1 (9)C22b—C23b—C24b—C25b179.3 (4)
C9a—C10a—C11a—C12a0.8 (7)C22b—C23b—C24b—C19b0.9 (6)
C10a—C11a—C12a—C13a179.6 (4)C18b—C19b—C24b—C25b0.5 (5)
C10a—C11a—C12a—C7a1.1 (6)C20b—C19b—C24b—C25b179.6 (3)
C6a—C7a—C12a—C13a1.4 (5)C18b—C19b—C24b—C23b179.2 (3)
C8a—C7a—C12a—C13a178.9 (3)C20b—C19b—C24b—C23b0.6 (5)
C6a—C7a—C12a—C11a177.8 (3)C23b—C24b—C25b—C26b177.5 (3)
C8a—C7a—C12a—C11a1.8 (5)C19b—C24b—C25b—C26b2.2 (5)
C11a—C12a—C13a—C14a175.9 (3)C24b—C25b—C26b—C31b1.3 (5)
C7a—C12a—C13a—C14a3.3 (5)C24b—C25b—C26b—C27b177.5 (3)
C11a—C12a—C13a—C15a1.7 (5)C25b—C26b—C27b—C28b175.9 (4)
C7a—C12a—C13a—C15a179.1 (3)C31b—C26b—C27b—C28b2.9 (6)
C12a—C13a—C14a—C1a176.9 (3)C26b—C27b—C28b—C29b1.3 (7)
C15a—C13a—C14a—C1a0.8 (5)C27b—C28b—C29b—C30b1.4 (7)
C12a—C13a—C14a—C5a2.6 (4)C28b—C29b—C30b—C31b2.3 (6)
C15a—C13a—C14a—C5a179.7 (3)C19b—C18b—C31b—C30b175.2 (3)
C2a—C1a—C14a—C13a179.6 (3)C17b—C18b—C31b—C30b3.2 (5)
C2a—C1a—C14a—C5a0.1 (5)C19b—C18b—C31b—C26b2.9 (5)
C6a—C5a—C14a—C13a0.1 (5)C17b—C18b—C31b—C26b178.8 (3)
C4a—C5a—C14a—C13a179.8 (3)C29b—C30b—C31b—C18b177.5 (4)
C6a—C5a—C14a—C1a179.6 (3)C29b—C30b—C31b—C26b0.6 (5)
C4a—C5a—C14a—C1a0.3 (4)C25b—C26b—C31b—C18b1.3 (5)
C14a—C13a—C15a—C16a81.9 (4)C27b—C26b—C31b—C18b179.8 (3)
C12a—C13a—C15a—C16a95.8 (4)C25b—C26b—C31b—C30b176.9 (3)
C13a—C15a—C16a—C17a164.1 (3)C27b—C26b—C31b—C30b2.0 (5)
C15a—C16a—C17a—C18a176.0 (3)C14c—C1c—C2c—C3c1.0 (6)
C16a—C17a—C18a—C31a87.5 (4)C1c—C2c—C3c—C4c0.2 (6)
C16a—C17a—C18a—C19a93.9 (4)C2c—C3c—C4c—C5c0.5 (6)
C31a—C18a—C19a—C24a0.4 (5)C3c—C4c—C5c—C6c179.0 (4)
C17a—C18a—C19a—C24a178.3 (3)C3c—C4c—C5c—C14c0.5 (5)
C31a—C18a—C19a—C20a180.0 (3)C4c—C5c—C6c—C7c177.6 (3)
C17a—C18a—C19a—C20a1.3 (5)C14c—C5c—C6c—C7c0.9 (5)
C18a—C19a—C20a—C21a178.5 (4)C5c—C6c—C7c—C8c178.7 (3)
C24a—C19a—C20a—C21a1.1 (5)C5c—C6c—C7c—C12c0.4 (5)
C19a—C20a—C21a—C22a2.0 (6)C6c—C7c—C8c—C9c178.7 (4)
C20a—C21a—C22a—C23a1.1 (7)C12c—C7c—C8c—C9c0.4 (6)
C21a—C22a—C23a—C24a0.8 (7)C7c—C8c—C9c—C10c0.6 (7)
C22a—C23a—C24a—C25a177.5 (4)C8c—C9c—C10c—C11c1.4 (7)
C22a—C23a—C24a—C19a1.7 (6)C9c—C10c—C11c—C12c2.0 (6)
C18a—C19a—C24a—C25a1.1 (5)C10c—C11c—C12c—C13c178.8 (3)
C20a—C19a—C24a—C25a178.5 (3)C10c—C11c—C12c—C7c1.8 (5)
C18a—C19a—C24a—C23a179.6 (3)C6c—C7c—C12c—C13c1.3 (5)
C20a—C19a—C24a—C23a0.8 (5)C8c—C7c—C12c—C13c179.5 (3)
C23a—C24a—C25a—C26a178.8 (3)C6c—C7c—C12c—C11c178.2 (3)
C19a—C24a—C25a—C26a1.9 (5)C8c—C7c—C12c—C11c1.0 (5)
C24a—C25a—C26a—C31a1.1 (5)C11c—C12c—C13c—C14c176.9 (3)
C24a—C25a—C26a—C27a179.8 (4)C7c—C12c—C13c—C14c2.5 (4)
C25a—C26a—C27a—C28a180.0 (4)C11c—C12c—C13c—C15c1.4 (5)
C31a—C26a—C27a—C28a1.0 (6)C7c—C12c—C13c—C15c179.2 (3)
C26a—C27a—C28a—C29a0.3 (7)C12c—C13c—C14c—C1c178.6 (3)
C27a—C28a—C29a—C30a0.9 (7)C15c—C13c—C14c—C1c0.2 (5)
C28a—C29a—C30a—C31a0.1 (7)C12c—C13c—C14c—C5c2.0 (5)
C19a—C18a—C31a—C30a178.5 (3)C15c—C13c—C14c—C5c179.6 (3)
C17a—C18a—C31a—C30a2.8 (5)C2c—C1c—C14c—C13c178.6 (4)
C19a—C18a—C31a—C26a1.2 (5)C2c—C1c—C14c—C5c2.0 (5)
C17a—C18a—C31a—C26a177.5 (3)C6c—C5c—C14c—C13c0.3 (5)
C29a—C30a—C31a—C18a179.2 (4)C4c—C5c—C14c—C13c178.9 (3)
C29a—C30a—C31a—C26a1.1 (5)C6c—C5c—C14c—C1c179.8 (3)
C25a—C26a—C31a—C18a0.4 (5)C4c—C5c—C14c—C1c1.7 (5)
C27a—C26a—C31a—C18a178.7 (3)C12c—C13c—C15c—C16c97.6 (4)
C25a—C26a—C31a—C30a179.3 (3)C14c—C13c—C15c—C16c80.7 (4)
C27a—C26a—C31a—C30a1.6 (5)C13c—C15c—C16c—C17c164.3 (3)
C14b—C1b—C2b—C3b1.3 (6)C15c—C16c—C17c—C18c169.2 (3)
C1b—C2b—C3b—C4b0.6 (7)C16c—C17c—C18c—C19c99.2 (4)
C2b—C3b—C4b—C5b0.1 (7)C16c—C17c—C18c—C31c76.9 (4)
C3b—C4b—C5b—C6b179.5 (4)C31c—C18c—C19c—C24c1.6 (5)
C3b—C4b—C5b—C14b0.0 (6)C17c—C18c—C19c—C24c174.4 (3)
C14b—C5b—C6b—C7b1.9 (5)C31c—C18c—C19c—C20c177.7 (3)
C4b—C5b—C6b—C7b177.6 (4)C17c—C18c—C19c—C20c6.3 (5)
C5b—C6b—C7b—C8b178.7 (4)C18c—C19c—C20c—C21c180.0 (4)
C5b—C6b—C7b—C12b2.2 (5)C24c—C19c—C20c—C21c0.6 (5)
C6b—C7b—C8b—C9b179.5 (5)C19c—C20c—C21c—C22c0.8 (7)
C12b—C7b—C8b—C9b1.5 (7)C20c—C21c—C22c—C23c0.2 (7)
C7b—C8b—C9b—C10b1.0 (8)C21c—C22c—C23c—C24c0.6 (7)
C8b—C9b—C10b—C11b0.2 (8)C18c—C19c—C24c—C25c1.7 (5)
C9b—C10b—C11b—C12b0.1 (7)C20c—C19c—C24c—C25c178.9 (3)
C10b—C11b—C12b—C13b179.9 (4)C18c—C19c—C24c—C23c179.2 (3)
C10b—C11b—C12b—C7b0.4 (5)C20c—C19c—C24c—C23c0.2 (5)
C6b—C7b—C12b—C13b0.1 (5)C22c—C23c—C24c—C25c178.3 (4)
C8b—C7b—C12b—C13b179.2 (3)C22c—C23c—C24c—C19c0.8 (6)
C6b—C7b—C12b—C11b179.8 (3)C19c—C24c—C25c—C26c2.2 (5)
C8b—C7b—C12b—C11b1.1 (5)C23c—C24c—C25c—C26c178.7 (3)
C11b—C12b—C13b—C14b177.5 (3)C24c—C25c—C26c—C31c0.7 (5)
C7b—C12b—C13b—C14b2.2 (4)C24c—C25c—C26c—C27c180.0 (3)
C11b—C12b—C13b—C15b2.9 (5)C25c—C26c—C27c—C28c178.8 (4)
C7b—C12b—C13b—C15b177.4 (3)C31c—C26c—C27c—C28c0.5 (6)
C12b—C13b—C14b—C5b2.5 (4)C26c—C27c—C28c—C29c3.3 (8)
C15b—C13b—C14b—C5b177.1 (3)C27c—C28c—C29c—C30c4.4 (8)
C12b—C13b—C14b—C1b178.1 (3)C28c—C29c—C30c—C31c1.6 (7)
C15b—C13b—C14b—C1b2.3 (5)C19c—C18c—C31c—C26c4.5 (5)
C6b—C5b—C14b—C13b0.5 (5)C17c—C18c—C31c—C26c171.7 (3)
C4b—C5b—C14b—C13b180.0 (3)C19c—C18c—C31c—C30c175.7 (3)
C6b—C5b—C14b—C1b179.9 (3)C17c—C18c—C31c—C30c8.1 (5)
C4b—C5b—C14b—C1b0.6 (5)C25c—C26c—C31c—C18c4.1 (5)
C2b—C1b—C14b—C13b179.3 (3)C27c—C26c—C31c—C18c176.6 (3)
C2b—C1b—C14b—C5b1.3 (5)C25c—C26c—C31c—C30c176.2 (3)
C14b—C13b—C15b—C16b99.5 (4)C27c—C26c—C31c—C30c3.2 (5)
C12b—C13b—C15b—C16b80.9 (4)C29c—C30c—C31c—C18c177.6 (4)
C13b—C15b—C16b—C17b170.9 (3)C29c—C30c—C31c—C26c2.2 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C2a—H2a···Cg10.932.863.5722 (5)135
C6c—H6c···Cg2i0.932.953.8708 (4)170
C8b—H8b···Cg3ii0.932.823.7438 (6)173
C8c—H8c···Cg4i0.932.803.6815 (5)159
C17b—H17d···Cg5iii0.972.903.8021 (4)156
C17c—H17e···Cg6ii0.972.903.8054 (4)155
C23a—H23a···Cg7iv0.932.593.5045 (5)167
Symmetry codes: (i) x+1, y, z; (ii) x1/2, y+1/2, z; (iii) x+1, y1/2, z+1/2; (iv) x, y+1/2, z+1/2.
 

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