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. 2017 Sep 19;73(Pt 10):1513–1516. doi: 10.1107/S205698901701324X

Table 2. Experimental details.

Crystal data
Chemical formula C32H40NO2·C7H3N2O6
M r 681.76
Crystal system, space group Monoclinic, P21/c
Temperature (K) 293
a, b, c (Å) 5.9168 (3), 28.3733 (12), 21.0782 (11)
β (°) 97.836 (5)
V3) 3505.6 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.09
Crystal size (mm) 0.23 × 0.21 × 0.18
 
Data collection
Diffractometer Rigaku Saturn724
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.956, 0.984
No. of measured, independent and observed [I > 2σ(I)] reflections 40112, 7331, 4388
R int 0.061
(sin θ/λ)max−1) 0.629
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.065, 0.179, 1.05
No. of reflections 7331
No. of parameters 470
No. of restraints 22
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.20, −0.25

Computer programs: CrystalClear (Rigaku, 2011), SHELXS86 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009).