The crystal structure of pimecrolimus Form B has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Pimecrolimus crystallizes in the space group P21 (#4) with a = 15.28864(7), b = 13.31111(4), c = 10.95529(5) Å, β = 96.1542(3)°, V = 2216.649(9) Å3, and Z = 2. Although there are an intramolecular six-ring hydrogen bond and some larger chain and ring patterns, the crystal structure is dominated by van der Waals interactions. There is a significant difference between the conformation of the Rietveld-refined and the DFT-optimized structures in one portion of the macrocyclic ring. Although weak, intermolecular interactions are apparently important in determining the solid-state conformation. The powder pattern is included in the Powder Diffraction File™ (PDF®) as entry 00-066-1619. This study provides the atomic coordinates to be added to the PDF entry.

中文翻译：

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吡美莫司 B 型 C43H68ClNO11 的晶体结构

吡美莫司 B 型的晶体结构已使用同步加速器 X 射线粉末衍射数据进行求解和改进，并使用密度泛函技术进行了优化。吡美莫司在空间群中结晶磷21(#4) 与一种= 15.28864(7),b= 13.31111(4),C= 10.95529(5) 埃，β= 96.1542(3)°,五= 2216.649(9) Å3， 和Z= 2. 虽然存在分子内六环氢键和一些较大的链环模式，但晶体结构以范德华相互作用为主。在大环的一部分中，Rietveld 精制结构和 DFT 优化结构的构象存在显着差异。虽然微弱，但分子间相互作用在确定固态构象方面显然很重要。粉末图案作为条目 00-066-1619 包含在 Powder Diffraction File™ (PDF®) 中。本研究提供了要添加到 PDF 条目的原子坐标。