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. 2015 Nov 25;71(Pt 12):1525–1527. doi: 10.1107/S205698901502201X
S1A—C12A 1.6621 (18) S1B—C12B 1.6618 (19)
F1A—C20A 1.356 (2) F1B—C20B 1.359 (2)
N1A—C1A 1.382 (2) N1B—C1B 1.386 (2)
N1A—C8A 1.399 (2) N1B—C8B 1.394 (2)
N1A—C14A 1.479 (2) N1B—C14B 1.473 (2)
N2A—C11A 1.283 (2) N2B—C11B 1.281 (2)
N2A—N3A 1.3940 (18) N2B—N3B 1.3955 (18)
N3A—C13A 1.368 (2) N3B—C13B 1.362 (2)
N3A—C12A 1.385 (2) N3B—C12B 1.386 (2)
N4A—C12A 1.344 (2) N4B—C12B 1.341 (2)
N4A—N5A 1.372 (2) N4B—N5B 1.371 (2)
N4A—H4AB 0.91 (3) N4B—H4BB 0.90 (3)
N5A—C13A 1.287 (2) N5B—C13B 1.287 (2)
C1A—C2A 1.395 (2) C1B—C2B 1.394 (2)
C1A—C6A 1.411 (2) C1B—C6B 1.409 (2)
C2A—C3A 1.373 (3) C2B—C3B 1.377 (3)
C2A—H2AA 0.9300 C2B—H2BA 0.9300
C3A—C4A 1.396 (3) C3B—C4B 1.394 (3)
C3A—H3AA 0.9300 C3B—H3BA 0.9300
C4A—C5A 1.371 (3) C4B—C5B 1.367 (3)
C4A—H4AA 0.9300 C4B—H4BA 0.9300
C5A—C6A 1.402 (2) C5B—C6B 1.402 (2)
C5A—H5AA 0.9300 C5B—H5BA 0.9300
C6A—C7A 1.417 (2) C6B—C7B 1.423 (2)
C7A—C8A 1.388 (2) C7B—C8B 1.385 (2)
C7A—C17A 1.478 (2) C7B—C17B 1.473 (2)
C8A—C9A 1.436 (2) C8B—C9B 1.437 (2)
C9A—C10A 1.342 (2) C9B—C10B 1.335 (2)
C9A—H9AA 0.9300 C9B—H9BA 0.9300
C10A—C11A 1.429 (2) C10B—C11B 1.432 (2)
C10A—H10A 0.9300 C10B—H10B 0.9300
C11A—H11A 0.9300 C11B—H11B 0.9300
C13A—H13A 0.9300 C13B—H13B 0.9300
C14A—C15A 1.514 (3) C14B—C15B 1.518 (3)
C14A—C16A 1.518 (3) C14B—C16B 1.520 (3)
C14A—H14A 0.9800 C14B—H14B 0.9800
C15A—H15A 0.9600 C15B—H15D 0.9600
C15A—H15B 0.9600 C15B—H15E 0.9600
C15A—H15C 0.9600 C15B—H15F 0.9600
C16A—H16A 0.9600 C16B—H16D 0.9600
C16A—H16B 0.9600 C16B—H16E 0.9600
C16A—H16C 0.9600 C16B—H16F 0.9600
C17A—C22A 1.379 (2) C17B—C18B 1.386 (3)
C17A—C18A 1.386 (2) C17B—C22B 1.389 (2)
C18A—C19A 1.381 (2) C18B—C19B 1.384 (3)
C18A—H18A 0.9300 C18B—H18B 0.9300
C19A—C20A 1.356 (3) C19B—C20B 1.364 (3)
C19A—H19A 0.9300 C19B—H19B 0.9300
C20A—C21A 1.353 (3) C20B—C21B 1.354 (3)
C21A—C22A 1.385 (3) C21B—C22B 1.385 (3)
C21A—H21A 0.9300 C21B—H21B 0.9300
C22A—H22A 0.9300 C22B—H22B 0.9300
C1A—N1A—C8A 107.86 (13) C1B—N1B—C8B 107.49 (14)
C1A—N1A—C14A 124.51 (13) C1B—N1B—C14B 125.46 (14)
C8A—N1A—C14A 126.36 (13) C8B—N1B—C14B 124.92 (14)
C11A—N2A—N3A 117.96 (13) C11B—N2B—N3B 116.57 (14)
C13A—N3A—C12A 108.07 (14) C13B—N3B—C12B 108.25 (14)
C13A—N3A—N2A 119.78 (13) C13B—N3B—N2B 120.17 (14)
C12A—N3A—N2A 131.35 (14) C12B—N3B—N2B 131.03 (15)
C12A—N4A—N5A 114.68 (15) C12B—N4B—N5B 114.71 (15)
C12A—N4A—H4AB 124.6 (16) C12B—N4B—H4BB 125.5 (17)
N5A—N4A—H4AB 120.5 (16) N5B—N4B—H4BB 119.8 (17)
C13A—N5A—N4A 103.21 (14) C13B—N5B—N4B 103.27 (15)
N1A—C1A—C2A 131.02 (15) N1B—C1B—C2B 130.38 (17)
N1A—C1A—C6A 108.27 (14) N1B—C1B—C6B 108.73 (14)
C2A—C1A—C6A 120.71 (15) C2B—C1B—C6B 120.88 (16)
C3A—C2A—C1A 117.77 (17) C3B—C2B—C1B 117.91 (18)
C3A—C2A—H2AA 121.1 C3B—C2B—H2BA 121.0
C1A—C2A—H2AA 121.1 C1B—C2B—H2BA 121.0
C2A—C3A—C4A 122.14 (18) C2B—C3B—C4B 121.70 (17)
C2A—C3A—H3AA 118.9 C2B—C3B—H3BA 119.1
C4A—C3A—H3AA 118.9 C4B—C3B—H3BA 119.1
C5A—C4A—C3A 120.66 (17) C5B—C4B—C3B 120.80 (17)
C5A—C4A—H4AA 119.7 C5B—C4B—H4BA 119.6
C3A—C4A—H4AA 119.7 C3B—C4B—H4BA 119.6
C4A—C5A—C6A 118.62 (17) C4B—C5B—C6B 119.06 (18)
C4A—C5A—H5AA 120.7 C4B—C5B—H5BA 120.5
C6A—C5A—H5AA 120.7 C6B—C5B—H5BA 120.5
C5A—C6A—C1A 120.09 (15) C5B—C6B—C1B 119.59 (15)
C5A—C6A—C7A 132.27 (15) C5B—C6B—C7B 133.36 (17)
C1A—C6A—C7A 107.63 (14) C1B—C6B—C7B 107.05 (14)
C8A—C7A—C6A 106.91 (14) C8B—C7B—C6B 107.00 (15)
C8A—C7A—C17A 128.82 (14) C8B—C7B—C17B 125.95 (15)
C6A—C7A—C17A 124.25 (14) C6B—C7B—C17B 127.04 (15)
C7A—C8A—N1A 109.33 (13) C7B—C8B—N1B 109.70 (14)
C7A—C8A—C9A 122.57 (14) C7B—C8B—C9B 122.96 (15)
N1A—C8A—C9A 127.96 (14) N1B—C8B—C9B 127.25 (15)
C10A—C9A—C8A 132.44 (15) C10B—C9B—C8B 132.70 (16)
C10A—C9A—H9AA 113.8 C10B—C9B—H9BA 113.7
C8A—C9A—H9AA 113.8 C8B—C9B—H9BA 113.7
C9A—C10A—C11A 119.92 (15) C9B—C10B—C11B 118.64 (16)
C9A—C10A—H10A 120.0 C9B—C10B—H10B 120.7
C11A—C10A—H10A 120.0 C11B—C10B—H10B 120.7
N2A—C11A—C10A 119.84 (15) N2B—C11B—C10B 120.80 (16)
N2A—C11A—H11A 120.1 N2B—C11B—H11B 119.6
C10A—C11A—H11A 120.1 C10B—C11B—H11B 119.6
N4A—C12A—N3A 101.82 (14) N4B—C12B—N3B 101.69 (15)
N4A—C12A—S1A 126.62 (13) N4B—C12B—S1B 126.76 (14)
N3A—C12A—S1A 131.56 (13) N3B—C12B—S1B 131.55 (13)
N5A—C13A—N3A 112.20 (16) N5B—C13B—N3B 112.06 (17)
N5A—C13A—H13A 123.9 N5B—C13B—H13B 124.0
N3A—C13A—H13A 123.9 N3B—C13B—H13B 124.0
N1A—C14A—C15A 111.43 (16) N1B—C14B—C15B 110.91 (17)
N1A—C14A—C16A 111.89 (15) N1B—C14B—C16B 112.39 (15)
C15A—C14A—C16A 112.67 (16) C15B—C14B—C16B 112.68 (17)
N1A—C14A—H14A 106.8 N1B—C14B—H14B 106.8
C15A—C14A—H14A 106.8 C15B—C14B—H14B 106.8
C16A—C14A—H14A 106.8 C16B—C14B—H14B 106.8
C14A—C15A—H15A 109.5 C14B—C15B—H15D 109.5
C14A—C15A—H15B 109.5 C14B—C15B—H15E 109.5
H15A—C15A—H15B 109.5 H15D—C15B—H15E 109.5
C14A—C15A—H15C 109.5 C14B—C15B—H15F 109.5
H15A—C15A—H15C 109.5 H15D—C15B—H15F 109.5
H15B—C15A—H15C 109.5 H15E—C15B—H15F 109.5
C14A—C16A—H16A 109.5 C14B—C16B—H16D 109.5
C14A—C16A—H16B 109.5 C14B—C16B—H16E 109.5
H16A—C16A—H16B 109.5 H16D—C16B—H16E 109.5
C14A—C16A—H16C 109.5 C14B—C16B—H16F 109.5
H16A—C16A—H16C 109.5 H16D—C16B—H16F 109.5
H16B—C16A—H16C 109.5 H16E—C16B—H16F 109.5
C22A—C17A—C18A 117.71 (16) C18B—C17B—C22B 117.97 (17)
C22A—C17A—C7A 122.67 (15) C18B—C17B—C7B 120.80 (15)
C18A—C17A—C7A 119.54 (15) C22B—C17B—C7B 121.23 (17)
C19A—C18A—C17A 121.63 (17) C19B—C18B—C17B 121.48 (18)
C19A—C18A—H18A 119.2 C19B—C18B—H18B 119.3
C17A—C18A—H18A 119.2 C17B—C18B—H18B 119.3
C20A—C19A—C18A 118.09 (18) C20B—C19B—C18B 118.0 (2)
C20A—C19A—H19A 121.0 C20B—C19B—H19B 121.0
C18A—C19A—H19A 121.0 C18B—C19B—H19B 121.0
C21A—C20A—C19A 122.76 (18) C21B—C20B—F1B 118.8 (2)
C21A—C20A—F1A 118.94 (19) C21B—C20B—C19B 122.98 (19)
C19A—C20A—F1A 118.30 (19) F1B—C20B—C19B 118.3 (2)
C20A—C21A—C22A 118.65 (19) C20B—C21B—C22B 118.66 (19)
C20A—C21A—H21A 120.7 C20B—C21B—H21B 120.7
C22A—C21A—H21A 120.7 C22B—C21B—H21B 120.7
C17A—C22A—C21A 121.14 (18) C21B—C22B—C17B 120.9 (2)
C17A—C22A—H22A 119.4 C21B—C22B—H22B 119.6
C21A—C22A—H22A 119.4 C17B—C22B—H22B 119.6
C11A—N2A—N3A—C13A −162.30 (17) C11B—N2B—N3B—C13B −157.5 (2)
C11A—N2A—N3A—C12A 29.3 (3) C11B—N2B—N3B—C12B 32.0 (3)
C12A—N4A—N5A—C13A 0.0 (2) C12B—N4B—N5B—C13B 0.0 (3)
C8A—N1A—C1A—C2A −178.94 (19) C8B—N1B—C1B—C2B −177.88 (19)
C14A—N1A—C1A—C2A 13.3 (3) C14B—N1B—C1B—C2B 18.1 (3)
C8A—N1A—C1A—C6A 0.66 (19) C8B—N1B—C1B—C6B 1.4 (2)
C14A—N1A—C1A—C6A −167.09 (15) C14B—N1B—C1B—C6B −162.60 (16)
N1A—C1A—C2A—C3A 178.64 (19) N1B—C1B—C2B—C3B −179.10 (19)
C6A—C1A—C2A—C3A −0.9 (3) C6B—C1B—C2B—C3B 1.7 (3)
C1A—C2A—C3A—C4A 0.6 (3) C1B—C2B—C3B—C4B 0.5 (3)
C2A—C3A—C4A—C5A 0.3 (3) C2B—C3B—C4B—C5B −2.1 (3)
C3A—C4A—C5A—C6A −0.8 (3) C3B—C4B—C5B—C6B 1.5 (3)
C4A—C5A—C6A—C1A 0.4 (3) C4B—C5B—C6B—C1B 0.6 (3)
C4A—C5A—C6A—C7A −178.17 (19) C4B—C5B—C6B—C7B −179.50 (19)
N1A—C1A—C6A—C5A −179.20 (16) N1B—C1B—C6B—C5B 178.37 (16)
C2A—C1A—C6A—C5A 0.4 (3) C2B—C1B—C6B—C5B −2.3 (3)
N1A—C1A—C6A—C7A −0.31 (19) N1B—C1B—C6B—C7B −1.53 (19)
C2A—C1A—C6A—C7A 179.35 (17) C2B—C1B—C6B—C7B 177.81 (17)
C5A—C6A—C7A—C8A 178.54 (19) C5B—C6B—C7B—C8B −178.80 (19)
C1A—C6A—C7A—C8A −0.17 (19) C1B—C6B—C7B—C8B 1.08 (19)
C5A—C6A—C7A—C17A 0.2 (3) C5B—C6B—C7B—C17B 2.4 (3)
C1A—C6A—C7A—C17A −178.53 (15) C1B—C6B—C7B—C17B −177.68 (17)
C6A—C7A—C8A—N1A 0.59 (19) C6B—C7B—C8B—N1B −0.3 (2)
C17A—C7A—C8A—N1A 178.84 (16) C17B—C7B—C8B—N1B 178.53 (16)
C6A—C7A—C8A—C9A −175.47 (16) C6B—C7B—C8B—C9B −177.13 (16)
C17A—C7A—C8A—C9A 2.8 (3) C17B—C7B—C8B—C9B 1.7 (3)
C1A—N1A—C8A—C7A −0.78 (19) C1B—N1B—C8B—C7B −0.7 (2)
C14A—N1A—C8A—C7A 166.68 (16) C14B—N1B—C8B—C7B 163.39 (16)
C1A—N1A—C8A—C9A 175.00 (17) C1B—N1B—C8B—C9B 176.01 (17)
C14A—N1A—C8A—C9A −17.5 (3) C14B—N1B—C8B—C9B −19.9 (3)
C7A—C8A—C9A—C10A 158.93 (19) C7B—C8B—C9B—C10B 155.7 (2)
N1A—C8A—C9A—C10A −16.4 (3) N1B—C8B—C9B—C10B −20.6 (3)
C8A—C9A—C10A—C11A −173.41 (18) C8B—C9B—C10B—C11B −174.33 (19)
N3A—N2A—C11A—C10A −174.54 (15) N3B—N2B—C11B—C10B −174.83 (17)
C9A—C10A—C11A—N2A 178.49 (17) C9B—C10B—C11B—N2B 179.52 (19)
N5A—N4A—C12A—N3A −0.8 (2) N5B—N4B—C12B—N3B −0.6 (2)
N5A—N4A—C12A—S1A 178.96 (15) N5B—N4B—C12B—S1B 178.81 (17)
C13A—N3A—C12A—N4A 1.21 (19) C13B—N3B—C12B—N4B 1.0 (2)
N2A—N3A—C12A—N4A 170.61 (17) N2B—N3B—C12B—N4B 172.32 (19)
C13A—N3A—C12A—S1A −178.51 (16) C13B—N3B—C12B—S1B −178.40 (19)
N2A—N3A—C12A—S1A −9.1 (3) N2B—N3B—C12B—S1B −7.1 (3)
N4A—N5A—C13A—N3A 0.8 (2) N4B—N5B—C13B—N3B 0.7 (3)
C12A—N3A—C13A—N5A −1.4 (2) C12B—N3B—C13B—N5B −1.1 (3)
N2A—N3A—C13A—N5A −172.20 (16) N2B—N3B—C13B—N5B −173.56 (19)
C1A—N1A—C14A—C15A −75.0 (2) C1B—N1B—C14B—C15B −78.5 (2)
C8A—N1A—C14A—C15A 119.51 (19) C8B—N1B—C14B—C15B 120.25 (19)
C1A—N1A—C14A—C16A 52.1 (2) C1B—N1B—C14B—C16B 48.7 (2)
C8A—N1A—C14A—C16A −113.34 (19) C8B—N1B—C14B—C16B −112.61 (19)
C8A—C7A—C17A—C22A −64.4 (3) C8B—C7B—C17B—C18B 125.1 (2)
C6A—C7A—C17A—C22A 113.6 (2) C6B—C7B—C17B—C18B −56.4 (3)
C8A—C7A—C17A—C18A 119.0 (2) C8B—C7B—C17B—C22B −54.0 (3)
C6A—C7A—C17A—C18A −63.0 (2) C6B—C7B—C17B—C22B 124.5 (2)
C22A—C17A—C18A—C19A 0.2 (3) C22B—C17B—C18B—C19B 2.2 (3)
C7A—C17A—C18A—C19A 176.91 (17) C7B—C17B—C18B—C19B −176.87 (18)
C17A—C18A—C19A—C20A −1.1 (3) C17B—C18B—C19B—C20B −1.1 (3)
C18A—C19A—C20A—C21A 1.4 (4) C18B—C19B—C20B—C21B −0.7 (3)
C18A—C19A—C20A—F1A −177.68 (19) C18B—C19B—C20B—F1B 179.67 (19)
C19A—C20A—C21A—C22A −0.5 (4) F1B—C20B—C21B—C22B −179.12 (19)
F1A—C20A—C21A—C22A 178.5 (2) C19B—C20B—C21B—C22B 1.2 (3)
C18A—C17A—C22A—C21A 0.7 (3) C20B—C21B—C22B—C17B 0.0 (3)
C7A—C17A—C22A—C21A −176.0 (2) C18B—C17B—C22B—C21B −1.6 (3)
C20A—C21A—C22A—C17A −0.5 (4) C7B—C17B—C22B—C21B 177.44 (18)