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. 2016 Apr 8;72(Pt 5):652–655. doi: 10.1107/S2056989016005600
S1A—C8A 1.742 (4) N1B—C11B 1.339 (6)
S1A—C1A 1.768 (4) N1B—N2B 1.346 (5)
O1A—C16A 1.385 (5) N1B—H1NB 0.8800
O1A—C18A 1.422 (5) N2B—N3B 1.281 (6)
O2A—C14A 1.379 (5) N3B—N4B 1.360 (6)
O2A—C19A 1.437 (5) N4B—C11B 1.319 (6)
N1A—C11A 1.317 (6) N4B—H4NB 0.8800
N1A—N2A 1.365 (5) C1B—C2B 1.376 (6)
N1A—H1NA 0.8800 C1B—C9B 1.444 (6)
N2A—N3A 1.313 (7) C2B—C3B 1.433 (6)
N3A—N4A 1.358 (6) C2B—H2B 0.9500
N4A—C11A 1.337 (7) C3B—C8B 1.406 (6)
N4A—H4NA 0.8800 C3B—C4B 1.408 (6)
C1A—C2A 1.348 (6) C4B—C5B 1.391 (6)
C1A—C9A 1.449 (6) C4B—H4B 0.9500
C2A—C3A 1.418 (6) C5B—C6B 1.386 (6)
C2A—H2A 0.9500 C5B—H5B 0.9500
C3A—C4A 1.400 (7) C6B—C7B 1.383 (6)
C3A—C8A 1.413 (6) C6B—H6B 0.9500
C4A—C5A 1.364 (6) C7B—C8B 1.395 (6)
C4A—H4A 0.9500 C7B—H7B 0.9500
C5A—C6A 1.419 (7) C9B—C10B 1.351 (6)
C5A—H5A 0.9500 C9B—H9B 0.9500
C6A—C7A 1.372 (6) C10B—C11B 1.469 (6)
C6A—H6A 0.9500 C10B—C12B 1.494 (5)
C7A—C8A 1.389 (6) C12B—C13B 1.372 (6)
C7A—H7A 0.9500 C12B—C17B 1.416 (6)
C9A—C10A 1.338 (6) C13B—C14B 1.386 (6)
C9A—H9A 0.9500 C13B—H13B 0.9500
C10A—C12A 1.469 (6) C14B—C15B 1.400 (7)
C10A—C11A 1.491 (6) C15B—C16B 1.400 (6)
C12A—C17A 1.363 (6) C15B—H15B 0.9500
C12A—C13A 1.431 (6) C16B—C17B 1.398 (6)
C13A—C14A 1.378 (6) C17B—H17B 0.9500
C13A—H13A 0.9500 C18B—H18D 0.9800
C14A—C15A 1.396 (6) C18B—H18E 0.9800
C15A—C16A 1.359 (6) C18B—H18F 0.9800
C15A—H15A 0.9500 C19B—H19D 0.9800
C16A—C17A 1.394 (6) C19B—H19E 0.9800
C17A—H17A 0.9500 C19B—H19F 0.9800
C18A—H18A 0.9800 C1SA—O1SA 1.421 (7)
C18A—H18B 0.9800 C1SA—H1S1 0.9800
C18A—H18C 0.9800 C1SA—H1S2 0.9800
C19A—H19A 0.9800 C1SA—H1S3 0.9800
C19A—H19B 0.9800 O1SA—H1SA 0.8400
C19A—H19C 0.9800 O1SA—H2SA 0.8400
S1B—C8B 1.733 (4) C1SB—O1SB 1.409 (6)
S1B—C1B 1.750 (4) C1SB—H1S4 0.9800
O1B—C16B 1.345 (5) C1SB—H1S5 0.9800
O1B—C18B 1.425 (5) C1SB—H1S6 0.9800
O2B—C14B 1.355 (6) O1SB—H1SB 0.8400
O2B—C19B 1.415 (6) O1SB—H2SB 0.8400
C8A—S1A—C1A 91.3 (2) C11B—N4B—N3B 108.9 (4)
C16A—O1A—C18A 116.9 (4) C11B—N4B—H4NB 125.5
C14A—O2A—C19A 117.7 (3) N3B—N4B—H4NB 125.5
C11A—N1A—N2A 108.2 (4) C2B—C1B—C9B 122.9 (4)
C11A—N1A—H1NA 125.9 C2B—C1B—S1B 111.2 (3)
N2A—N1A—H1NA 125.9 C9B—C1B—S1B 125.9 (3)
N3A—N2A—N1A 106.8 (4) C1B—C2B—C3B 113.7 (4)
N2A—N3A—N4A 109.6 (4) C1B—C2B—H2B 123.1
C11A—N4A—N3A 106.2 (4) C3B—C2B—H2B 123.1
C11A—N4A—H4NA 126.9 C8B—C3B—C4B 119.8 (4)
N3A—N4A—H4NA 126.9 C8B—C3B—C2B 111.5 (4)
C2A—C1A—C9A 124.6 (4) C4B—C3B—C2B 128.6 (4)
C2A—C1A—S1A 110.8 (3) C5B—C4B—C3B 117.6 (4)
C9A—C1A—S1A 124.6 (3) C5B—C4B—H4B 121.2
C1A—C2A—C3A 115.3 (4) C3B—C4B—H4B 121.2
C1A—C2A—H2A 122.4 C6B—C5B—C4B 121.9 (4)
C3A—C2A—H2A 122.4 C6B—C5B—H5B 119.1
C4A—C3A—C8A 118.2 (4) C4B—C5B—H5B 119.1
C4A—C3A—C2A 130.4 (4) C7B—C6B—C5B 121.3 (4)
C8A—C3A—C2A 111.4 (4) C7B—C6B—H6B 119.4
C5A—C4A—C3A 120.6 (4) C5B—C6B—H6B 119.4
C5A—C4A—H4A 119.7 C6B—C7B—C8B 117.8 (4)
C3A—C4A—H4A 119.7 C6B—C7B—H7B 121.1
C4A—C5A—C6A 120.1 (4) C8B—C7B—H7B 121.1
C4A—C5A—H5A 120.0 C7B—C8B—C3B 121.6 (4)
C6A—C5A—H5A 120.0 C7B—C8B—S1B 126.7 (4)
C7A—C6A—C5A 120.8 (4) C3B—C8B—S1B 111.7 (3)
C7A—C6A—H6A 119.6 C10B—C9B—C1B 129.6 (4)
C5A—C6A—H6A 119.6 C10B—C9B—H9B 115.2
C6A—C7A—C8A 118.6 (4) C1B—C9B—H9B 115.2
C6A—C7A—H7A 120.7 C9B—C10B—C11B 120.1 (4)
C8A—C7A—H7A 120.7 C9B—C10B—C12B 123.0 (4)
C7A—C8A—C3A 121.7 (4) C11B—C10B—C12B 116.9 (4)
C7A—C8A—S1A 127.1 (3) N4B—C11B—N1B 107.2 (4)
C3A—C8A—S1A 111.2 (3) N4B—C11B—C10B 127.0 (4)
C10A—C9A—C1A 131.2 (4) N1B—C11B—C10B 125.8 (4)
C10A—C9A—H9A 114.4 C13B—C12B—C17B 120.9 (4)
C1A—C9A—H9A 114.4 C13B—C12B—C10B 121.3 (4)
C9A—C10A—C12A 124.7 (4) C17B—C12B—C10B 117.7 (4)
C9A—C10A—C11A 120.1 (4) C12B—C13B—C14B 119.9 (4)
C12A—C10A—C11A 115.1 (4) C12B—C13B—H13B 120.0
N1A—C11A—N4A 109.2 (4) C14B—C13B—H13B 120.0
N1A—C11A—C10A 127.6 (4) O2B—C14B—C13B 125.1 (4)
N4A—C11A—C10A 123.2 (4) O2B—C14B—C15B 114.3 (4)
C17A—C12A—C13A 118.3 (4) C13B—C14B—C15B 120.6 (5)
C17A—C12A—C10A 121.9 (4) C14B—C15B—C16B 119.6 (4)
C13A—C12A—C10A 119.8 (4) C14B—C15B—H15B 120.2
C14A—C13A—C12A 118.5 (4) C16B—C15B—H15B 120.2
C14A—C13A—H13A 120.8 O1B—C16B—C17B 115.2 (4)
C12A—C13A—H13A 120.8 O1B—C16B—C15B 124.7 (4)
C13A—C14A—O2A 123.3 (4) C17B—C16B—C15B 120.1 (4)
C13A—C14A—C15A 122.5 (4) C16B—C17B—C12B 118.8 (4)
O2A—C14A—C15A 114.2 (4) C16B—C17B—H17B 120.6
C16A—C15A—C14A 118.0 (4) C12B—C17B—H17B 120.6
C16A—C15A—H15A 121.0 O1B—C18B—H18D 109.5
C14A—C15A—H15A 121.0 O1B—C18B—H18E 109.5
C15A—C16A—O1A 124.0 (4) H18D—C18B—H18E 109.5
C15A—C16A—C17A 121.1 (4) O1B—C18B—H18F 109.5
O1A—C16A—C17A 114.9 (4) H18D—C18B—H18F 109.5
C12A—C17A—C16A 121.7 (4) H18E—C18B—H18F 109.5
C12A—C17A—H17A 119.2 O2B—C19B—H19D 109.5
C16A—C17A—H17A 119.2 O2B—C19B—H19E 109.5
O1A—C18A—H18A 109.5 H19D—C19B—H19E 109.5
O1A—C18A—H18B 109.5 O2B—C19B—H19F 109.5
H18A—C18A—H18B 109.5 H19D—C19B—H19F 109.5
O1A—C18A—H18C 109.5 H19E—C19B—H19F 109.5
H18A—C18A—H18C 109.5 O1SA—C1SA—H1S1 109.5
H18B—C18A—H18C 109.5 O1SA—C1SA—H1S2 109.5
O2A—C19A—H19A 109.5 H1S1—C1SA—H1S2 109.5
O2A—C19A—H19B 109.5 O1SA—C1SA—H1S3 109.5
H19A—C19A—H19B 109.5 H1S1—C1SA—H1S3 109.5
O2A—C19A—H19C 109.5 H1S2—C1SA—H1S3 109.5
H19A—C19A—H19C 109.5 C1SA—O1SA—H1SA 109.5
H19B—C19A—H19C 109.5 C1SA—O1SA—H2SA 109.5
C8B—S1B—C1B 91.9 (2) O1SB—C1SB—H1S4 109.5
C16B—O1B—C18B 118.0 (4) O1SB—C1SB—H1S5 109.5
C14B—O2B—C19B 117.2 (3) H1S4—C1SB—H1S5 109.5
C11B—N1B—N2B 106.8 (4) O1SB—C1SB—H1S6 109.5
C11B—N1B—H1NB 126.6 H1S4—C1SB—H1S6 109.5
N2B—N1B—H1NB 126.6 H1S5—C1SB—H1S6 109.5
N3B—N2B—N1B 110.4 (4) C1SB—O1SB—H1SB 109.5
N2B—N3B—N4B 106.7 (4) C1SB—O1SB—H2SB 109.5
C11A—N1A—N2A—N3A −0.6 (4) C11B—N1B—N2B—N3B −0.8 (5)
N1A—N2A—N3A—N4A 0.9 (5) N1B—N2B—N3B—N4B 0.4 (5)
N2A—N3A—N4A—C11A −0.8 (5) N2B—N3B—N4B—C11B 0.2 (5)
C8A—S1A—C1A—C2A −1.1 (4) C8B—S1B—C1B—C2B 0.5 (4)
C8A—S1A—C1A—C9A 178.9 (4) C8B—S1B—C1B—C9B 179.6 (4)
C9A—C1A—C2A—C3A −178.9 (4) C9B—C1B—C2B—C3B −179.6 (4)
S1A—C1A—C2A—C3A 1.1 (5) S1B—C1B—C2B—C3B −0.4 (5)
C1A—C2A—C3A—C4A −179.1 (5) C1B—C2B—C3B—C8B 0.1 (6)
C1A—C2A—C3A—C8A −0.4 (6) C1B—C2B—C3B—C4B 179.9 (4)
C8A—C3A—C4A—C5A 1.1 (7) C8B—C3B—C4B—C5B −0.1 (7)
C2A—C3A—C4A—C5A 179.7 (5) C2B—C3B—C4B—C5B −180.0 (5)
C3A—C4A—C5A—C6A −0.7 (7) C3B—C4B—C5B—C6B −0.3 (7)
C4A—C5A—C6A—C7A −1.2 (7) C4B—C5B—C6B—C7B 0.4 (8)
C5A—C6A—C7A—C8A 2.6 (7) C5B—C6B—C7B—C8B −0.1 (7)
C6A—C7A—C8A—C3A −2.2 (7) C6B—C7B—C8B—C3B −0.3 (7)
C6A—C7A—C8A—S1A −180.0 (4) C6B—C7B—C8B—S1B 179.7 (4)
C4A—C3A—C8A—C7A 0.4 (7) C4B—C3B—C8B—C7B 0.4 (7)
C2A—C3A—C8A—C7A −178.5 (4) C2B—C3B—C8B—C7B −179.7 (4)
C4A—C3A—C8A—S1A 178.4 (3) C4B—C3B—C8B—S1B −179.6 (4)
C2A—C3A—C8A—S1A −0.4 (5) C2B—C3B—C8B—S1B 0.3 (5)
C1A—S1A—C8A—C7A 178.8 (5) C1B—S1B—C8B—C7B 179.6 (5)
C1A—S1A—C8A—C3A 0.8 (3) C1B—S1B—C8B—C3B −0.4 (4)
C2A—C1A—C9A—C10A 176.3 (5) C2B—C1B—C9B—C10B −176.6 (5)
S1A—C1A—C9A—C10A −3.6 (8) S1B—C1B—C9B—C10B 4.3 (8)
C1A—C9A—C10A—C12A 179.7 (5) C1B—C9B—C10B—C11B −0.1 (8)
C1A—C9A—C10A—C11A −2.2 (8) C1B—C9B—C10B—C12B −178.6 (5)
N2A—N1A—C11A—N4A 0.0 (4) N3B—N4B—C11B—N1B −0.7 (5)
N2A—N1A—C11A—C10A 178.6 (4) N3B—N4B—C11B—C10B 179.4 (4)
N3A—N4A—C11A—N1A 0.5 (4) N2B—N1B—C11B—N4B 0.9 (4)
N3A—N4A—C11A—C10A −178.2 (3) N2B—N1B—C11B—C10B −179.2 (4)
C9A—C10A—C11A—N1A −90.9 (5) C9B—C10B—C11B—N4B −90.0 (6)
C12A—C10A—C11A—N1A 87.3 (5) C12B—C10B—C11B—N4B 88.6 (5)
C9A—C10A—C11A—N4A 87.5 (5) C9B—C10B—C11B—N1B 90.1 (5)
C12A—C10A—C11A—N4A −94.3 (5) C12B—C10B—C11B—N1B −91.3 (5)
C9A—C10A—C12A—C17A 159.7 (5) C9B—C10B—C12B—C13B 19.7 (7)
C11A—C10A—C12A—C17A −18.4 (6) C11B—C10B—C12B—C13B −158.9 (4)
C9A—C10A—C12A—C13A −20.2 (7) C9B—C10B—C12B—C17B −159.0 (5)
C11A—C10A—C12A—C13A 161.6 (4) C11B—C10B—C12B—C17B 22.5 (6)
C17A—C12A—C13A—C14A −2.2 (6) C17B—C12B—C13B—C14B 0.7 (7)
C10A—C12A—C13A—C14A 177.7 (4) C10B—C12B—C13B—C14B −177.9 (4)
C12A—C13A—C14A—O2A −178.9 (4) C19B—O2B—C14B—C13B −7.5 (7)
C12A—C13A—C14A—C15A 2.0 (7) C19B—O2B—C14B—C15B 171.4 (5)
C19A—O2A—C14A—C13A 6.4 (7) C12B—C13B—C14B—O2B 179.0 (4)
C19A—O2A—C14A—C15A −174.5 (4) C12B—C13B—C14B—C15B 0.3 (7)
C13A—C14A—C15A—C16A −1.2 (7) O2B—C14B—C15B—C16B −179.3 (4)
O2A—C14A—C15A—C16A 179.7 (4) C13B—C14B—C15B—C16B −0.4 (7)
C14A—C15A—C16A—O1A −178.8 (4) C18B—O1B—C16B—C17B 179.5 (5)
C14A—C15A—C16A—C17A 0.5 (7) C18B—O1B—C16B—C15B −0.2 (7)
C18A—O1A—C16A—C15A 0.5 (7) C14B—C15B—C16B—O1B 179.3 (4)
C18A—O1A—C16A—C17A −178.9 (4) C14B—C15B—C16B—C17B −0.4 (7)
C13A—C12A—C17A—C16A 1.7 (7) O1B—C16B—C17B—C12B −178.4 (4)
C10A—C12A—C17A—C16A −178.3 (4) C15B—C16B—C17B—C12B 1.3 (7)
C15A—C16A—C17A—C12A −0.8 (8) C13B—C12B—C17B—C16B −1.4 (7)
O1A—C16A—C17A—C12A 178.6 (4) C10B—C12B—C17B—C16B 177.2 (4)