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. 2015 Jul 31;71(Pt 8):o625–o626. doi: 10.1107/S205698901501395X
C1—N2 1.385 (7) C1A—N2A 1.386 (7)
C1—C5 1.460 (7) C1A—C5A 1.472 (7)
C1—O4 1.234 (6) C1A—O4A 1.226 (6)
N2—C3 1.412 (6) N2A—C3A 1.406 (7)
N2—O5 1.391 (5) N2A—O5A 1.389 (5)
C3—C4 1.463 (7) C3A—C4A 1.471 (7)
C3—C14 1.320 (7) C3A—C14A 1.318 (7)
C4—C5 1.349 (7) C4A—C5A 1.347 (7)
C4—O1 1.339 (6) C4A—O1A 1.345 (6)
C5—C6 1.495 (7) C5A—C6A 1.498 (7)
C6—H6 0.9800 C6A—H6A 0.9800
C6—C7 1.563 (7) C6A—C7A 1.540 (7)
C6—O3 1.423 (6) C6A—O3A 1.422 (6)
C7—C8 1.540 (7) C7A—C8A 1.549 (6)
C7—C15 1.523 (7) C7A—C15A 1.526 (7)
C7—O2 1.419 (6) C7A—O2A 1.431 (6)
C8—H8 0.9800 C8A—H8A 0.9800
C8—C9 1.514 (7) C8A—C9A 1.515 (7)
C8—O1 1.475 (6) C8A—O1A 1.455 (6)
C9—H9A 0.9700 C9A—H9AA 0.9700
C9—H9B 0.9700 C9A—H9AB 0.9700
C9—C10 1.518 (7) C9A—C10A 1.529 (7)
C10—H10A 0.9700 C10A—H10C 0.9700
C10—H10B 0.9700 C10A—H10D 0.9700
C10—C11 1.519 (7) C10A—C11A 1.528 (7)
C11—H11A 0.9700 C11A—H11C 0.9700
C11—H11B 0.9700 C11A—H11D 0.9700
C11—C12 1.510 (9) C11A—C12A 1.523 (8)
C12—H12A 0.9700 C12A—H12C 0.9700
C12—H12B 0.9700 C12A—H12D 0.9700
C12—C13 1.511 (10) C12A—C13A 1.527 (8)
C13—H13A 0.9600 C13A—H13D 0.9600
C13—H13B 0.9600 C13A—H13E 0.9600
C13—H13C 0.9600 C13A—H13F 0.9600
C14—H14A 0.9300 C14A—H14C 0.9300
C14—H14B 0.9300 C14A—H14D 0.9300
C15—H15A 0.9600 C15A—H15D 0.9600
C15—H15B 0.9600 C15A—H15E 0.9600
C15—H15C 0.9600 C15A—H15F 0.9600
C16—H16A 0.9600 C16A—H16D 0.9600
C16—H16B 0.9600 C16A—H16E 0.9600
C16—H16C 0.9600 C16A—H16F 0.9600
C16—O5 1.448 (6) C16A—O5A 1.442 (6)
O2—H2 0.8200 O2A—H2A 0.8200
O3—H3 0.8200 O3A—H3A 0.8200
N2—C1—C5 106.4 (4) N2A—C1A—C5A 105.5 (4)
O4—C1—N2 123.6 (5) O4A—C1A—N2A 123.9 (5)
O4—C1—C5 129.9 (5) O4A—C1A—C5A 130.6 (5)
C1—N2—C3 111.3 (4) C1A—N2A—C3A 112.5 (4)
C1—N2—O5 120.6 (4) C1A—N2A—O5A 120.8 (4)
O5—N2—C3 120.0 (4) O5A—N2A—C3A 122.0 (4)
N2—C3—C4 103.3 (4) N2A—C3A—C4A 102.4 (4)
C14—C3—N2 127.0 (5) C14A—C3A—N2A 127.4 (5)
C14—C3—C4 129.7 (5) C14A—C3A—C4A 130.1 (5)
C5—C4—C3 111.2 (4) C5A—C4A—C3A 111.6 (4)
O1—C4—C3 121.4 (4) O1A—C4A—C3A 120.4 (4)
O1—C4—C5 127.4 (5) O1A—C4A—C5A 127.9 (5)
C1—C5—C6 130.4 (4) C1A—C5A—C6A 131.2 (4)
C4—C5—C1 107.1 (4) C4A—C5A—C1A 107.1 (4)
C4—C5—C6 122.5 (5) C4A—C5A—C6A 121.6 (4)
C5—C6—H6 109.0 C5A—C6A—H6A 108.7
C5—C6—C7 108.3 (4) C5A—C6A—C7A 107.3 (4)
C7—C6—H6 109.0 C7A—C6A—H6A 108.7
O3—C6—C5 108.9 (4) O3A—C6A—C5A 112.7 (4)
O3—C6—H6 109.0 O3A—C6A—H6A 108.7
O3—C6—C7 112.6 (4) O3A—C6A—C7A 110.8 (4)
C8—C7—C6 108.5 (4) C6A—C7A—C8A 107.6 (4)
C15—C7—C6 111.0 (4) C15A—C7A—C6A 112.0 (4)
C15—C7—C8 112.8 (4) C15A—C7A—C8A 113.0 (4)
O2—C7—C6 109.4 (4) O2A—C7A—C6A 109.3 (4)
O2—C7—C8 103.5 (4) O2A—C7A—C8A 104.4 (4)
O2—C7—C15 111.4 (4) O2A—C7A—C15A 110.3 (4)
C7—C8—H8 108.3 C7A—C8A—H8A 107.8
C9—C8—C7 114.8 (4) C9A—C8A—C7A 115.7 (4)
C9—C8—H8 108.3 C9A—C8A—H8A 107.8
O1—C8—C7 110.8 (4) O1A—C8A—C7A 110.5 (4)
O1—C8—H8 108.3 O1A—C8A—H8A 107.8
O1—C8—C9 106.1 (4) O1A—C8A—C9A 106.8 (4)
C8—C9—H9A 108.9 C8A—C9A—H9AA 108.9
C8—C9—H9B 108.9 C8A—C9A—H9AB 108.9
C8—C9—C10 113.3 (4) C8A—C9A—C10A 113.5 (4)
H9A—C9—H9B 107.7 H9AA—C9A—H9AB 107.7
C10—C9—H9A 108.9 C10A—C9A—H9AA 108.9
C10—C9—H9B 108.9 C10A—C9A—H9AB 108.9
C9—C10—H10A 108.9 C9A—C10A—H10C 109.3
C9—C10—H10B 108.9 C9A—C10A—H10D 109.3
C9—C10—C11 113.5 (4) H10C—C10A—H10D 107.9
H10A—C10—H10B 107.7 C11A—C10A—C9A 111.7 (5)
C11—C10—H10A 108.9 C11A—C10A—H10C 109.3
C11—C10—H10B 108.9 C11A—C10A—H10D 109.3
C10—C11—H11A 108.8 C10A—C11A—H11C 108.7
C10—C11—H11B 108.8 C10A—C11A—H11D 108.7
H11A—C11—H11B 107.7 H11C—C11A—H11D 107.6
C12—C11—C10 113.9 (5) C12A—C11A—C10A 114.0 (5)
C12—C11—H11A 108.8 C12A—C11A—H11C 108.7
C12—C11—H11B 108.8 C12A—C11A—H11D 108.7
C11—C12—H12A 108.7 C11A—C12A—H12C 109.1
C11—C12—H12B 108.7 C11A—C12A—H12D 109.1
C11—C12—C13 114.2 (7) C11A—C12A—C13A 112.4 (5)
H12A—C12—H12B 107.6 H12C—C12A—H12D 107.8
C13—C12—H12A 108.7 C13A—C12A—H12C 109.1
C13—C12—H12B 108.7 C13A—C12A—H12D 109.1
C12—C13—H13A 109.5 C12A—C13A—H13D 109.5
C12—C13—H13B 109.5 C12A—C13A—H13E 109.5
C12—C13—H13C 109.5 C12A—C13A—H13F 109.5
H13A—C13—H13B 109.5 H13D—C13A—H13E 109.5
H13A—C13—H13C 109.5 H13D—C13A—H13F 109.5
H13B—C13—H13C 109.5 H13E—C13A—H13F 109.5
C3—C14—H14A 120.0 C3A—C14A—H14C 120.0
C3—C14—H14B 120.0 C3A—C14A—H14D 120.0
H14A—C14—H14B 120.0 H14C—C14A—H14D 120.0
C7—C15—H15A 109.5 C7A—C15A—H15D 109.5
C7—C15—H15B 109.5 C7A—C15A—H15E 109.5
C7—C15—H15C 109.5 C7A—C15A—H15F 109.5
H15A—C15—H15B 109.5 H15D—C15A—H15E 109.5
H15A—C15—H15C 109.5 H15D—C15A—H15F 109.5
H15B—C15—H15C 109.5 H15E—C15A—H15F 109.5
H16A—C16—H16B 109.5 H16D—C16A—H16E 109.5
H16A—C16—H16C 109.5 H16D—C16A—H16F 109.5
H16B—C16—H16C 109.5 H16E—C16A—H16F 109.5
O5—C16—H16A 109.5 O5A—C16A—H16D 109.5
O5—C16—H16B 109.5 O5A—C16A—H16E 109.5
O5—C16—H16C 109.5 O5A—C16A—H16F 109.5
C4—O1—C8 112.3 (4) C4A—O1A—C8A 111.8 (4)
C7—O2—H2 109.5 C7A—O2A—H2A 109.5
C6—O3—H3 109.5 C6A—O3A—H3A 109.5
N2—O5—C16 110.1 (4) N2A—O5A—C16A 109.9 (4)
C1—N2—C3—C4 −6.7 (5) C1A—N2A—C3A—C4A 8.7 (5)
C1—N2—C3—C14 173.8 (5) C1A—N2A—C3A—C14A −170.0 (5)
C1—N2—O5—C16 107.4 (5) C1A—N2A—O5A—C16A 76.8 (6)
C1—C5—C6—C7 −165.0 (5) C1A—C5A—C6A—C7A −162.9 (5)
C1—C5—C6—O3 −42.4 (7) C1A—C5A—C6A—O3A −40.7 (7)
N2—C1—C5—C4 −6.6 (5) N2A—C1A—C5A—C4A 5.5 (5)
N2—C1—C5—C6 173.7 (5) N2A—C1A—C5A—C6A −172.8 (5)
N2—C3—C4—C5 2.4 (5) N2A—C3A—C4A—C5A −5.0 (5)
N2—C3—C4—O1 −176.8 (4) N2A—C3A—C4A—O1A 172.2 (4)
C3—N2—O5—C16 −106.7 (5) C3A—N2A—O5A—C16A −77.1 (6)
C3—C4—C5—C1 2.5 (6) C3A—C4A—C5A—C1A −0.2 (6)
C3—C4—C5—C6 −177.7 (4) C3A—C4A—C5A—C6A 178.2 (4)
C3—C4—O1—C8 −166.3 (4) C3A—C4A—O1A—C8A −164.3 (4)
C4—C5—C6—C7 15.3 (7) C4A—C5A—C6A—C7A 19.1 (6)
C4—C5—C6—O3 137.9 (5) C4A—C5A—C6A—O3A 141.3 (4)
C5—C1—N2—C3 8.4 (6) C5A—C1A—N2A—C3A −9.1 (6)
C5—C1—N2—O5 157.1 (4) C5A—C1A—N2A—O5A −165.3 (4)
C5—C4—O1—C8 14.7 (7) C5A—C4A—O1A—C8A 12.4 (7)
C5—C6—C7—C8 −45.3 (5) C5A—C6A—C7A—C8A −49.7 (5)
C5—C6—C7—C15 79.3 (5) C5A—C6A—C7A—C15A 75.0 (5)
C5—C6—C7—O2 −157.4 (4) C5A—C6A—C7A—O2A −162.5 (4)
C6—C7—C8—C9 −176.2 (4) C6A—C7A—C8A—C9A −171.8 (4)
C6—C7—C8—O1 63.7 (5) C6A—C7A—C8A—O1A 66.7 (5)
C7—C8—C9—C10 170.0 (5) C7A—C8A—C9A—C10A 168.8 (4)
C7—C8—O1—C4 −47.0 (5) C7A—C8A—O1A—C4A −45.8 (5)
C8—C9—C10—C11 176.6 (5) C8A—C9A—C10A—C11A −171.9 (5)
C9—C8—O1—C4 −172.2 (4) C9A—C8A—O1A—C4A −172.5 (4)
C9—C10—C11—C12 178.0 (6) C9A—C10A—C11A—C12A 177.7 (5)
C10—C11—C12—C13 177.0 (8) C10A—C11A—C12A—C13A 179.3 (6)
C14—C3—C4—C5 −178.1 (5) C14A—C3A—C4A—C5A 173.7 (5)
C14—C3—C4—O1 2.7 (8) C14A—C3A—C4A—O1A −9.1 (8)
C15—C7—C8—C9 60.4 (6) C15A—C7A—C8A—C9A 64.2 (6)
C15—C7—C8—O1 −59.7 (5) C15A—C7A—C8A—O1A −57.4 (5)
O1—C4—C5—C1 −178.4 (5) O1A—C4A—C5A—C1A −177.1 (5)
O1—C4—C5—C6 1.4 (8) O1A—C4A—C5A—C6A 1.3 (8)
O1—C8—C9—C10 −67.3 (6) O1A—C8A—C9A—C10A −67.7 (6)
O2—C7—C8—C9 −60.1 (5) O2A—C7A—C8A—C9A −55.7 (5)
O2—C7—C8—O1 179.8 (4) O2A—C7A—C8A—O1A −177.2 (4)
O3—C6—C7—C8 −165.6 (4) O3A—C6A—C7A—C8A −173.1 (4)
O3—C6—C7—C15 −41.1 (6) O3A—C6A—C7A—C15A −48.4 (5)
O3—C6—C7—O2 82.2 (5) O3A—C6A—C7A—O2A 74.1 (5)
O4—C1—N2—C3 −173.2 (5) O4A—C1A—N2A—C3A 173.0 (5)
O4—C1—N2—O5 −24.5 (7) O4A—C1A—N2A—O5A 16.8 (8)
O4—C1—C5—C4 175.2 (5) O4A—C1A—C5A—C4A −176.8 (5)
O4—C1—C5—C6 −4.6 (9) O4A—C1A—C5A—C6A 5.0 (9)
O5—N2—C3—C4 −155.6 (4) O5A—N2A—C3A—C4A 164.6 (4)
O5—N2—C3—C14 24.9 (8) O5A—N2A—C3A—C14A −14.2 (8)