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. 2020 Oct 9;76(Pt 11):1741–1747. doi: 10.1107/S2056989020013341
N1—H1 0.86 (3) C19—C20 1.398 (3)
N1—C1 1.367 (3) C20—H20 0.9500
N1—C4 1.377 (3) C20—C21 1.384 (3)
N2—C19 1.339 (3) C21—H21 0.9500
N2—C23 1.355 (3) C21—C22 1.377 (3)
N3—H3 0.89 (3) C22—H22 0.9500
N3—C24 1.376 (3) C22—C23 1.394 (3)
N3—C27 1.360 (3) C23—C24 1.460 (3)
C1—C2 1.378 (4) C24—C25 1.390 (3)
C1—C5 1.474 (3) C25—C26 1.417 (3)
C2—H2 0.9500 C25—C28 1.490 (3)
C2—C3 1.427 (3) C26—H26 0.9500
C3—C4 1.389 (3) C26—C27 1.386 (3)
C3—C12 1.474 (3) C27—C35 1.466 (3)
C4—C19 1.473 (3) C28—C29 1.387 (3)
C5—C6 1.382 (4) C28—C33 1.393 (3)
C5—C10 1.399 (4) C29—H29 0.9500
C6—H6 0.9500 C29—C30 1.387 (3)
C6—C7 1.391 (4) C30—H30 0.9500
C7—H7 0.9500 C30—C31 1.382 (4)
C7—C8 1.384 (4) C31—C32 1.391 (4)
C8—C9 1.372 (4) C31—C34 1.510 (3)
C8—C11 1.511 (4) C32—H32 0.9500
C9—H9 0.9500 C32—C33 1.394 (3)
C9—C10 1.393 (4) C33—H33 0.9500
C10—H10 0.9500 C34—H34A 0.9800
C11—H11A 0.9800 C34—H34B 0.9800
C11—H11B 0.9800 C34—H34C 0.9800
C11—H11C 0.9800 C35—C36 1.395 (3)
C12—C13 1.392 (4) C35—C40 1.395 (3)
C12—C17 1.400 (3) C36—H36 0.9500
C13—H13 0.9500 C36—C37 1.388 (3)
C13—C14 1.391 (4) C37—H37 0.9500
C14—H14 0.9500 C37—C38 1.396 (4)
C14—C15 1.391 (4) C38—C39 1.386 (4)
C15—C16 1.388 (4) C38—C41 1.513 (3)
C15—C18 1.510 (4) C39—H39 0.9500
C16—H16 0.9500 C39—C40 1.388 (3)
C16—C17 1.391 (3) C40—H40 0.9500
C17—H17 0.9500 C41—H41A 0.9800
C18—H18A 0.9800 C41—H41B 0.9800
C18—H18B 0.9800 C41—H41C 0.9800
C18—H18C 0.9800
C1—N1—H1 129.5 (17) C21—C20—C19 117.8 (2)
C1—N1—C4 111.0 (2) C21—C20—H20 121.1
C4—N1—H1 119.0 (17) C20—C21—H21 119.8
C19—N2—C23 119.21 (19) C22—C21—C20 120.5 (2)
C24—N3—H3 117.5 (18) C22—C21—H21 119.8
C27—N3—H3 130.8 (18) C21—C22—H22 120.7
C27—N3—C24 111.56 (19) C21—C22—C23 118.7 (2)
N1—C1—C2 106.8 (2) C23—C22—H22 120.7
N1—C1—C5 120.2 (2) N2—C23—C22 121.3 (2)
C2—C1—C5 132.9 (2) N2—C23—C24 114.15 (19)
C1—C2—H2 125.8 C22—C23—C24 124.5 (2)
C1—C2—C3 108.5 (2) N3—C24—C23 117.7 (2)
C3—C2—H2 125.8 N3—C24—C25 106.4 (2)
C2—C3—C12 124.5 (2) C25—C24—C23 135.9 (2)
C4—C3—C2 106.6 (2) C24—C25—C26 107.4 (2)
C4—C3—C12 128.7 (2) C24—C25—C28 126.4 (2)
N1—C4—C3 107.1 (2) C26—C25—C28 126.2 (2)
N1—C4—C19 116.7 (2) C25—C26—H26 126.0
C3—C4—C19 136.2 (2) C27—C26—C25 108.1 (2)
C6—C5—C1 121.3 (2) C27—C26—H26 126.0
C6—C5—C10 117.9 (2) N3—C27—C26 106.6 (2)
C10—C5—C1 120.8 (2) N3—C27—C35 121.5 (2)
C5—C6—H6 119.5 C26—C27—C35 131.9 (2)
C5—C6—C7 121.0 (3) C29—C28—C25 121.8 (2)
C7—C6—H6 119.5 C29—C28—C33 117.9 (2)
C6—C7—H7 119.3 C33—C28—C25 120.2 (2)
C8—C7—C6 121.3 (3) C28—C29—H29 119.4
C8—C7—H7 119.3 C28—C29—C30 121.2 (2)
C7—C8—C11 121.3 (3) C30—C29—H29 119.4
C9—C8—C7 117.6 (2) C29—C30—H30 119.5
C9—C8—C11 121.2 (3) C31—C30—C29 121.1 (2)
C8—C9—H9 119.0 C31—C30—H30 119.5
C8—C9—C10 122.0 (3) C30—C31—C32 118.1 (2)
C10—C9—H9 119.0 C30—C31—C34 120.8 (2)
C5—C10—H10 119.9 C32—C31—C34 121.1 (2)
C9—C10—C5 120.1 (3) C31—C32—H32 119.5
C9—C10—H10 119.9 C31—C32—C33 120.9 (2)
C8—C11—H11A 109.5 C33—C32—H32 119.5
C8—C11—H11B 109.5 C28—C33—C32 120.7 (2)
C8—C11—H11C 109.5 C28—C33—H33 119.6
H11A—C11—H11B 109.5 C32—C33—H33 119.6
H11A—C11—H11C 109.5 C31—C34—H34A 109.5
H11B—C11—H11C 109.5 C31—C34—H34B 109.5
C13—C12—C3 121.0 (2) C31—C34—H34C 109.5
C13—C12—C17 117.7 (2) H34A—C34—H34B 109.5
C17—C12—C3 121.3 (2) H34A—C34—H34C 109.5
C12—C13—H13 119.3 H34B—C34—H34C 109.5
C14—C13—C12 121.4 (2) C36—C35—C27 120.9 (2)
C14—C13—H13 119.3 C36—C35—C40 117.9 (2)
C13—C14—H14 119.6 C40—C35—C27 121.2 (2)
C13—C14—C15 120.9 (3) C35—C36—H36 119.6
C15—C14—H14 119.6 C37—C36—C35 120.7 (2)
C14—C15—C18 121.4 (3) C37—C36—H36 119.6
C16—C15—C14 118.0 (2) C36—C37—H37 119.4
C16—C15—C18 120.5 (2) C36—C37—C38 121.3 (2)
C15—C16—H16 119.3 C38—C37—H37 119.4
C15—C16—C17 121.4 (2) C37—C38—C41 120.9 (2)
C17—C16—H16 119.3 C39—C38—C37 117.9 (2)
C12—C17—H17 119.6 C39—C38—C41 121.3 (2)
C16—C17—C12 120.7 (2) C38—C39—H39 119.4
C16—C17—H17 119.6 C38—C39—C40 121.2 (2)
C15—C18—H18A 109.5 C40—C39—H39 119.4
C15—C18—H18B 109.5 C35—C40—H40 119.5
C15—C18—H18C 109.5 C39—C40—C35 121.1 (2)
H18A—C18—H18B 109.5 C39—C40—H40 119.5
H18A—C18—H18C 109.5 C38—C41—H41A 109.5
H18B—C18—H18C 109.5 C38—C41—H41B 109.5
N2—C19—C4 114.3 (2) C38—C41—H41C 109.5
N2—C19—C20 122.3 (2) H41A—C41—H41B 109.5
C20—C19—C4 123.3 (2) H41A—C41—H41C 109.5
C19—C20—H20 121.1 H41B—C41—H41C 109.5
N1—C1—C2—C3 0.1 (3) C15—C16—C17—C12 1.0 (4)
N1—C1—C5—C6 19.5 (4) C17—C12—C13—C14 1.5 (4)
N1—C1—C5—C10 −160.0 (3) C18—C15—C16—C17 178.2 (2)
N1—C4—C19—N2 −12.1 (3) C19—N2—C23—C22 3.1 (3)
N1—C4—C19—C20 165.2 (2) C19—N2—C23—C24 −175.5 (2)
N2—C19—C20—C21 −3.7 (4) C19—C20—C21—C22 2.2 (4)
N2—C23—C24—N3 −3.0 (3) C20—C21—C22—C23 1.7 (4)
N2—C23—C24—C25 176.4 (3) C21—C22—C23—N2 −4.5 (3)
N3—C24—C25—C26 0.0 (3) C21—C22—C23—C24 174.0 (2)
N3—C24—C25—C28 −178.2 (2) C22—C23—C24—N3 178.4 (2)
N3—C27—C35—C36 −168.1 (2) C22—C23—C24—C25 −2.2 (4)
N3—C27—C35—C40 11.4 (4) C23—N2—C19—C4 178.4 (2)
C1—N1—C4—C3 1.4 (3) C23—N2—C19—C20 1.0 (3)
C1—N1—C4—C19 −178.1 (2) C23—C24—C25—C26 −179.5 (3)
C1—C2—C3—C4 0.8 (3) C23—C24—C25—C28 2.3 (4)
C1—C2—C3—C12 −175.3 (2) C24—N3—C27—C26 −0.3 (3)
C1—C5—C6—C7 −178.8 (3) C24—N3—C27—C35 −179.6 (2)
C1—C5—C10—C9 179.1 (3) C24—C25—C26—C27 −0.1 (3)
C2—C1—C5—C6 −156.7 (3) C24—C25—C28—C29 −66.8 (3)
C2—C1—C5—C10 23.7 (5) C24—C25—C28—C33 111.5 (3)
C2—C3—C4—N1 −1.3 (3) C25—C26—C27—N3 0.3 (3)
C2—C3—C4—C19 178.1 (3) C25—C26—C27—C35 179.5 (2)
C2—C3—C12—C13 −44.1 (4) C25—C28—C29—C30 175.9 (2)
C2—C3—C12—C17 133.9 (3) C25—C28—C33—C32 −176.0 (2)
C3—C4—C19—N2 168.6 (3) C26—C25—C28—C29 115.4 (3)
C3—C4—C19—C20 −14.1 (4) C26—C25—C28—C33 −66.3 (3)
C3—C12—C13—C14 179.6 (2) C26—C27—C35—C36 12.8 (4)
C3—C12—C17—C16 −179.7 (2) C26—C27—C35—C40 −167.8 (3)
C4—N1—C1—C2 −1.0 (3) C27—N3—C24—C23 179.8 (2)
C4—N1—C1—C5 −178.1 (2) C27—N3—C24—C25 0.2 (3)
C4—C3—C12—C13 140.8 (3) C27—C35—C36—C37 −180.0 (2)
C4—C3—C12—C17 −41.2 (4) C27—C35—C40—C39 −179.6 (2)
C4—C19—C20—C21 179.2 (2) C28—C25—C26—C27 178.0 (2)
C5—C1—C2—C3 176.7 (3) C28—C29—C30—C31 0.6 (4)
C5—C6—C7—C8 −0.4 (5) C29—C28—C33—C32 2.4 (4)
C6—C5—C10—C9 −0.4 (5) C29—C30—C31—C32 1.4 (4)
C6—C7—C8—C9 −0.4 (5) C29—C30—C31—C34 −178.6 (2)
C6—C7—C8—C11 179.6 (3) C30—C31—C32—C33 −1.5 (4)
C7—C8—C9—C10 0.7 (5) C31—C32—C33—C28 −0.4 (4)
C8—C9—C10—C5 −0.3 (5) C33—C28—C29—C30 −2.5 (4)
C10—C5—C6—C7 0.8 (5) C34—C31—C32—C33 178.5 (2)
C11—C8—C9—C10 −179.2 (3) C35—C36—C37—C38 −0.4 (4)
C12—C3—C4—N1 174.5 (2) C36—C35—C40—C39 −0.1 (4)
C12—C3—C4—C19 −6.1 (5) C36—C37—C38—C39 −0.2 (4)
C12—C13—C14—C15 −0.8 (4) C36—C37—C38—C41 178.7 (2)
C13—C12—C17—C16 −1.6 (4) C37—C38—C39—C40 0.6 (4)
C13—C14—C15—C16 0.2 (4) C38—C39—C40—C35 −0.5 (4)
C13—C14—C15—C18 −178.3 (3) C40—C35—C36—C37 0.6 (4)
C14—C15—C16—C17 −0.3 (4) C41—C38—C39—C40 −178.3 (3)