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. 2020 May 22;76(Pt 6):884–888. doi: 10.1107/S2056989020006623
N1—C2 1.319 (2) C24—O25 1.421 (3)
N1—C9 1.378 (2) C24—H24A 0.9900
C2—N3 1.343 (2) C24—H24B 0.9900
C2—H2 0.9500 O25—C26 1.428 (3)
N3—C4 1.333 (2) C26—C27 1.499 (3)
C4—N11 1.360 (2) C26—H26A 0.9900
C4—C10 1.442 (2) C26—H26B 0.9900
C5—C6 1.370 (2) C27—H27A 0.9900
C5—C10 1.417 (2) C27—H27B 0.9900
C5—H5 0.9500 O28—C29 1.433 (2)
C6—O18 1.3631 (19) C29—H29A 0.9800
C6—C7 1.424 (2) C29—H29B 0.9800
C7—O28 1.3585 (18) C29—H29C 0.9800
C7—C8 1.373 (2) O30—C32 1.319 (2)
C8—C9 1.414 (2) O30—H30 0.99 (3)
C8—H8 0.9500 O31—C32 1.212 (2)
C9—C10 1.404 (2) C32—C33 1.513 (2)
N11—C12 1.408 (2) C33—C34 1.521 (3)
N11—C12' 1.64 (3) C33—H33A 0.9900
N11—H11 0.84 (2) C33—H33B 0.9900
C12—C17 1.404 (3) C34—C35' 1.426 (12)
C12—C13 1.407 (3) C34—C35 1.559 (4)
C13—C14 1.389 (3) C34—H34A 0.9900
C13—H13 0.9500 C34—H34B 0.9900
C14—C15 1.387 (3) C35—C36 1.525 (4)
C14—Cl1 1.734 (3) C35—H35A 0.9900
C15—F1 1.335 (19) C35—H35B 0.9900
C15—C16 1.377 (3) C36—C37 1.527 (4)
C16—C17 1.397 (3) C36—H36A 0.9900
C16—H16 0.9500 C36—H36B 0.9900
C17—H17 0.9500 C37—C38 1.524 (4)
C12'—C13' 1.26 (4) C37—H37A 0.9900
C12'—C17' 1.31 (3) C37—H37B 0.9900
C13'—C14' 1.27 (4) C38—C39 1.540 (4)
C13'—H13' 0.9500 C38—H38A 0.9900
C14'—C15' 1.41 (4) C38—H38B 0.9900
C14'—Cl1' 1.92 (3) C39—C40 1.533 (4)
C15'—C16' 1.20 (4) C39—H39A 0.9900
C15'—F1' 1.395 (19) C39—H39B 0.9900
C16'—C17' 1.27 (4) C35'—C36' 1.522 (14)
C16'—H16' 0.9500 C35'—H35C 0.9900
C17'—H17' 0.9500 C35'—H35D 0.9900
O18—C19 1.435 (2) C36'—C37' 1.556 (12)
C19—C20 1.519 (2) C36'—H36C 0.9900
C19—H19A 0.9900 C36'—H36D 0.9900
C19—H19B 0.9900 C37'—C38' 1.469 (11)
C20—C21 1.515 (2) C37'—H37C 0.9900
C20—H20A 0.9900 C37'—H37D 0.9900
C20—H20B 0.9900 C38'—C39' 1.516 (15)
C21—N22 1.486 (2) C38'—H38C 0.9900
C21—H21A 0.9900 C38'—H38D 0.9900
C21—H21B 0.9900 C39'—C40 1.501 (13)
N22—C27 1.482 (2) C39'—H39C 0.9900
N22—C23 1.490 (2) C39'—H39D 0.9900
C23—C24 1.509 (3) C40—O42 1.221 (2)
C23—H23A 0.9900 C40—O41 1.300 (2)
C23—H23B 0.9900 O41—H41 1.01 (2)
C2—N1—C9 116.13 (14) O25—C26—C27 112.41 (18)
N1—C2—N3 128.05 (15) O25—C26—H26A 109.1
N1—C2—H2 116.0 C27—C26—H26A 109.1
N3—C2—H2 116.0 O25—C26—H26B 109.1
C4—N3—C2 116.72 (14) C27—C26—H26B 109.1
N3—C4—N11 118.80 (14) H26A—C26—H26B 107.9
N3—C4—C10 121.53 (15) N22—C27—C26 109.72 (18)
N11—C4—C10 119.66 (14) N22—C27—H27A 109.7
C6—C5—C10 119.83 (15) C26—C27—H27A 109.7
C6—C5—H5 120.1 N22—C27—H27B 109.7
C10—C5—H5 120.1 C26—C27—H27B 109.7
O18—C6—C5 125.13 (15) H27A—C27—H27B 108.2
O18—C6—C7 114.31 (13) C7—O28—C29 117.44 (13)
C5—C6—C7 120.56 (14) O28—C29—H29A 109.5
O28—C7—C8 125.43 (15) O28—C29—H29B 109.5
O28—C7—C6 114.31 (14) H29A—C29—H29B 109.5
C8—C7—C6 120.26 (14) O28—C29—H29C 109.5
C7—C8—C9 119.64 (15) H29A—C29—H29C 109.5
C7—C8—H8 120.2 H29B—C29—H29C 109.5
C9—C8—H8 120.2 C32—O30—H30 112.8 (15)
N1—C9—C10 121.46 (14) O31—C32—O30 124.29 (17)
N1—C9—C8 118.33 (15) O31—C32—C33 123.51 (16)
C10—C9—C8 120.21 (14) O30—C32—C33 112.16 (14)
C9—C10—C5 119.48 (14) C32—C33—C34 115.76 (15)
C9—C10—C4 116.09 (14) C32—C33—H33A 108.3
C5—C10—C4 124.43 (15) C34—C33—H33A 108.3
C4—N11—C12 128.84 (17) C32—C33—H33B 108.3
C4—N11—C12' 116.5 (11) C34—C33—H33B 108.3
C4—N11—H11 119.4 (13) H33A—C33—H33B 107.4
C12—N11—H11 111.4 (13) C35'—C34—C33 123.6 (5)
C12'—N11—H11 123.9 (17) C33—C34—C35 109.25 (18)
C17—C12—C13 119.82 (19) C33—C34—H34A 109.8
C17—C12—N11 123.1 (3) C35—C34—H34A 109.8
C13—C12—N11 117.1 (2) C33—C34—H34B 109.8
C14—C13—C12 119.7 (2) C35—C34—H34B 109.8
C14—C13—H13 120.2 H34A—C34—H34B 108.3
C12—C13—H13 120.2 C36—C35—C34 112.7 (2)
C15—C14—C13 119.6 (2) C36—C35—H35A 109.1
C15—C14—Cl1 121.1 (2) C34—C35—H35A 109.1
C13—C14—Cl1 119.2 (2) C36—C35—H35B 109.1
F1—C15—C16 110.4 (15) C34—C35—H35B 109.1
F1—C15—C14 127.9 (16) H35A—C35—H35B 107.8
C16—C15—C14 121.6 (2) C35—C36—C37 111.9 (2)
C15—C16—C17 119.50 (19) C35—C36—H36A 109.2
C15—C16—H16 120.3 C37—C36—H36A 109.2
C17—C16—H16 120.3 C35—C36—H36B 109.2
C16—C17—C12 119.7 (2) C37—C36—H36B 109.2
C16—C17—H17 120.1 H36A—C36—H36B 107.9
C12—C17—H17 120.1 C38—C37—C36 113.7 (2)
C13'—C12'—C17' 116 (3) C38—C37—H37A 108.8
C13'—C12'—N11 89 (2) C36—C37—H37A 108.8
C17'—C12'—N11 152 (3) C38—C37—H37B 108.8
C12'—C13'—C14' 122 (3) C36—C37—H37B 108.8
C12'—C13'—H13' 119.2 H37A—C37—H37B 107.7
C14'—C13'—H13' 119.2 C37—C38—C39 114.0 (2)
C13'—C14'—C15' 122 (3) C37—C38—H38A 108.7
C13'—C14'—Cl1' 145 (3) C39—C38—H38A 108.7
C15'—C14'—Cl1' 93 (2) C37—C38—H38B 108.7
C16'—C15'—F1' 99 (3) C39—C38—H38B 108.7
C16'—C15'—C14' 112 (3) H38A—C38—H38B 107.6
F1'—C15'—C14' 149 (4) C40—C39—C38 111.9 (2)
C15'—C16'—C17' 127 (3) C40—C39—H39A 109.2
C15'—C16'—H16' 116.4 C38—C39—H39A 109.2
C17'—C16'—H16' 116.4 C40—C39—H39B 109.2
C16'—C17'—C12' 121 (3) C38—C39—H39B 109.2
C16'—C17'—H17' 119.7 H39A—C39—H39B 107.9
C12'—C17'—H17' 119.7 C34—C35'—C36' 117.2 (8)
C6—O18—C19 117.35 (12) C34—C35'—H35C 108.0
O18—C19—C20 105.66 (12) C36'—C35'—H35C 108.0
O18—C19—H19A 110.6 C34—C35'—H35D 108.0
C20—C19—H19A 110.6 C36'—C35'—H35D 108.0
O18—C19—H19B 110.6 H35C—C35'—H35D 107.2
C20—C19—H19B 110.6 C35'—C36'—C37' 113.9 (8)
H19A—C19—H19B 108.7 C35'—C36'—H36C 108.8
C21—C20—C19 113.76 (13) C37'—C36'—H36C 108.8
C21—C20—H20A 108.8 C35'—C36'—H36D 108.8
C19—C20—H20A 108.8 C37'—C36'—H36D 108.8
C21—C20—H20B 108.8 H36C—C36'—H36D 107.7
C19—C20—H20B 108.8 C38'—C37'—C36' 114.0 (7)
H20A—C20—H20B 107.7 C38'—C37'—H37C 108.8
N22—C21—C20 115.03 (15) C36'—C37'—H37C 108.8
N22—C21—H21A 108.5 C38'—C37'—H37D 108.8
C20—C21—H21A 108.5 C36'—C37'—H37D 108.8
N22—C21—H21B 108.5 H37C—C37'—H37D 107.6
C20—C21—H21B 108.5 C37'—C38'—C39' 115.5 (8)
H21A—C21—H21B 107.5 C37'—C38'—H38C 108.4
C27—N22—C21 112.56 (14) C39'—C38'—H38C 108.4
C27—N22—C23 108.83 (15) C37'—C38'—H38D 108.4
C21—N22—C23 107.32 (14) C39'—C38'—H38D 108.4
N22—C23—C24 110.88 (17) H38C—C38'—H38D 107.5
N22—C23—H23A 109.5 C40—C39'—C38' 119.4 (8)
C24—C23—H23A 109.5 C40—C39'—H39C 107.5
N22—C23—H23B 109.5 C38'—C39'—H39C 107.5
C24—C23—H23B 109.5 C40—C39'—H39D 107.5
H23A—C23—H23B 108.1 C38'—C39'—H39D 107.5
O25—C24—C23 111.37 (19) H39C—C39'—H39D 107.0
O25—C24—H24A 109.4 O42—C40—O41 124.03 (16)
C23—C24—H24A 109.4 O42—C40—C39' 129.0 (6)
O25—C24—H24B 109.4 O41—C40—C39' 104.8 (5)
C23—C24—H24B 109.4 O42—C40—C39 118.8 (2)
H24A—C24—H24B 108.0 O41—C40—C39 117.10 (19)
C24—O25—C26 108.91 (17) C40—O41—H41 109.5
C9—N1—C2—N3 −0.2 (3) N11—C12'—C13'—C14' 171.7 (16)
N1—C2—N3—C4 −0.1 (3) C12'—C13'—C14'—C15' 1 (2)
C2—N3—C4—N11 −178.27 (15) C12'—C13'—C14'—Cl1' −168 (3)
C2—N3—C4—C10 1.1 (2) C13'—C14'—C15'—C16' −2 (5)
C10—C5—C6—O18 −179.65 (15) Cl1'—C14'—C15'—C16' 171 (4)
C10—C5—C6—C7 −0.4 (2) C13'—C14'—C15'—F1' 177 (6)
O18—C6—C7—O28 0.7 (2) Cl1'—C14'—C15'—F1' −10 (7)
C5—C6—C7—O28 −178.59 (15) F1'—C15'—C16'—C17' 177 (3)
O18—C6—C7—C8 −179.53 (15) C14'—C15'—C16'—C17' −4 (6)
C5—C6—C7—C8 1.2 (3) C15'—C16'—C17'—C12' 11 (6)
O28—C7—C8—C9 179.02 (15) C13'—C12'—C17'—C16' −11 (4)
C6—C7—C8—C9 −0.7 (2) N11—C12'—C17'—C16' −161 (4)
C2—N1—C9—C10 −0.5 (2) C5—C6—O18—C19 −1.1 (2)
C2—N1—C9—C8 179.41 (16) C7—C6—O18—C19 179.61 (14)
C7—C8—C9—N1 179.62 (15) C6—O18—C19—C20 174.33 (14)
C7—C8—C9—C10 −0.5 (2) O18—C19—C20—C21 166.04 (15)
N1—C9—C10—C5 −178.89 (15) C19—C20—C21—N22 54.0 (2)
C8—C9—C10—C5 1.2 (2) C20—C21—N22—C27 54.86 (19)
N1—C9—C10—C4 1.4 (2) C20—C21—N22—C23 174.57 (15)
C8—C9—C10—C4 −178.49 (15) C27—N22—C23—C24 −54.7 (2)
C6—C5—C10—C9 −0.7 (2) C21—N22—C23—C24 −176.76 (17)
C6—C5—C10—C4 178.92 (16) N22—C23—C24—O25 57.9 (2)
N3—C4—C10—C9 −1.7 (2) C23—C24—O25—C26 −59.2 (2)
N11—C4—C10—C9 177.61 (15) C24—O25—C26—C27 60.6 (2)
N3—C4—C10—C5 178.60 (16) C21—N22—C27—C26 173.58 (15)
N11—C4—C10—C5 −2.1 (3) C23—N22—C27—C26 54.74 (19)
N3—C4—N11—C12 −0.6 (3) O25—C26—C27—N22 −59.3 (2)
C10—C4—N11—C12 −179.94 (18) C8—C7—O28—C29 −3.9 (2)
N3—C4—N11—C12' −3.5 (12) C6—C7—O28—C29 175.88 (15)
C10—C4—N11—C12' 177.1 (11) O31—C32—C33—C34 41.3 (3)
C4—N11—C12—C17 −29.1 (3) O30—C32—C33—C34 −140.79 (17)
C4—N11—C12—C13 153.23 (19) C32—C33—C34—C35' −160.0 (6)
C17—C12—C13—C14 −1.3 (3) C32—C33—C34—C35 −174.15 (19)
N11—C12—C13—C14 176.4 (2) C33—C34—C35—C36 179.3 (2)
C12—C13—C14—C15 0.1 (3) C34—C35—C36—C37 179.9 (2)
C12—C13—C14—Cl1 178.38 (17) C35—C36—C37—C38 −178.5 (2)
C13—C14—C15—F1 −177 (2) C36—C37—C38—C39 −177.9 (2)
Cl1—C14—C15—F1 5 (2) C37—C38—C39—C40 −69.0 (3)
C13—C14—C15—C16 1.2 (4) C33—C34—C35'—C36' 169.2 (6)
Cl1—C14—C15—C16 −177.0 (2) C34—C35'—C36'—C37' 179.8 (8)
F1—C15—C16—C17 176.9 (19) C35'—C36'—C37'—C38' −67.5 (11)
C14—C15—C16—C17 −1.3 (4) C36'—C37'—C38'—C39' −169.1 (9)
C15—C16—C17—C12 0.1 (4) C37'—C38'—C39'—C40 −179.1 (9)
C13—C12—C17—C16 1.2 (3) C38'—C39'—C40—O42 −103.4 (10)
N11—C12—C17—C16 −176.4 (2) C38'—C39'—C40—O41 60.0 (11)
C4—N11—C12'—C13' 158.5 (10) C38—C39—C40—O42 −99.5 (3)
C4—N11—C12'—C17' −49 (5) C38—C39—C40—O41 83.0 (3)
C17'—C12'—C13'—C14' 5 (2)