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. 2022 Jun 10;78(Pt 7):695–698. doi: 10.1107/S2056989022005928
Br1—C8 1.9019 (19) C12—H12B 0.9800
O1—C2 1.424 (2) C12—H12C 0.9800
O1—C5 1.448 (2) C13—C14 1.513 (3)
C2—N3 1.472 (2) C13—H13A 0.9900
C2—C6 1.509 (3) C13—H13B 0.9900
C2—H2 1.0000 C14—C19 1.404 (3)
N3—C12 1.465 (2) C14—C15 1.407 (3)
N3—C4 1.472 (3) C15—C16 1.401 (3)
C4—C5 1.525 (3) C15—C20 1.505 (3)
C4—H4A 0.9900 C16—C17 1.382 (4)
C4—H4B 0.9900 C16—H16 0.9500
C5—C13 1.524 (3) C17—C18 1.385 (4)
C5—H5 1.0000 C17—C21 1.513 (4)
C6—C7 1.388 (3) C18—C19 1.399 (4)
C6—C11 1.404 (3) C18—H18 0.9500
C7—C8 1.389 (3) C19—C22 1.510 (4)
C7—H7 0.9500 C20—H20A 0.9800
C8—C9 1.388 (3) C20—H20B 0.9800
C9—C10 1.383 (3) C20—H20C 0.9800
C9—H9 0.9500 C21—H21A 0.9800
C10—C11 1.396 (3) C21—H21B 0.9800
C10—H10 0.9500 C21—H21C 0.9800
C11—O11 1.356 (2) C22—H22A 0.9800
O11—H11 0.81 (4) C22—H22B 0.9800
C12—H12A 0.9800 C22—H22C 0.9800
C2—O1—C5 108.79 (14) H12A—C12—H12C 109.5
O1—C2—N3 104.01 (15) H12B—C12—H12C 109.5
O1—C2—C6 109.02 (15) C14—C13—C5 113.25 (17)
N3—C2—C6 112.83 (16) C14—C13—H13A 108.9
O1—C2—H2 110.3 C5—C13—H13A 108.9
N3—C2—H2 110.3 C14—C13—H13B 108.9
C6—C2—H2 110.3 C5—C13—H13B 108.9
C12—N3—C2 112.92 (16) H13A—C13—H13B 107.7
C12—N3—C4 113.51 (15) C19—C14—C15 119.3 (2)
C2—N3—C4 102.26 (15) C19—C14—C13 120.0 (2)
N3—C4—C5 101.41 (15) C15—C14—C13 120.7 (2)
N3—C4—H4A 111.5 C16—C15—C14 119.4 (2)
C5—C4—H4A 111.5 C16—C15—C20 118.9 (2)
N3—C4—H4B 111.5 C14—C15—C20 121.7 (2)
C5—C4—H4B 111.5 C17—C16—C15 121.8 (2)
H4A—C4—H4B 109.3 C17—C16—H16 119.1
O1—C5—C13 110.61 (17) C15—C16—H16 119.1
O1—C5—C4 104.45 (16) C16—C17—C18 118.2 (2)
C13—C5—C4 113.71 (17) C16—C17—C21 120.5 (3)
O1—C5—H5 109.3 C18—C17—C21 121.3 (3)
C13—C5—H5 109.3 C17—C18—C19 122.1 (2)
C4—C5—H5 109.3 C17—C18—H18 119.0
C7—C6—C11 119.50 (17) C19—C18—H18 119.0
C7—C6—C2 119.82 (17) C18—C19—C14 119.2 (2)
C11—C6—C2 120.64 (17) C18—C19—C22 118.8 (2)
C6—C7—C8 119.94 (18) C14—C19—C22 122.0 (2)
C6—C7—H7 120.0 C15—C20—H20A 109.5
C8—C7—H7 120.0 C15—C20—H20B 109.5
C9—C8—C7 121.00 (18) H20A—C20—H20B 109.5
C9—C8—Br1 119.54 (14) C15—C20—H20C 109.5
C7—C8—Br1 119.46 (15) H20A—C20—H20C 109.5
C10—C9—C8 119.20 (17) H20B—C20—H20C 109.5
C10—C9—H9 120.4 C17—C21—H21A 109.5
C8—C9—H9 120.4 C17—C21—H21B 109.5
C9—C10—C11 120.70 (18) H21A—C21—H21B 109.5
C9—C10—H10 119.7 C17—C21—H21C 109.5
C11—C10—H10 119.7 H21A—C21—H21C 109.5
O11—C11—C10 118.61 (18) H21B—C21—H21C 109.5
O11—C11—C6 121.74 (17) C19—C22—H22A 109.5
C10—C11—C6 119.65 (18) C19—C22—H22B 109.5
C11—O11—H11 105 (2) H22A—C22—H22B 109.5
N3—C12—H12A 109.5 C19—C22—H22C 109.5
N3—C12—H12B 109.5 H22A—C22—H22C 109.5
H12A—C12—H12B 109.5 H22B—C22—H22C 109.5
N3—C12—H12C 109.5
C5—O1—C2—N3 23.8 (2) C7—C6—C11—O11 179.93 (17)
C5—O1—C2—C6 144.39 (16) C2—C6—C11—O11 −2.2 (3)
O1—C2—N3—C12 −163.70 (15) C7—C6—C11—C10 0.9 (3)
C6—C2—N3—C12 78.3 (2) C2—C6—C11—C10 178.71 (17)
O1—C2—N3—C4 −41.36 (18) O1—C5—C13—C14 64.6 (2)
C6—C2—N3—C4 −159.35 (16) C4—C5—C13—C14 −178.21 (18)
C12—N3—C4—C5 163.78 (17) C5—C13—C14—C19 80.4 (2)
C2—N3—C4—C5 41.84 (18) C5—C13—C14—C15 −99.8 (2)
C2—O1—C5—C13 125.28 (18) C19—C14—C15—C16 1.7 (3)
C2—O1—C5—C4 2.6 (2) C13—C14—C15—C16 −178.05 (18)
N3—C4—C5—O1 −27.6 (2) C19—C14—C15—C20 −178.2 (2)
N3—C4—C5—C13 −148.32 (17) C13—C14—C15—C20 2.1 (3)
O1—C2—C6—C7 98.9 (2) C14—C15—C16—C17 −1.0 (3)
N3—C2—C6—C7 −146.13 (17) C20—C15—C16—C17 178.9 (2)
O1—C2—C6—C11 −79.0 (2) C15—C16—C17—C18 −0.1 (4)
N3—C2—C6—C11 36.0 (2) C15—C16—C17—C21 179.6 (2)
C11—C6—C7—C8 −0.7 (3) C16—C17—C18—C19 0.5 (4)
C2—C6—C7—C8 −178.59 (17) C21—C17—C18—C19 −179.2 (3)
C6—C7—C8—C9 −0.2 (3) C17—C18—C19—C14 0.2 (4)
C6—C7—C8—Br1 −179.44 (14) C17—C18—C19—C22 179.8 (3)
C7—C8—C9—C10 1.0 (3) C15—C14—C19—C18 −1.3 (3)
Br1—C8—C9—C10 −179.76 (14) C13—C14—C19—C18 178.4 (2)
C8—C9—C10—C11 −0.9 (3) C15—C14—C19—C22 179.1 (2)
C9—C10—C11—O11 −179.15 (17) C13—C14—C19—C22 −1.1 (3)
C9—C10—C11—C6 −0.1 (3)