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. 2023 Jul 21;79(Pt 8):741–746. doi: 10.1107/S2056989023006096
C1—C2 1.3900 C11—C12 1.402 (3)
C1—C6 1.3900 C12—C13 1.369 (4)
C1—C7' 1.531 (14) C12—H12 0.9300
C1—S1 1.7058 (18) C13—C14 1.356 (4)
C2—C3 1.3900 C13—H13 0.9300
C2—H2 0.9300 C14—F1 1.358 (3)
C3—C4 1.3900 C14—C15 1.360 (3)
C3—H3 0.9300 C15—C16 1.394 (3)
C4—C5 1.3900 C15—H15 0.9300
C4—H4 0.9300 C16—N1 1.421 (3)
C5—C6 1.3900 C17—C22 1.379 (3)
C5—H5 0.9300 C17—C18 1.381 (3)
C6—C7 1.426 (6) C17—S2 1.754 (2)
C6—S1' 1.727 (5) C18—C19 1.373 (4)
S1'—C8' 1.738 (17) C18—H18 0.9300
C7'—C8' 1.356 (18) C19—C20 1.375 (4)
C7'—H7' 0.9300 C19—H19 0.9300
C8'—C9 1.446 (17) C20—C21 1.365 (4)
S1—C8 1.732 (7) C20—H20 0.9300
C7—C8 1.345 (8) C21—C22 1.375 (4)
C7—H7 0.9300 C21—H21 0.9300
C8—C9 1.463 (7) C22—H22 0.9300
C9—C10 1.298 (3) N1—S2 1.6301 (19)
C9—H9 0.9300 N1—H1N 0.828 (16)
C10—C11 1.467 (3) O1—S2 1.4222 (14)
C10—H10 0.9300 O2—S2 1.4348 (14)
C11—C16 1.393 (3)
C2—C1—C6 120.0 C16—C11—C10 122.8 (2)
C2—C1—C7' 144.2 (7) C12—C11—C10 120.3 (2)
C6—C1—C7' 95.5 (7) C13—C12—C11 122.9 (3)
C2—C1—S1 123.88 (12) C13—C12—H12 118.5
C6—C1—S1 116.11 (12) C11—C12—H12 118.5
C3—C2—C1 120.0 C14—C13—C12 117.5 (3)
C3—C2—H2 120.0 C14—C13—H13 121.3
C1—C2—H2 120.0 C12—C13—H13 121.3
C2—C3—C4 120.0 C13—C14—F1 118.9 (2)
C2—C3—H3 120.0 C13—C14—C15 123.4 (2)
C4—C3—H3 120.0 F1—C14—C15 117.7 (3)
C5—C4—C3 120.0 C14—C15—C16 118.6 (2)
C5—C4—H4 120.0 C14—C15—H15 120.7
C3—C4—H4 120.0 C16—C15—H15 120.7
C4—C5—C6 120.0 C11—C16—C15 120.7 (2)
C4—C5—H5 120.0 C11—C16—N1 119.74 (18)
C6—C5—H5 120.0 C15—C16—N1 119.6 (2)
C5—C6—C1 120.0 C22—C17—C18 121.2 (2)
C5—C6—C7 134.3 (3) C22—C17—S2 119.30 (17)
C1—C6—C7 105.7 (3) C18—C17—S2 119.49 (17)
C5—C6—S1' 114.1 (2) C19—C18—C17 118.5 (2)
C1—C6—S1' 125.9 (2) C19—C18—H18 120.7
C6—S1'—C8' 86.1 (6) C17—C18—H18 120.7
C8'—C7'—C1 120.6 (13) C18—C19—C20 120.5 (3)
C8'—C7'—H7' 119.7 C18—C19—H19 119.7
C1—C7'—H7' 119.7 C20—C19—H19 119.7
C7'—C8'—C9 126.0 (15) C21—C20—C19 120.5 (3)
C7'—C8'—S1' 110.9 (13) C21—C20—H20 119.8
C9—C8'—S1' 119.1 (13) C19—C20—H20 119.8
C1—S1—C8 90.1 (2) C20—C21—C22 120.1 (3)
C8—C7—C6 117.7 (6) C20—C21—H21 119.9
C8—C7—H7 121.1 C22—C21—H21 119.9
C6—C7—H7 121.1 C21—C22—C17 119.2 (2)
C7—C8—C9 126.3 (6) C21—C22—H22 120.4
C7—C8—S1 110.1 (5) C17—C22—H22 120.4
C9—C8—S1 122.9 (5) C16—N1—S2 124.85 (14)
C10—C9—C8' 132.4 (8) C16—N1—H1N 116.0 (16)
C10—C9—C8 126.6 (4) S2—N1—H1N 109.5 (16)
C10—C9—H9 113.8 O1—S2—O2 118.64 (9)
C8'—C9—H9 113.8 O1—S2—N1 109.32 (10)
C9—C10—C11 127.2 (2) O2—S2—N1 104.32 (9)
C9—C10—H10 116.4 O1—S2—C17 108.01 (9)
C11—C10—H10 116.4 O2—S2—C17 109.55 (10)
C16—C11—C12 116.8 (2) N1—S2—C17 106.35 (9)
C6—C1—C2—C3 0.0 C8'—C9—C10—C11 171 (2)
C7'—C1—C2—C3 −171.5 (14) C8—C9—C10—C11 −174.3 (7)
S1—C1—C2—C3 178.91 (16) C9—C10—C11—C16 −178.7 (3)
C1—C2—C3—C4 0.0 C9—C10—C11—C12 2.1 (4)
C2—C3—C4—C5 0.0 C16—C11—C12—C13 −0.1 (5)
C3—C4—C5—C6 0.0 C10—C11—C12—C13 179.2 (3)
C4—C5—C6—C1 0.0 C11—C12—C13—C14 −0.7 (5)
C4—C5—C6—C7 178.8 (4) C12—C13—C14—F1 −179.2 (3)
C4—C5—C6—S1' −179.6 (2) C12—C13—C14—C15 −0.1 (5)
C2—C1—C6—C5 0.0 C13—C14—C15—C16 1.5 (4)
C7'—C1—C6—C5 175.0 (8) F1—C14—C15—C16 −179.3 (2)
S1—C1—C6—C5 −178.99 (15) C12—C11—C16—C15 1.6 (4)
C2—C1—C6—C7 −179.1 (3) C10—C11—C16—C15 −177.7 (2)
S1—C1—C6—C7 1.9 (3) C12—C11—C16—N1 179.5 (2)
C2—C1—C6—S1' 179.5 (3) C10—C11—C16—N1 0.2 (3)
C7'—C1—C6—S1' −5.5 (8) C14—C15—C16—C11 −2.3 (4)
C5—C6—S1'—C8' −171.8 (13) C14—C15—C16—N1 179.8 (2)
C1—C6—S1'—C8' 8.7 (14) C22—C17—C18—C19 −0.1 (4)
C2—C1—C7'—C8' 171 (2) S2—C17—C18—C19 178.41 (19)
C6—C1—C7'—C8' −2 (3) C17—C18—C19—C20 0.2 (4)
C1—C7'—C8'—C9 165 (2) C18—C19—C20—C21 −0.2 (4)
C1—C7'—C8'—S1' 8 (4) C19—C20—C21—C22 0.2 (4)
C6—S1'—C8'—C7' −8 (2) C20—C21—C22—C17 −0.1 (4)
C6—S1'—C8'—C9 −167 (3) C18—C17—C22—C21 0.0 (4)
C2—C1—S1—C8 −178.8 (5) S2—C17—C22—C21 −178.48 (19)
C6—C1—S1—C8 0.1 (5) C11—C16—N1—S2 153.99 (18)
C5—C6—C7—C8 177.3 (7) C15—C16—N1—S2 −28.1 (3)
C1—C6—C7—C8 −3.8 (9) C16—N1—S2—O1 58.1 (2)
C6—C7—C8—C9 175.1 (8) C16—N1—S2—O2 −174.05 (17)
C6—C7—C8—S1 4.0 (11) C16—N1—S2—C17 −58.28 (19)
C1—S1—C8—C7 −2.2 (8) C22—C17—S2—O1 −8.2 (2)
C1—S1—C8—C9 −173.7 (9) C18—C17—S2—O1 173.24 (18)
C7'—C8'—C9—C10 15 (5) C22—C17—S2—O2 −138.77 (17)
S1'—C8'—C9—C10 170.8 (10) C18—C17—S2—O2 42.7 (2)
C7—C8—C9—C10 −178.3 (8) C22—C17—S2—N1 109.03 (18)
S1—C8—C9—C10 −8.4 (13) C18—C17—S2—N1 −69.51 (19)