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. 2023 Sep 14;79(Pt 10):910–915. doi: 10.1107/S2056989023007946
S2—C2 1.680 (3) C15—C16 1.368 (9)
S9—C9 1.697 (3) C15—H15 0.9500
O18—C11 1.426 (3) C16—C17 1.394 (9)
O18—C19 1.430 (3) C16—H16 0.9500
N1—C2 1.319 (4) C17—H17 0.9500
N1—H1A 0.92 (2) C12A—C17A 1.390 (14)
N1—H1B 0.92 (2) C12A—C13A 1.407 (13)
N3—N4 1.365 (3) C13A—C14A 1.413 (13)
N3—C2 1.366 (3) C13A—H13A 0.9500
N3—H3 0.90 (2) C14A—C15A 1.398 (12)
N4—C5 1.294 (3) C14A—H14A 0.9500
N7—C6 1.288 (3) C15A—C16A 1.361 (12)
N7—N8 1.362 (3) C15A—H15A 0.9500
N8—C9 1.360 (3) C16A—C17A 1.401 (13)
N8—H8 0.88 (2) C16A—H16A 0.9500
N10—C9 1.318 (4) C17A—H17A 0.9500
N10—H10A 0.91 (2) C19—H19A 0.9800
N10—H10B 0.90 (2) C19—H19B 0.9800
C5—C6 1.452 (3) C19—H19C 0.9800
C5—C11 1.530 (3) O24—C23 1.238 (4)
C6—H6 0.9500 N20—C23 1.332 (5)
C11—C12A 1.492 (19) N20—C22 1.426 (5)
C11—C12 1.558 (13) N20—C21 1.456 (5)
C11—H11 1.0000 C21—H21A 0.9800
C12—C17 1.384 (10) C21—H21B 0.9800
C12—C13 1.402 (10) C21—H21C 0.9800
C13—C14 1.404 (10) C22—H22A 0.9800
C13—H13 0.9500 C22—H22B 0.9800
C14—C15 1.387 (9) C22—H22C 0.9800
C14—H14 0.9500 C23—H23 0.9500
C11—O18—C19 112.21 (18) C15—C16—H16 119.6
C2—N1—H1A 117 (3) C17—C16—H16 119.6
C2—N1—H1B 121 (3) C12—C17—C16 119.3 (8)
H1A—N1—H1B 119 (4) C12—C17—H17 120.3
N4—N3—C2 120.8 (2) C16—C17—H17 120.3
N4—N3—H3 120 (2) C17A—C12A—C13A 119.3 (13)
C2—N3—H3 118 (2) C17A—C12A—C11 121.0 (13)
C5—N4—N3 116.6 (2) C13A—C12A—C11 119.7 (13)
C6—N7—N8 116.0 (2) C12A—C13A—C14A 118.2 (12)
C9—N8—N7 118.7 (2) C12A—C13A—H13A 120.9
C9—N8—H8 119 (2) C14A—C13A—H13A 120.9
N7—N8—H8 123 (2) C15A—C14A—C13A 121.2 (10)
C9—N10—H10A 128 (2) C15A—C14A—H14A 119.4
C9—N10—H10B 124 (3) C13A—C14A—H14A 119.4
H10A—N10—H10B 107 (4) C16A—C15A—C14A 120.2 (10)
N1—C2—N3 117.3 (2) C16A—C15A—H15A 119.9
N1—C2—S2 125.8 (2) C14A—C15A—H15A 119.9
N3—C2—S2 116.9 (2) C15A—C16A—C17A 119.5 (11)
N4—C5—C6 114.5 (2) C15A—C16A—H16A 120.3
N4—C5—C11 125.7 (2) C17A—C16A—H16A 120.3
C6—C5—C11 119.8 (2) C12A—C17A—C16A 121.7 (12)
N7—C6—C5 119.3 (2) C12A—C17A—H17A 119.2
N7—C6—H6 120.3 C16A—C17A—H17A 119.2
C5—C6—H6 120.3 O18—C19—H19A 109.5
N10—C9—N8 117.3 (2) O18—C19—H19B 109.5
N10—C9—S9 123.8 (2) H19A—C19—H19B 109.5
N8—C9—S9 118.9 (2) O18—C19—H19C 109.5
O18—C11—C12A 117.2 (9) H19A—C19—H19C 109.5
O18—C11—C5 106.77 (19) H19B—C19—H19C 109.5
C12A—C11—C5 108.1 (10) C23—N20—C22 121.8 (3)
O18—C11—C12 109.5 (6) C23—N20—C21 121.2 (3)
C5—C11—C12 112.3 (8) C22—N20—C21 116.8 (3)
O18—C11—H11 109.4 N20—C21—H21A 109.5
C5—C11—H11 109.4 N20—C21—H21B 109.5
C12—C11—H11 109.4 H21A—C21—H21B 109.5
C17—C12—C13 120.6 (9) N20—C21—H21C 109.5
C17—C12—C11 121.8 (9) H21A—C21—H21C 109.5
C13—C12—C11 117.5 (9) H21B—C21—H21C 109.5
C12—C13—C14 118.9 (8) N20—C22—H22A 109.5
C12—C13—H13 120.6 N20—C22—H22B 109.5
C14—C13—H13 120.6 H22A—C22—H22B 109.5
C15—C14—C13 119.9 (8) N20—C22—H22C 109.5
C15—C14—H14 120.1 H22A—C22—H22C 109.5
C13—C14—H14 120.1 H22B—C22—H22C 109.5
C16—C15—C14 120.5 (8) O24—C23—N20 125.1 (4)
C16—C15—H15 119.8 O24—C23—H23 117.5
C14—C15—H15 119.8 N20—C23—H23 117.5
C15—C16—C17 120.8 (8)
C2—N3—N4—C5 −175.4 (2) C5—C11—C12—C13 73.3 (16)
C6—N7—N8—C9 −175.4 (2) C17—C12—C13—C14 0 (3)
N4—N3—C2—N1 1.7 (3) C11—C12—C13—C14 −176.8 (14)
N4—N3—C2—S2 −179.27 (16) C12—C13—C14—C15 0 (2)
N3—N4—C5—C6 −179.78 (19) C13—C14—C15—C16 −1.5 (19)
N3—N4—C5—C11 0.4 (3) C14—C15—C16—C17 2.8 (19)
N8—N7—C6—C5 −179.5 (2) C13—C12—C17—C16 1 (3)
N4—C5—C6—N7 −175.5 (2) C11—C12—C17—C16 178.0 (14)
C11—C5—C6—N7 4.3 (3) C15—C16—C17—C12 −3 (2)
N7—N8—C9—N10 2.6 (4) O18—C11—C12A—C17A 12 (2)
N7—N8—C9—S9 −178.22 (17) C5—C11—C12A—C17A −109 (2)
C19—O18—C11—C12A 79.2 (11) O18—C11—C12A—C13A −165.2 (16)
C19—O18—C11—C5 −159.5 (2) C5—C11—C12A—C13A 74 (2)
C19—O18—C11—C12 78.8 (8) C17A—C12A—C13A—C14A 1 (3)
N4—C5—C11—O18 −50.3 (3) C11—C12A—C13A—C14A 178.2 (18)
C6—C5—C11—O18 129.9 (2) C12A—C13A—C14A—C15A 0 (3)
N4—C5—C11—C12A 76.6 (9) C13A—C14A—C15A—C16A 0 (2)
C6—C5—C11—C12A −103.2 (9) C14A—C15A—C16A—C17A −2 (2)
N4—C5—C11—C12 69.6 (6) C13A—C12A—C17A—C16A −3 (4)
C6—C5—C11—C12 −110.1 (6) C11—C12A—C17A—C16A 179.8 (19)
O18—C11—C12—C17 14.8 (19) C15A—C16A—C17A—C12A 4 (3)
C5—C11—C12—C17 −103.6 (16) C22—N20—C23—O24 4.0 (6)
O18—C11—C12—C13 −168.3 (13) C21—N20—C23—O24 178.9 (4)