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. 2025 May 23;81(Pt 6):543–548. doi: 10.1107/S2056989025004426
S1—O1 1.4314 (9) C10—H10 0.9500
S1—O2 1.4338 (10) C11—C12 1.3877 (18)
S1—N8 1.6359 (10) C11—H11 0.9500
S1—C18 1.7642 (13) C12—C12A 1.4034 (16)
F1—C24 1.3434 (17) C12—H12 0.9500
F2—C24 1.334 (2) C12A—C12B 1.4819 (17)
F3—C24 1.343 (2) C12B—C12C 1.3816 (16)
C1—C2 1.3857 (18) C13—H13A 0.9800
C1—C12B 1.4129 (17) C13—H13B 0.9800
C1—H1 0.9500 C13—H13C 0.9800
C2—C3 1.4096 (18) C13'—H13D 0.9800
C2—H2 0.9500 C13'—H13E 0.9800
C3—C3A 1.3805 (17) C13'—H13F 0.9800
C3—C13' 1.507 (10) C14—O14 1.2022 (18)
C3—C13 1.509 (9) C14—O15 1.3400 (17)
C3A—C12C 1.4001 (17) O15—C15 1.4562 (15)
C3A—C4 1.5340 (17) C15—H15A 0.9800
C4—O13 1.4439 (15) C15—H15B 0.9800
C4—C5 1.5411 (17) C15—H15C 0.9800
C4—H4 1.0000 C16—O16 1.2045 (16)
C5—C6 1.3416 (18) C16—O17 1.3452 (15)
C5—C14 1.4820 (17) O17—C17 1.4378 (15)
C6—C16 1.4795 (17) C17—H17A 0.9800
C6—C6A 1.5517 (16) C17—H17B 0.9800
C6A—O13 1.4466 (13) C17—H17C 0.9800
C6A—C7 1.5198 (16) C18—C19 1.3876 (17)
C6A—C12C 1.5358 (16) C18—C23 1.3899 (18)
C7—N8 1.4680 (15) C19—C20 1.390 (2)
C7—H7A 0.9900 C19—H19 0.9500
C7—H7B 0.9900 C20—C21 1.393 (2)
N8—C8A 1.4405 (15) C20—H20 0.9500
C8A—C9 1.3928 (17) C21—C22 1.391 (2)
C8A—C12A 1.4031 (17) C21—C24 1.4961 (19)
C9—C10 1.3877 (18) C22—C23 1.3854 (19)
C9—H9 0.9500 C22—H22 0.9500
C10—C11 1.3910 (19) C23—H23 0.9500
O1—S1—O2 121.06 (6) C12—C12A—C12B 119.67 (11)
O1—S1—N8 106.49 (6) C12C—C12B—C1 115.67 (11)
O2—S1—N8 107.06 (5) C12C—C12B—C12A 123.09 (11)
O1—S1—C18 108.27 (6) C1—C12B—C12A 121.22 (11)
O2—S1—C18 107.08 (6) C12B—C12C—C3A 122.41 (11)
N8—S1—C18 105.97 (5) C12B—C12C—C6A 132.85 (11)
C2—C1—C12B 121.64 (11) C3A—C12C—C6A 104.66 (10)
C2—C1—H1 119.2 C4—O13—C6A 96.88 (8)
C12B—C1—H1 119.2 C3—C13—H13A 109.5
C1—C2—C3 122.36 (11) C3—C13—H13B 109.5
C1—C2—H2 118.8 H13A—C13—H13B 109.5
C3—C2—H2 118.8 C3—C13—H13C 109.5
C3A—C3—C2 115.46 (11) H13A—C13—H13C 109.5
C3A—C3—C13' 123.5 (7) H13B—C13—H13C 109.5
C2—C3—C13' 121.1 (7) C3—C13'—H13D 109.5
C3A—C3—C13 123.0 (6) C3—C13'—H13E 109.5
C2—C3—C13 121.5 (6) H13D—C13'—H13E 109.5
C3—C3A—C12C 122.45 (11) C3—C13'—H13F 109.5
C3—C3A—C4 133.39 (11) H13D—C13'—H13F 109.5
C12C—C3A—C4 104.11 (10) H13E—C13'—H13F 109.5
O13—C4—C3A 100.46 (9) O14—C14—O15 124.85 (12)
O13—C4—C5 99.91 (10) O14—C14—C5 126.04 (12)
C3A—C4—C5 105.22 (9) O15—C14—C5 109.10 (11)
O13—C4—H4 116.3 C14—O15—C15 115.88 (11)
C3A—C4—H4 116.3 O15—C15—H15A 109.5
C5—C4—H4 116.3 O15—C15—H15B 109.5
C6—C5—C14 129.68 (12) H15A—C15—H15B 109.5
C6—C5—C4 105.54 (11) O15—C15—H15C 109.5
C14—C5—C4 123.47 (11) H15A—C15—H15C 109.5
C5—C6—C16 129.54 (11) H15B—C15—H15C 109.5
C5—C6—C6A 105.26 (10) O16—C16—O17 124.64 (12)
C16—C6—C6A 122.82 (10) O16—C16—C6 127.35 (12)
O13—C6A—C7 110.59 (9) O17—C16—C6 108.01 (10)
O13—C6A—C12C 100.14 (9) C16—O17—C17 116.09 (10)
C7—C6A—C12C 119.46 (10) O17—C17—H17A 109.5
O13—C6A—C6 99.57 (9) O17—C17—H17B 109.5
C7—C6A—C6 119.05 (10) H17A—C17—H17B 109.5
C12C—C6A—C6 104.71 (9) O17—C17—H17C 109.5
N8—C7—C6A 113.89 (10) H17A—C17—H17C 109.5
N8—C7—H7A 108.8 H17B—C17—H17C 109.5
C6A—C7—H7A 108.8 C19—C18—C23 121.92 (12)
N8—C7—H7B 108.8 C19—C18—S1 119.01 (10)
C6A—C7—H7B 108.8 C23—C18—S1 118.95 (10)
H7A—C7—H7B 107.7 C18—C19—C20 119.34 (12)
C8A—N8—C7 118.49 (9) C18—C19—H19 120.3
C8A—N8—S1 119.23 (8) C20—C19—H19 120.3
C7—N8—S1 121.75 (8) C19—C20—C21 118.86 (12)
C9—C8A—C12A 120.98 (11) C19—C20—H20 120.6
C9—C8A—N8 117.87 (11) C21—C20—H20 120.6
C12A—C8A—N8 121.12 (10) C22—C21—C20 121.45 (13)
C10—C9—C8A 120.45 (12) C22—C21—C24 118.61 (13)
C10—C9—H9 119.8 C20—C21—C24 119.93 (13)
C8A—C9—H9 119.8 C23—C22—C21 119.65 (12)
C9—C10—C11 119.40 (12) C23—C22—H22 120.2
C9—C10—H10 120.3 C21—C22—H22 120.2
C11—C10—H10 120.3 C22—C23—C18 118.72 (12)
C12—C11—C10 120.20 (12) C22—C23—H23 120.6
C12—C11—H11 119.9 C18—C23—H23 120.6
C10—C11—H11 119.9 F2—C24—F3 107.37 (13)
C11—C12—C12A 121.37 (11) F2—C24—F1 106.36 (13)
C11—C12—H12 119.3 F3—C24—F1 105.22 (13)
C12A—C12—H12 119.3 F2—C24—C21 112.84 (13)
C8A—C12A—C12 117.59 (11) F3—C24—C21 112.32 (13)
C8A—C12A—C12B 122.72 (10) F1—C24—C21 112.23 (11)
C12B—C1—C2—C3 −0.27 (19) C12—C12A—C12B—C12C 143.46 (12)
C1—C2—C3—C3A 0.97 (18) C8A—C12A—C12B—C1 146.80 (12)
C1—C2—C3—C13' −179.4 (8) C12—C12A—C12B—C1 −34.76 (17)
C1—C2—C3—C13 180.0 (7) C1—C12B—C12C—C3A 1.32 (17)
C2—C3—C3A—C12C −0.53 (17) C12A—C12B—C12C—C3A −176.99 (11)
C13'—C3—C3A—C12C 179.9 (8) C1—C12B—C12C—C6A 177.79 (11)
C13—C3—C3A—C12C −179.5 (7) C12A—C12B—C12C—C6A −0.5 (2)
C2—C3—C3A—C4 −177.38 (12) C3—C3A—C12C—C12B −0.65 (18)
C13'—C3—C3A—C4 3.0 (8) C4—C3A—C12C—C12B 177.00 (11)
C13—C3—C3A—C4 3.6 (7) C3—C3A—C12C—C6A −177.97 (11)
C3—C3A—C4—O13 −148.68 (13) C4—C3A—C12C—C6A −0.32 (11)
C12C—C3A—C4—O13 34.06 (11) O13—C6A—C12C—C12B 149.70 (12)
C3—C3A—C4—C5 107.93 (15) C7—C6A—C12C—C12B 28.95 (18)
C12C—C3A—C4—C5 −69.34 (11) C6—C6A—C12C—C12B −107.51 (14)
O13—C4—C5—C6 −33.53 (11) O13—C6A—C12C—C3A −33.39 (11)
C3A—C4—C5—C6 70.27 (12) C7—C6A—C12C—C3A −154.14 (10)
O13—C4—C5—C14 158.45 (10) C6—C6A—C12C—C3A 69.41 (11)
C3A—C4—C5—C14 −97.75 (13) C3A—C4—O13—C6A −54.37 (10)
C14—C5—C6—C16 4.6 (2) C5—C4—O13—C6A 53.28 (10)
C4—C5—C6—C16 −162.42 (11) C7—C6A—O13—C4 −179.14 (10)
C14—C5—C6—C6A 167.07 (12) C12C—C6A—O13—C4 53.93 (10)
C4—C5—C6—C6A 0.07 (12) C6—C6A—O13—C4 −53.03 (10)
C5—C6—C6A—O13 33.30 (11) C6—C5—C14—O14 36.1 (2)
C16—C6—C6A—O13 −162.73 (10) C4—C5—C14—O14 −158.94 (13)
C5—C6—C6A—C7 153.40 (10) C6—C5—C14—O15 −144.93 (13)
C16—C6—C6A—C7 −42.62 (15) C4—C5—C14—O15 20.01 (16)
C5—C6—C6A—C12C −69.93 (11) O14—C14—O15—C15 −3.06 (18)
C16—C6—C6A—C12C 94.05 (12) C5—C14—O15—C15 177.98 (10)
O13—C6A—C7—N8 −105.16 (11) C5—C6—C16—O16 −44.8 (2)
C12C—C6A—C7—N8 10.18 (15) C6A—C6—C16—O16 155.42 (12)
C6—C6A—C7—N8 140.52 (10) C5—C6—C16—O17 135.61 (13)
C6A—C7—N8—C8A −72.75 (13) C6A—C6—C16—O17 −24.19 (14)
C6A—C7—N8—S1 98.88 (11) O16—C16—O17—C17 8.00 (17)
O1—S1—N8—C8A −170.14 (9) C6—C16—O17—C17 −172.38 (10)
O2—S1—N8—C8A −39.32 (10) O1—S1—C18—C19 152.89 (10)
C18—S1—N8—C8A 74.73 (10) O2—S1—C18—C19 20.83 (11)
O1—S1—N8—C7 18.29 (11) N8—S1—C18—C19 −93.20 (11)
O2—S1—N8—C7 149.11 (9) O1—S1—C18—C23 −30.97 (11)
C18—S1—N8—C7 −96.85 (10) O2—S1—C18—C23 −163.03 (10)
C7—N8—C8A—C9 −107.68 (13) N8—S1—C18—C23 82.94 (11)
S1—N8—C8A—C9 80.47 (13) C23—C18—C19—C20 −2.14 (19)
C7—N8—C8A—C12A 70.01 (15) S1—C18—C19—C20 173.88 (10)
S1—N8—C8A—C12A −101.83 (12) C18—C19—C20—C21 0.4 (2)
C12A—C8A—C9—C10 −0.56 (19) C19—C20—C21—C22 1.6 (2)
N8—C8A—C9—C10 177.14 (11) C19—C20—C21—C24 −179.74 (12)
C8A—C9—C10—C11 −0.2 (2) C20—C21—C22—C23 −1.9 (2)
C9—C10—C11—C12 0.9 (2) C24—C21—C22—C23 179.43 (12)
C10—C11—C12—C12A −0.7 (2) C21—C22—C23—C18 0.18 (19)
C9—C8A—C12A—C12 0.70 (17) C19—C18—C23—C22 1.85 (19)
N8—C8A—C12A—C12 −176.93 (10) S1—C18—C23—C22 −174.17 (9)
C9—C8A—C12A—C12B 179.17 (11) C22—C21—C24—F2 −158.19 (13)
N8—C8A—C12A—C12B 1.54 (17) C20—C21—C24—F2 23.13 (19)
C11—C12—C12A—C8A −0.05 (18) C22—C21—C24—F3 −36.65 (18)
C11—C12—C12A—C12B −178.57 (11) C20—C21—C24—F3 144.67 (14)
C2—C1—C12B—C12C −0.87 (17) C22—C21—C24—F1 81.66 (17)
C2—C1—C12B—C12A 177.47 (11) C20—C21—C24—F1 −97.02 (16)
C8A—C12A—C12B—C12C −34.98 (17)