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. 2022 Jun 10;78(Pt 7):703–708. doi: 10.1107/S2056989022005710
O1—N1 1.428 (5) O6—N3 1.418 (6)
O1—C17 1.338 (7) O6—C38 1.349 (7)
O2—C19 1.199 (6) O7—C40 1.219 (6)
O3—C19 1.324 (6) O8—C40 1.319 (6)
O3—C20 1.455 (7) O8—C41 1.470 (6)
N1—C15 1.318 (6) N3—C36 1.301 (7)
C1—H1 0.9500 N4—C31 1.474 (6)
C1—C2 1.365 (7) N4—O9 1.237 (9)
C1—C12 1.423 (7) N4—O10 1.203 (11)
C2—H2 0.9500 N4—O9A 1.281 (13)
C2—C3 1.401 (8) N4—O10A 1.206 (14)
C3—H3 0.9500 C22—H22 0.9500
C3—C4 1.366 (8) C22—C23 1.352 (8)
C4—H4 0.9500 C22—C33 1.420 (8)
C4—C11 1.416 (7) C23—H23 0.9500
C5—H5 0.86 (6) C23—C24 1.406 (9)
C5—C6 1.343 (7) C24—H24 0.9500
C5—C14 1.416 (7) C24—C25 1.366 (9)
C6—H6 0.85 (6) C25—H25 0.9500
C6—C7 1.415 (7) C25—C32 1.403 (8)
C7—H7 0.9500 C26—H26 0.9500
C7—C8 1.367 (7) C26—C27 1.346 (9)
C8—H8 0.9500 C26—C35 1.425 (7)
C8—C13 1.415 (6) C27—H27 0.9500
C9—C12 1.408 (7) C27—C28 1.399 (9)
C9—C13 1.399 (6) C28—H28 0.9500
C9—C15 1.493 (6) C28—C29 1.343 (8)
C10—C11 1.380 (7) C29—H29 0.9500
C10—C14 1.407 (7) C29—C34 1.406 (7)
C10—N2 1.43 (5) C30—C33 1.408 (8)
C10—N2A 1.55 (6) C30—C34 1.416 (7)
C11—C12 1.433 (6) C30—C36 1.498 (7)
C13—C14 1.436 (6) C31—C32 1.413 (7)
C15—C16 1.413 (7) C31—C35 1.388 (7)
C16—C17 1.373 (7) C32—C33 1.438 (7)
C16—C19 1.485 (7) C34—C35 1.433 (7)
C17—C18 1.485 (7) C36—C37 1.415 (7)
C18—H18A 0.9800 C37—C38 1.362 (7)
C18—H18B 0.9800 C37—C40 1.465 (7)
C18—H18C 0.9800 C38—C39 1.474 (7)
C20—H20A 0.9900 C39—H39A 0.9800
C20—H20B 0.9900 C39—H39B 0.9800
C20—C21 1.500 (8) C39—H39C 0.9800
C21—H21A 0.9800 C41—H41A 0.9900
C21—H21B 0.9800 C41—H41B 0.9900
C21—H21C 0.9800 C41—C42 1.488 (8)
O4—N2 1.22 (6) C42—H42A 0.9800
O5—N2 1.29 (4) C42—H42B 0.9800
O4A—N2A 1.27 (9) C42—H42C 0.9800
O5A—N2A 1.11 (4)
C17—O1—N1 109.5 (3) O5A—N2A—O4A 131 (6)
C19—O3—C20 114.9 (4) C38—O6—N3 109.0 (4)
C15—N1—O1 104.3 (4) C40—O8—C41 116.3 (4)
C2—C1—H1 119.9 C36—N3—O6 105.7 (4)
C2—C1—C12 120.2 (5) O9—N4—C31 116.7 (5)
C12—C1—H1 119.9 O10—N4—C31 118.0 (6)
C1—C2—H2 119.5 O10—N4—O9 125.2 (7)
C1—C2—C3 120.9 (5) O9A—N4—C31 118.6 (6)
C3—C2—H2 119.5 O10A—N4—C31 121.6 (8)
C2—C3—H3 119.7 O10A—N4—O9A 119.7 (9)
C4—C3—C2 120.6 (5) C23—C22—H22 119.6
C4—C3—H3 119.7 C23—C22—C33 120.9 (5)
C3—C4—H4 119.7 C33—C22—H22 119.6
C3—C4—C11 120.7 (5) C22—C23—H23 119.5
C11—C4—H4 119.7 C22—C23—C24 121.0 (5)
C6—C5—H5 115 (4) C24—C23—H23 119.5
C6—C5—C14 120.7 (5) C23—C24—H24 120.0
C14—C5—H5 124 (4) C25—C24—C23 120.0 (6)
C5—C6—H6 116 (4) C25—C24—H24 120.0
C5—C6—C7 121.2 (5) C24—C25—H25 119.4
C7—C6—H6 122 (4) C24—C25—C32 121.1 (5)
C6—C7—H7 120.2 C32—C25—H25 119.4
C8—C7—C6 119.6 (5) C27—C26—H26 119.9
C8—C7—H7 120.2 C27—C26—C35 120.2 (5)
C7—C8—H8 119.3 C35—C26—H26 119.9
C7—C8—C13 121.4 (4) C26—C27—H27 119.3
C13—C8—H8 119.3 C26—C27—C28 121.5 (5)
C12—C9—C15 118.5 (4) C28—C27—H27 119.3
C13—C9—C12 122.2 (4) C27—C28—H28 119.8
C13—C9—C15 119.3 (4) C29—C28—C27 120.4 (6)
C11—C10—C14 125.3 (4) C29—C28—H28 119.8
C11—C10—N2 121.3 (18) C28—C29—H29 119.6
C11—C10—N2A 115 (2) C28—C29—C34 120.9 (5)
C14—C10—N2 113.2 (17) C34—C29—H29 119.6
C14—C10—N2A 120 (2) C33—C30—C34 122.7 (4)
C4—C11—C12 118.7 (4) C33—C30—C36 119.0 (5)
C10—C11—C4 124.3 (4) C34—C30—C36 118.3 (5)
C10—C11—C12 117.0 (4) C32—C31—N4 116.4 (4)
C1—C12—C11 118.9 (4) C35—C31—N4 118.1 (4)
C9—C12—C1 121.6 (4) C35—C31—C32 125.5 (4)
C9—C12—C11 119.5 (4) C25—C32—C31 125.2 (5)
C8—C13—C14 117.8 (4) C25—C32—C33 118.9 (5)
C9—C13—C8 123.2 (4) C31—C32—C33 115.9 (5)
C9—C13—C14 119.0 (4) C22—C33—C32 118.1 (5)
C5—C14—C13 119.3 (4) C30—C33—C22 122.2 (5)
C10—C14—C5 123.7 (4) C30—C33—C32 119.7 (5)
C10—C14—C13 117.0 (4) C29—C34—C30 122.7 (4)
N1—C15—C9 119.8 (4) C29—C34—C35 119.1 (4)
N1—C15—C16 112.6 (4) C30—C34—C35 118.2 (5)
C16—C15—C9 127.6 (4) C26—C35—C34 117.8 (5)
C15—C16—C19 126.2 (4) C31—C35—C26 124.1 (4)
C17—C16—C15 104.2 (4) C31—C35—C34 118.0 (4)
C17—C16—C19 129.4 (4) N3—C36—C30 119.9 (5)
O1—C17—C16 109.5 (4) N3—C36—C37 111.5 (4)
O1—C17—C18 116.7 (4) C37—C36—C30 128.6 (5)
C16—C17—C18 133.8 (5) C36—C37—C40 125.7 (4)
C17—C18—H18A 109.5 C38—C37—C36 105.3 (5)
C17—C18—H18B 109.5 C38—C37—C40 129.0 (5)
C17—C18—H18C 109.5 O6—C38—C37 108.6 (4)
H18A—C18—H18B 109.5 O6—C38—C39 115.7 (4)
H18A—C18—H18C 109.5 C37—C38—C39 135.6 (5)
H18B—C18—H18C 109.5 C38—C39—H39A 109.5
O2—C19—O3 124.6 (5) C38—C39—H39B 109.5
O2—C19—C16 123.0 (5) C38—C39—H39C 109.5
O3—C19—C16 112.3 (4) H39A—C39—H39B 109.5
O3—C20—H20A 110.3 H39A—C39—H39C 109.5
O3—C20—H20B 110.3 H39B—C39—H39C 109.5
O3—C20—C21 107.3 (5) O7—C40—O8 124.2 (5)
H20A—C20—H20B 108.5 O7—C40—C37 123.0 (5)
C21—C20—H20A 110.3 O8—C40—C37 112.7 (4)
C21—C20—H20B 110.3 O8—C41—H41A 110.0
C20—C21—H21A 109.5 O8—C41—H41B 110.0
C20—C21—H21B 109.5 O8—C41—C42 108.4 (5)
C20—C21—H21C 109.5 H41A—C41—H41B 108.4
H21A—C21—H21B 109.5 C42—C41—H41A 110.0
H21A—C21—H21C 109.5 C42—C41—H41B 110.0
H21B—C21—H21C 109.5 C41—C42—H42A 109.5
O4—N2—C10 123 (3) C41—C42—H42B 109.5
O4—N2—O5 122 (4) C41—C42—H42C 109.5
O5—N2—C10 116 (3) H42A—C42—H42B 109.5
O4A—N2A—C10 108 (3) H42A—C42—H42C 109.5
O5A—N2A—C10 121 (5) H42B—C42—H42C 109.5
O1—N1—C15—C9 −179.2 (4) N2A—C10—C14—C5 9 (3)
O1—N1—C15—C16 0.1 (5) N2A—C10—C14—C13 −172 (2)
N1—O1—C17—C16 −0.1 (6) O6—N3—C36—C30 −179.1 (5)
N1—O1—C17—C18 −179.4 (5) O6—N3—C36—C37 1.3 (6)
N1—C15—C16—C17 −0.1 (6) N3—O6—C38—C37 −0.5 (6)
N1—C15—C16—C19 −176.0 (5) N3—O6—C38—C39 176.6 (5)
C1—C2—C3—C4 −0.7 (9) N3—C36—C37—C38 −1.6 (6)
C2—C1—C12—C9 179.1 (5) N3—C36—C37—C40 178.6 (5)
C2—C1—C12—C11 0.6 (7) N4—C31—C32—C25 0.1 (7)
C2—C3—C4—C11 0.0 (9) N4—C31—C32—C33 179.7 (4)
C3—C4—C11—C10 −176.7 (5) N4—C31—C35—C26 1.3 (7)
C3—C4—C11—C12 1.0 (8) N4—C31—C35—C34 179.0 (4)
C4—C11—C12—C1 −1.2 (7) C22—C23—C24—C25 0.4 (10)
C4—C11—C12—C9 −179.8 (5) C23—C22—C33—C30 177.8 (6)
C5—C6—C7—C8 −0.6 (8) C23—C22—C33—C32 −1.1 (8)
C6—C5—C14—C10 178.2 (5) C23—C24—C25—C32 −0.6 (9)
C6—C5—C14—C13 −1.0 (7) C24—C25—C32—C31 179.5 (5)
C6—C7—C8—C13 −0.2 (8) C24—C25—C32—C33 −0.1 (8)
C7—C8—C13—C9 −176.8 (5) C25—C32—C33—C22 0.9 (7)
C7—C8—C13—C14 0.3 (7) C25—C32—C33—C30 −178.0 (5)
C8—C13—C14—C5 0.2 (6) C26—C27—C28—C29 −0.1 (11)
C8—C13—C14—C10 −179.0 (4) C27—C26—C35—C31 179.3 (5)
C9—C13—C14—C5 177.5 (4) C27—C26—C35—C34 1.6 (8)
C9—C13—C14—C10 −1.7 (6) C27—C28—C29—C34 1.6 (10)
C9—C15—C16—C17 179.1 (5) C28—C29—C34—C30 −179.5 (5)
C9—C15—C16—C19 3.2 (8) C28—C29—C34—C35 −1.5 (8)
C10—C11—C12—C1 176.6 (5) C29—C34—C35—C26 −0.1 (7)
C10—C11—C12—C9 −2.0 (7) C29—C34—C35—C31 −177.9 (4)
C11—C10—C14—C5 −178.2 (5) C30—C34—C35—C26 178.0 (4)
C11—C10—C14—C13 1.0 (7) C30—C34—C35—C31 0.1 (6)
C11—C10—N2—O4 77 (4) C30—C36—C37—C38 178.9 (5)
C11—C10—N2—O5 −101 (3) C30—C36—C37—C40 −0.9 (9)
C11—C10—N2A—O4A 115 (4) C31—C32—C33—C22 −178.7 (5)
C11—C10—N2A—O5A −64 (6) C31—C32—C33—C30 2.3 (7)
C12—C1—C2—C3 0.4 (9) C32—C31—C35—C26 −176.7 (5)
C12—C9—C13—C8 177.7 (4) C32—C31—C35—C34 0.9 (7)
C12—C9—C13—C14 0.7 (7) C33—C22—C23—C24 0.5 (10)
C12—C9—C15—N1 91.6 (6) C33—C30—C34—C29 178.1 (5)
C12—C9—C15—C16 −87.6 (6) C33—C30—C34—C35 0.1 (7)
C13—C9—C12—C1 −177.3 (5) C33—C30—C36—N3 95.1 (7)
C13—C9—C12—C11 1.3 (7) C33—C30—C36—C37 −85.4 (7)
C13—C9—C15—N1 −88.6 (6) C34—C30—C33—C22 179.7 (5)
C13—C9—C15—C16 92.3 (6) C34—C30—C33—C32 −1.4 (8)
C14—C5—C6—C7 1.2 (8) C34—C30—C36—N3 −85.9 (6)
C14—C10—C11—C4 178.5 (5) C34—C30—C36—C37 93.6 (7)
C14—C10—C11—C12 0.8 (7) C35—C26—C27—C28 −1.5 (10)
C14—C10—N2—O4 −97 (4) C35—C31—C32—C25 178.2 (5)
C14—C10—N2—O5 85 (3) C35—C31—C32—C33 −2.2 (7)
C14—C10—N2A—O4A −71 (5) C36—C30—C33—C22 −1.4 (8)
C14—C10—N2A—O5A 110 (5) C36—C30—C33—C32 177.5 (4)
C15—C9—C12—C1 2.6 (7) C36—C30—C34—C29 −0.8 (7)
C15—C9—C12—C11 −178.9 (4) C36—C30—C34—C35 −178.8 (4)
C15—C9—C13—C8 −2.1 (7) C36—C37—C38—O6 1.2 (6)
C15—C9—C13—C14 −179.2 (4) C36—C37—C38—C39 −175.0 (6)
C15—C16—C17—O1 0.1 (5) C36—C37—C40—O7 −3.9 (8)
C15—C16—C17—C18 179.3 (6) C36—C37—C40—O8 175.1 (5)
C15—C16—C19—O2 −5.4 (8) C38—O6—N3—C36 −0.5 (6)
C15—C16—C19—O3 173.5 (4) C38—C37—C40—O7 176.3 (5)
C17—O1—N1—C15 0.0 (5) C38—C37—C40—O8 −4.6 (7)
C17—C16—C19—O2 179.8 (5) C40—O8—C41—C42 166.0 (4)
C17—C16—C19—O3 −1.2 (7) C40—C37—C38—O6 −179.0 (5)
C19—O3—C20—C21 −174.3 (5) C40—C37—C38—C39 4.7 (10)
C19—C16—C17—O1 175.8 (5) C41—O8—C40—O7 2.6 (7)
C19—C16—C17—C18 −5.1 (10) C41—O8—C40—C37 −176.5 (4)
C20—O3—C19—O2 0.5 (7) O9—N4—C31—C32 63.2 (11)
C20—O3—C19—C16 −178.4 (4) O9—N4—C31—C35 −115.0 (11)
N2—C10—C11—C4 4.9 (18) O10—N4—C31—C32 −113.3 (12)
N2—C10—C11—C12 −172.8 (17) O10—N4—C31—C35 68.5 (13)
N2—C10—C14—C5 −4.1 (18) O9A—N4—C31—C32 120.0 (14)
N2—C10—C14—C13 175.1 (17) O9A—N4—C31—C35 −58.2 (15)
N2A—C10—C11—C4 −8 (3) O10A—N4—C31—C32 −63.1 (16)
N2A—C10—C11—C12 174 (2) O10A—N4—C31—C35 118.7 (16)