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. 2023 Jun 13;79(Pt 7):626–632. doi: 10.1107/S205698902300498X
Fe1—C1 1.850 (4) C28—C29 1.385 (5)
Fe1—C2 1.830 (4) C29—H29 0.9500
Fe1—C3 1.825 (3) C29—C30 1.383 (6)
Fe1—C4 2.361 (4) C30—H30 0.9500
Fe1—C5 2.130 (3) C30—C31 1.390 (6)
Fe1—C6 2.101 (4) C31—H31 0.9500
Fe1—C7 2.065 (3) C31—C32 1.387 (6)
Fe1—C8 2.137 (3) C32—H32 0.9500
O1—C4 1.243 (5) C33—C34 1.397 (6)
N1—C1 1.162 (6) C33—C39 1.403 (5)
N1—C33 1.392 (5) C34—C35 1.496 (6)
N2—C2 1.169 (5) C34—C36 1.397 (6)
N2—C41 1.403 (6) C35—H35A 0.9800
N3—C3 1.162 (4) C35—H35B 0.9800
N3—C49 1.403 (4) C35—H35C 0.9800
C4—C5 1.475 (6) C36—H36 0.9500
C4—C8 1.487 (4) C36—C37 1.386 (7)
C5—C6 1.438 (5) C37—H37 0.9500
C5—C9 1.487 (4) C37—C38 1.375 (7)
C6—C7 1.447 (5) C38—H38 0.9500
C6—C15 1.482 (6) C38—C39 1.384 (6)
C7—C8 1.434 (6) C39—C40 1.501 (7)
C7—C21 1.494 (5) C40—H40A 0.9800
C8—C27 1.478 (5) C40—H40B 0.9800
C9—C10 1.388 (5) C40—H40C 0.9800
C9—C14 1.402 (5) C41—C42 1.397 (5)
C10—H10 0.9500 C41—C47 1.398 (6)
C10—C11 1.390 (5) C42—C43 1.490 (6)
C11—H11 0.9500 C42—C44 1.392 (6)
C11—C12 1.387 (6) C43—H43A 0.9800
C12—H12 0.9500 C43—H43B 0.9800
C12—C13 1.387 (6) C43—H43C 0.9800
C13—H13 0.9500 C44—H44 0.9500
C13—C14 1.387 (5) C44—C45 1.386 (8)
C14—H14 0.9500 C45—H45 0.9500
C15—C16 1.393 (5) C45—C46 1.383 (8)
C15—C20 1.404 (5) C46—H46 0.9500
C16—H16 0.9500 C46—C47 1.383 (7)
C16—C17 1.390 (6) C47—C48 1.507 (7)
C17—H17 0.9500 C48—H48A 0.9800
C17—C18 1.383 (6) C48—H48B 0.9800
C18—H18 0.9500 C48—H48C 0.9800
C18—C19 1.390 (6) C49—C50 1.391 (5)
C19—H19 0.9500 C49—C55 1.404 (6)
C19—C20 1.389 (6) C50—C51 1.498 (6)
C20—H20 0.9500 C50—C52 1.396 (5)
C21—C22 1.396 (5) C51—H51A 0.9800
C21—C26 1.394 (5) C51—H51B 0.9800
C22—H22 0.9500 C51—H51C 0.9800
C22—C23 1.390 (5) C52—H52 0.9500
C23—H23 0.9500 C52—C53 1.387 (7)
C23—C24 1.396 (6) C53—H53 0.9500
C24—H24 0.9500 C53—C54 1.377 (6)
C24—C25 1.386 (6) C54—H54 0.9500
C25—H25 0.9500 C54—C55 1.393 (5)
C25—C26 1.388 (5) C55—C56 1.493 (6)
C26—H26 0.9500 C56—H56A 0.9800
C27—C28 1.414 (5) C56—H56B 0.9800
C27—C32 1.398 (6) C56—H56C 0.9800
C28—H28 0.9500
C1—Fe1—C4 81.84 (15) C24—C25—C26 120.3 (4)
C1—Fe1—C5 98.56 (15) C26—C25—H25 119.9
C1—Fe1—C6 138.28 (15) C21—C26—H26 119.7
C1—Fe1—C7 140.51 (16) C25—C26—C21 120.6 (4)
C1—Fe1—C8 100.74 (16) C25—C26—H26 119.7
C2—Fe1—C1 98.02 (16) C28—C27—C8 122.0 (3)
C2—Fe1—C4 137.55 (14) C32—C27—C8 120.7 (3)
C2—Fe1—C5 101.46 (16) C32—C27—C28 117.2 (3)
C2—Fe1—C6 92.42 (16) C27—C28—H28 119.5
C2—Fe1—C7 120.43 (17) C29—C28—C27 121.1 (4)
C2—Fe1—C8 158.98 (16) C29—C28—H28 119.5
C3—Fe1—C1 92.11 (17) C28—C29—H29 119.8
C3—Fe1—C2 92.78 (17) C30—C29—C28 120.5 (4)
C3—Fe1—C4 129.67 (15) C30—C29—H29 119.8
C3—Fe1—C5 160.77 (14) C29—C30—H30 120.3
C3—Fe1—C6 127.73 (15) C29—C30—C31 119.4 (4)
C3—Fe1—C7 94.48 (14) C31—C30—H30 120.3
C3—Fe1—C8 95.90 (14) C30—C31—H31 119.8
C5—Fe1—C4 37.91 (15) C32—C31—C30 120.3 (4)
C5—Fe1—C8 66.48 (13) C32—C31—H31 119.8
C6—Fe1—C4 63.99 (14) C27—C32—H32 119.3
C6—Fe1—C5 39.73 (14) C31—C32—C27 121.4 (3)
C6—Fe1—C8 67.18 (14) C31—C32—H32 119.3
C7—Fe1—C4 64.22 (13) N1—C33—C34 118.9 (4)
C7—Fe1—C5 67.20 (12) N1—C33—C39 117.8 (4)
C7—Fe1—C6 40.63 (13) C34—C33—C39 123.3 (4)
C7—Fe1—C8 39.85 (15) C33—C34—C35 120.4 (4)
C8—Fe1—C4 38.22 (12) C33—C34—C36 117.0 (4)
C1—N1—C33 178.6 (4) C36—C34—C35 122.6 (4)
C2—N2—C41 159.5 (4) C34—C35—H35A 109.5
C3—N3—C49 163.5 (4) C34—C35—H35B 109.5
N1—C1—Fe1 177.1 (4) C34—C35—H35C 109.5
N2—C2—Fe1 178.1 (4) H35A—C35—H35B 109.5
N3—C3—Fe1 177.1 (4) H35A—C35—H35C 109.5
O1—C4—Fe1 135.1 (3) H35B—C35—H35C 109.5
O1—C4—C5 126.5 (3) C34—C36—H36 119.7
O1—C4—C8 129.0 (3) C37—C36—C34 120.5 (4)
C5—C4—Fe1 62.53 (18) C37—C36—H36 119.7
C5—C4—C8 104.3 (3) C36—C37—H37 119.6
C8—C4—Fe1 62.74 (18) C38—C37—C36 120.8 (4)
C4—C5—Fe1 79.56 (19) C38—C37—H37 119.6
C4—C5—C9 122.3 (3) C37—C38—H38 119.4
C6—C5—Fe1 69.06 (18) C37—C38—C39 121.2 (4)
C6—C5—C4 109.2 (3) C39—C38—H38 119.4
C6—C5—C9 126.5 (4) C33—C39—C40 120.5 (4)
C9—C5—Fe1 130.8 (2) C38—C39—C33 117.0 (4)
C5—C6—Fe1 71.21 (19) C38—C39—C40 122.4 (4)
C5—C6—C7 107.2 (3) C39—C40—H40A 109.5
C5—C6—C15 127.0 (3) C39—C40—H40B 109.5
C7—C6—Fe1 68.35 (19) C39—C40—H40C 109.5
C7—C6—C15 125.4 (3) H40A—C40—H40B 109.5
C15—C6—Fe1 131.2 (3) H40A—C40—H40C 109.5
C6—C7—Fe1 71.02 (19) H40B—C40—H40C 109.5
C6—C7—C21 122.3 (3) C42—C41—N2 117.6 (4)
C8—C7—Fe1 72.8 (2) C42—C41—C47 123.1 (4)
C8—C7—C6 109.0 (3) C47—C41—N2 119.1 (4)
C8—C7—C21 128.1 (3) C41—C42—C43 121.4 (4)
C21—C7—Fe1 129.3 (2) C44—C42—C41 117.5 (4)
C4—C8—Fe1 79.0 (2) C44—C42—C43 121.1 (4)
C7—C8—Fe1 67.4 (2) C42—C43—H43A 109.5
C7—C8—C4 108.1 (3) C42—C43—H43B 109.5
C7—C8—C27 125.8 (3) C42—C43—H43C 109.5
C27—C8—Fe1 129.2 (3) H43A—C43—H43B 109.5
C27—C8—C4 124.8 (3) H43A—C43—H43C 109.5
C10—C9—C5 121.4 (3) H43B—C43—H43C 109.5
C10—C9—C14 118.0 (3) C42—C44—H44 119.8
C14—C9—C5 120.6 (3) C45—C44—C42 120.4 (4)
C9—C10—H10 119.4 C45—C44—H44 119.8
C9—C10—C11 121.1 (4) C44—C45—H45 119.7
C11—C10—H10 119.4 C46—C45—C44 120.6 (5)
C10—C11—H11 119.9 C46—C45—H45 119.7
C12—C11—C10 120.3 (4) C45—C46—H46 119.4
C12—C11—H11 119.9 C45—C46—C47 121.1 (5)
C11—C12—H12 120.3 C47—C46—H46 119.4
C11—C12—C13 119.4 (3) C41—C47—C48 119.8 (4)
C13—C12—H12 120.3 C46—C47—C41 117.3 (4)
C12—C13—H13 119.9 C46—C47—C48 122.9 (5)
C14—C13—C12 120.2 (4) C47—C48—H48A 109.5
C14—C13—H13 119.9 C47—C48—H48B 109.5
C9—C14—H14 119.5 C47—C48—H48C 109.5
C13—C14—C9 121.1 (4) H48A—C48—H48B 109.5
C13—C14—H14 119.5 H48A—C48—H48C 109.5
C16—C15—C6 123.4 (3) H48B—C48—H48C 109.5
C16—C15—C20 118.0 (4) N3—C49—C55 117.9 (3)
C20—C15—C6 118.4 (3) C50—C49—N3 118.5 (4)
C15—C16—H16 119.4 C50—C49—C55 123.5 (3)
C17—C16—C15 121.1 (4) C49—C50—C51 120.1 (3)
C17—C16—H16 119.4 C49—C50—C52 117.2 (4)
C16—C17—H17 119.8 C52—C50—C51 122.7 (4)
C18—C17—C16 120.4 (4) C50—C51—H51A 109.5
C18—C17—H17 119.8 C50—C51—H51B 109.5
C17—C18—H18 120.4 C50—C51—H51C 109.5
C17—C18—C19 119.2 (4) H51A—C51—H51B 109.5
C19—C18—H18 120.4 H51A—C51—H51C 109.5
C18—C19—H19 119.7 H51B—C51—H51C 109.5
C20—C19—C18 120.6 (4) C50—C52—H52 119.6
C20—C19—H19 119.7 C53—C52—C50 120.7 (4)
C15—C20—H20 119.7 C53—C52—H52 119.6
C19—C20—C15 120.6 (4) C52—C53—H53 119.7
C19—C20—H20 119.7 C54—C53—C52 120.5 (4)
C22—C21—C7 121.6 (3) C54—C53—H53 119.7
C26—C21—C7 119.3 (3) C53—C54—H54 119.4
C26—C21—C22 118.8 (3) C53—C54—C55 121.3 (4)
C21—C22—H22 119.6 C55—C54—H54 119.4
C23—C22—C21 120.7 (4) C49—C55—C56 120.8 (4)
C23—C22—H22 119.6 C54—C55—C49 116.7 (4)
C22—C23—H23 120.1 C54—C55—C56 122.4 (4)
C22—C23—C24 119.8 (4) C55—C56—H56A 109.5
C24—C23—H23 120.1 C55—C56—H56B 109.5
C23—C24—H24 120.2 C55—C56—H56C 109.5
C25—C24—C23 119.7 (4) H56A—C56—H56B 109.5
C25—C24—H24 120.2 H56A—C56—H56C 109.5
C24—C25—H25 119.9 H56B—C56—H56C 109.5
Fe1—C4—C5—C6 63.3 (2) C7—C21—C26—C25 173.5 (3)
Fe1—C4—C5—C9 −132.0 (3) C8—C4—C5—Fe1 −48.3 (2)
Fe1—C4—C8—C7 −61.6 (2) C8—C4—C5—C6 15.0 (3)
Fe1—C4—C8—C27 130.5 (4) C8—C4—C5—C9 179.7 (3)
Fe1—C5—C6—C7 59.1 (2) C8—C7—C21—C22 −132.2 (4)
Fe1—C5—C6—C15 −128.0 (4) C8—C7—C21—C26 53.1 (5)
Fe1—C5—C9—C10 −51.3 (6) C8—C27—C28—C29 −173.0 (4)
Fe1—C5—C9—C14 131.7 (4) C8—C27—C32—C31 174.1 (4)
Fe1—C6—C7—C8 63.3 (2) C9—C5—C6—Fe1 125.9 (3)
Fe1—C6—C7—C21 −125.1 (3) C9—C5—C6—C7 −175.0 (3)
Fe1—C6—C15—C16 −49.1 (5) C9—C5—C6—C15 −2.1 (6)
Fe1—C6—C15—C20 135.7 (3) C9—C10—C11—C12 −0.4 (6)
Fe1—C7—C8—C4 69.3 (2) C10—C9—C14—C13 0.9 (6)
Fe1—C7—C8—C27 −122.9 (4) C10—C11—C12—C13 1.2 (6)
Fe1—C7—C21—C22 −33.2 (5) C11—C12—C13—C14 −1.0 (6)
Fe1—C7—C21—C26 152.1 (3) C12—C13—C14—C9 −0.1 (6)
Fe1—C8—C27—C28 −61.0 (5) C14—C9—C10—C11 −0.7 (6)
Fe1—C8—C27—C32 122.9 (4) C15—C6—C7—Fe1 126.0 (3)
O1—C4—C5—Fe1 127.5 (4) C15—C6—C7—C8 −170.7 (3)
O1—C4—C5—C6 −169.2 (4) C15—C6—C7—C21 0.9 (5)
O1—C4—C5—C9 −4.5 (5) C15—C16—C17—C18 2.3 (5)
O1—C4—C8—Fe1 −127.4 (4) C16—C15—C20—C19 0.2 (5)
O1—C4—C8—C7 171.0 (4) C16—C17—C18—C19 0.0 (5)
O1—C4—C8—C27 3.0 (6) C17—C18—C19—C20 −2.2 (6)
N1—C33—C34—C35 −1.1 (5) C18—C19—C20—C15 2.1 (5)
N1—C33—C34—C36 179.6 (3) C20—C15—C16—C17 −2.3 (5)
N1—C33—C39—C38 −178.8 (3) C21—C7—C8—Fe1 126.9 (4)
N1—C33—C39—C40 0.6 (5) C21—C7—C8—C4 −163.8 (3)
N2—C41—C42—C43 4.5 (6) C21—C7—C8—C27 3.9 (6)
N2—C41—C42—C44 −173.3 (4) C21—C22—C23—C24 −0.3 (6)
N2—C41—C47—C46 172.8 (4) C22—C21—C26—C25 −1.3 (5)
N2—C41—C47—C48 −4.5 (6) C22—C23—C24—C25 −1.6 (6)
N3—C49—C50—C51 −1.5 (5) C23—C24—C25—C26 2.1 (6)
N3—C49—C50—C52 177.1 (3) C24—C25—C26—C21 −0.6 (6)
N3—C49—C55—C54 −178.9 (4) C26—C21—C22—C23 1.8 (6)
N3—C49—C55—C56 −2.1 (6) C27—C28—C29—C30 −2.1 (6)
C2—N2—C41—C42 101.2 (11) C28—C27—C32—C31 −2.1 (6)
C2—N2—C41—C47 −74.3 (12) C28—C29—C30—C31 −0.4 (7)
C3—N3—C49—C50 −175.2 (11) C29—C30—C31—C32 1.5 (7)
C3—N3—C49—C55 2.9 (14) C30—C31—C32—C27 −0.2 (7)
C4—C5—C6—Fe1 −70.2 (2) C32—C27—C28—C29 3.3 (6)
C4—C5—C6—C7 −11.1 (4) C33—C34—C36—C37 −1.3 (5)
C4—C5—C6—C15 161.8 (3) C34—C33—C39—C38 0.5 (5)
C4—C5—C9—C10 53.9 (5) C34—C33—C39—C40 179.9 (4)
C4—C5—C9—C14 −123.1 (4) C34—C36—C37—C38 1.4 (6)
C4—C8—C27—C28 −166.6 (3) C35—C34—C36—C37 179.4 (4)
C4—C8—C27—C32 17.3 (6) C36—C37—C38—C39 −0.5 (6)
C5—C4—C8—Fe1 48.2 (2) C37—C38—C39—C33 −0.4 (5)
C5—C4—C8—C7 −13.4 (4) C37—C38—C39—C40 −179.8 (4)
C5—C4—C8—C27 178.7 (3) C39—C33—C34—C35 179.7 (4)
C5—C6—C7—Fe1 −60.9 (2) C39—C33—C34—C36 0.3 (5)
C5—C6—C7—C8 2.4 (4) C41—C42—C44—C45 −0.2 (6)
C5—C6—C7—C21 173.9 (3) C42—C41—C47—C46 −2.5 (6)
C5—C6—C15—C16 48.0 (5) C42—C41—C47—C48 −179.8 (4)
C5—C6—C15—C20 −127.2 (4) C42—C44—C45—C46 −1.1 (7)
C5—C9—C10—C11 −177.7 (4) C43—C42—C44—C45 −178.0 (4)
C5—C9—C14—C13 178.0 (4) C44—C45—C46—C47 0.7 (7)
C6—C5—C9—C10 −144.1 (4) C45—C46—C47—C41 1.1 (7)
C6—C5—C9—C14 38.8 (5) C45—C46—C47—C48 178.3 (5)
C6—C7—C8—Fe1 −62.2 (2) C47—C41—C42—C43 179.8 (4)
C6—C7—C8—C4 7.1 (4) C47—C41—C42—C44 2.1 (6)
C6—C7—C8—C27 174.9 (3) C49—C50—C52—C53 2.3 (5)
C6—C7—C21—C22 58.0 (5) C50—C49—C55—C54 −0.9 (6)
C6—C7—C21—C26 −116.8 (4) C50—C49—C55—C56 176.0 (4)
C6—C15—C16—C17 −177.6 (3) C50—C52—C53—C54 −1.8 (6)
C6—C15—C20—C19 175.7 (3) C51—C50—C52—C53 −179.2 (4)
C7—C6—C15—C16 −140.3 (4) C52—C53—C54—C55 −0.2 (6)
C7—C6—C15—C20 44.5 (5) C53—C54—C55—C49 1.4 (6)
C7—C8—C27—C28 27.6 (6) C53—C54—C55—C56 −175.3 (4)
C7—C8—C27—C32 −148.5 (4) C55—C49—C50—C51 −179.6 (4)
C7—C21—C22—C23 −173.0 (3) C55—C49—C50—C52 −1.0 (5)