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. 2016 Apr 15;72(Pt 5):699–703. doi: 10.1107/S2056989016006162
C1—N1 1.3377 (18) C24—N3 1.3478 (18)
C1—C2 1.387 (2) C24—C25 1.394 (2)
C1—C6 1.410 (2) C24—C29 1.400 (2)
C2—C3 1.343 (2) C25—C26 1.345 (2)
C2—H2A 0.9500 C25—H25 0.9500
C3—C4 1.396 (2) C26—C27 1.388 (2)
C3—H3A 0.9500 C26—H26 0.9500
C4—C5 1.376 (2) C27—C28 1.381 (2)
C4—H4 0.9500 C27—H27 0.9500
C5—C6 1.366 (2) C28—C29 1.372 (2)
C5—H5 0.9500 C28—H28 0.9500
C6—C7 1.429 (2) C29—C30 1.432 (2)
C7—C8 1.341 (2) C30—C31 1.343 (2)
C7—C9 1.510 (2) C30—C32 1.509 (2)
C8—N1 1.3820 (19) C31—N3 1.3830 (19)
C8—C17 1.440 (2) C31—C40 1.441 (2)
C9—C10 1.494 (2) C32—C33 1.490 (2)
C9—C11 1.530 (2) C32—C34 1.531 (2)
C9—H9 1.0000 C32—H32 1.0000
C10—N2 1.512 (2) C33—N4 1.509 (2)
C10—H10A 0.9900 C33—H33A 0.9900
C10—H10B 0.9900 C33—H33B 0.9900
C11—C16 1.381 (2) C34—C35 1.389 (2)
C11—C12 1.382 (2) C34—C39 1.391 (2)
C12—C13 1.394 (2) C35—C36 1.396 (2)
C12—H12 0.9500 C35—H35 0.9500
C13—C14 1.371 (2) C36—C37 1.383 (3)
C13—H13 0.9500 C36—H36 0.9500
C14—C15 1.380 (2) C37—C38 1.379 (3)
C14—H14 0.9500 C37—H37 0.9500
C15—C16 1.394 (2) C38—C39 1.393 (2)
C15—H15 0.9500 C38—H38 0.9500
C16—H16 0.9500 C39—H39 0.9500
C17—C18 1.384 (2) C40—C45 1.383 (2)
C17—C22 1.391 (2) C40—C41 1.395 (2)
C18—C19 1.356 (2) C41—C42 1.357 (2)
C18—H18 0.9500 C41—H41 0.9500
C19—C20 1.385 (2) C42—C43 1.385 (2)
C19—H19 0.9500 C42—H42 0.9500
C20—O3 1.3398 (17) C43—O6 1.3389 (17)
C20—C21 1.386 (2) C43—C44 1.389 (2)
C21—C22 1.351 (2) C44—C45 1.363 (2)
C21—H21 0.9500 C44—H44 0.9500
C22—H22 0.9500 C45—H45 0.9500
C23—O3 1.4240 (19) C46—O6 1.425 (2)
C23—H23A 0.9800 C46—H46A 0.9800
C23—H23B 0.9800 C46—H46B 0.9800
C23—H23C 0.9800 C46—H46C 0.9800
N1—H1 0.886 (19) N3—H3 0.875 (18)
N2—O1 1.1841 (19) N4—O5 1.186 (2)
N2—O2 1.1856 (19) N4—O4 1.193 (2)
N1—C1—C2 128.86 (14) N3—C24—C25 129.20 (14)
N1—C1—C6 106.46 (13) N3—C24—C29 105.99 (13)
C2—C1—C6 124.68 (13) C25—C24—C29 124.81 (14)
C3—C2—C1 116.96 (14) C26—C25—C24 116.94 (15)
C3—C2—H2A 121.5 C26—C25—H25 121.5
C1—C2—H2A 121.5 C24—C25—H25 121.5
C2—C3—C4 119.63 (14) C25—C26—C27 119.82 (15)
C2—C3—H3A 120.2 C25—C26—H26 120.1
C4—C3—H3A 120.2 C27—C26—H26 120.1
C5—C4—C3 123.24 (14) C28—C27—C26 122.88 (14)
C5—C4—H4 118.4 C28—C27—H27 118.6
C3—C4—H4 118.4 C26—C27—H27 118.6
C6—C5—C4 118.74 (14) C29—C28—C27 119.17 (15)
C6—C5—H5 120.6 C29—C28—H28 120.4
C4—C5—H5 120.6 C27—C28—H28 120.4
C5—C6—C1 116.72 (14) C28—C29—C24 116.38 (14)
C5—C6—C7 134.97 (14) C28—C29—C30 134.77 (14)
C1—C6—C7 108.31 (12) C24—C29—C30 108.84 (12)
C8—C7—C6 105.06 (13) C31—C30—C29 105.15 (13)
C8—C7—C9 122.53 (13) C31—C30—C32 122.19 (14)
C6—C7—C9 132.32 (13) C29—C30—C32 132.51 (13)
C7—C8—N1 110.65 (13) C30—C31—N3 110.11 (13)
C7—C8—C17 127.68 (14) C30—C31—C40 128.18 (14)
N1—C8—C17 121.66 (13) N3—C31—C40 121.70 (13)
C10—C9—C7 112.94 (13) C33—C32—C30 113.41 (13)
C10—C9—C11 109.64 (12) C33—C32—C34 108.23 (12)
C7—C9—C11 114.72 (12) C30—C32—C34 115.66 (13)
C10—C9—H9 106.3 C33—C32—H32 106.3
C7—C9—H9 106.3 C30—C32—H32 106.3
C11—C9—H9 106.3 C34—C32—H32 106.3
C9—C10—N2 112.11 (13) C32—C33—N4 113.00 (14)
C9—C10—H10A 109.2 C32—C33—H33A 109.0
N2—C10—H10A 109.2 N4—C33—H33A 109.0
C9—C10—H10B 109.2 C32—C33—H33B 109.0
N2—C10—H10B 109.2 N4—C33—H33B 109.0
H10A—C10—H10B 107.9 H33A—C33—H33B 107.8
C16—C11—C12 118.10 (14) C35—C34—C39 118.41 (14)
C16—C11—C9 122.57 (13) C35—C34—C32 122.49 (14)
C12—C11—C9 119.33 (14) C39—C34—C32 119.08 (14)
C11—C12—C13 121.32 (15) C34—C35—C36 120.23 (16)
C11—C12—H12 119.3 C34—C35—H35 119.9
C13—C12—H12 119.3 C36—C35—H35 119.9
C14—C13—C12 120.07 (15) C37—C36—C35 120.76 (16)
C14—C13—H13 120.0 C37—C36—H36 119.6
C12—C13—H13 120.0 C35—C36—H36 119.6
C13—C14—C15 119.29 (14) C38—C37—C36 119.40 (15)
C13—C14—H14 120.4 C38—C37—H37 120.3
C15—C14—H14 120.4 C36—C37—H37 120.3
C14—C15—C16 120.43 (15) C37—C38—C39 119.95 (16)
C14—C15—H15 119.8 C37—C38—H38 120.0
C16—C15—H15 119.8 C39—C38—H38 120.0
C11—C16—C15 120.79 (14) C34—C39—C38 121.22 (16)
C11—C16—H16 119.6 C34—C39—H39 119.4
C15—C16—H16 119.6 C38—C39—H39 119.4
C18—C17—C22 119.76 (13) C45—C40—C41 119.30 (14)
C18—C17—C8 120.44 (13) C45—C40—C31 120.40 (13)
C22—C17—C8 119.80 (13) C41—C40—C31 120.31 (13)
C19—C18—C17 120.71 (14) C42—C41—C40 120.70 (14)
C19—C18—H18 119.6 C42—C41—H41 119.7
C17—C18—H18 119.6 C40—C41—H41 119.7
C18—C19—C20 118.60 (14) C41—C42—C43 119.13 (14)
C18—C19—H19 120.7 C41—C42—H42 120.4
C20—C19—H19 120.7 C43—C42—H42 120.4
O3—C20—C19 123.68 (14) O6—C43—C42 114.42 (13)
O3—C20—C21 114.75 (13) O6—C43—C44 124.49 (14)
C19—C20—C21 121.55 (13) C42—C43—C44 121.09 (14)
C22—C21—C20 119.10 (14) C45—C44—C43 118.99 (14)
C22—C21—H21 120.4 C45—C44—H44 120.5
C20—C21—H21 120.4 C43—C44—H44 120.5
C21—C22—C17 120.25 (14) C44—C45—C40 120.77 (14)
C21—C22—H22 119.9 C44—C45—H45 119.6
C17—C22—H22 119.9 C40—C45—H45 119.6
O3—C23—H23A 109.5 O6—C46—H46A 109.5
O3—C23—H23B 109.5 O6—C46—H46B 109.5
H23A—C23—H23B 109.5 H46A—C46—H46B 109.5
O3—C23—H23C 109.5 O6—C46—H46C 109.5
H23A—C23—H23C 109.5 H46A—C46—H46C 109.5
H23B—C23—H23C 109.5 H46B—C46—H46C 109.5
C1—N1—C8 109.50 (12) C24—N3—C31 109.90 (12)
C1—N1—H1 120.6 (11) C24—N3—H3 125.5 (12)
C8—N1—H1 129.3 (11) C31—N3—H3 123.7 (12)
O1—N2—O2 122.88 (15) O5—N4—O4 123.94 (18)
O1—N2—C10 119.27 (14) O5—N4—C33 118.26 (17)
O2—N2—C10 117.80 (15) O4—N4—C33 117.78 (16)
C20—O3—C23 116.20 (12) C43—O6—C46 116.24 (13)
N1—C1—C2—C3 −178.82 (14) N3—C24—C25—C26 −179.75 (15)
C6—C1—C2—C3 2.2 (2) C29—C24—C25—C26 0.8 (2)
C1—C2—C3—C4 −1.0 (2) C24—C25—C26—C27 −0.8 (2)
C2—C3—C4—C5 −0.5 (2) C25—C26—C27—C28 0.3 (2)
C3—C4—C5—C6 1.0 (2) C26—C27—C28—C29 0.3 (2)
C4—C5—C6—C1 0.1 (2) C27—C28—C29—C24 −0.4 (2)
C4—C5—C6—C7 −179.51 (15) C27—C28—C29—C30 −179.21 (16)
N1—C1—C6—C5 179.10 (13) N3—C24—C29—C28 −179.75 (13)
C2—C1—C6—C5 −1.8 (2) C25—C24—C29—C28 −0.2 (2)
N1—C1—C6—C7 −1.20 (16) N3—C24—C29—C30 −0.62 (16)
C2—C1—C6—C7 177.94 (14) C25—C24—C29—C30 178.93 (14)
C5—C6—C7—C8 −179.37 (16) C28—C29—C30—C31 179.30 (17)
C1—C6—C7—C8 1.01 (16) C24—C29—C30—C31 0.40 (16)
C5—C6—C7—C9 −2.8 (3) C28—C29—C30—C32 −5.2 (3)
C1—C6—C7—C9 177.56 (14) C24—C29—C30—C32 175.88 (15)
C6—C7—C8—N1 −0.45 (16) C29—C30—C31—N3 −0.02 (16)
C9—C7—C8—N1 −177.42 (12) C32—C30—C31—N3 −176.09 (13)
C6—C7—C8—C17 178.90 (14) C29—C30—C31—C40 178.55 (14)
C9—C7—C8—C17 1.9 (2) C32—C30—C31—C40 2.5 (2)
C8—C7—C9—C10 133.17 (15) C31—C30—C32—C33 136.46 (16)
C6—C7—C9—C10 −42.9 (2) C29—C30—C32—C33 −38.4 (2)
C8—C7—C9—C11 −100.19 (17) C31—C30—C32—C34 −97.65 (17)
C6—C7—C9—C11 83.76 (19) C29—C30—C32—C34 87.50 (19)
C7—C9—C10—N2 −58.42 (17) C30—C32—C33—N4 −56.24 (19)
C11—C9—C10—N2 172.28 (13) C34—C32—C33—N4 174.02 (14)
C10—C9—C11—C16 83.64 (18) C33—C32—C34—C35 86.90 (18)
C7—C9—C11—C16 −44.7 (2) C30—C32—C34—C35 −41.6 (2)
C10—C9—C11—C12 −96.58 (17) C33—C32—C34—C39 −91.71 (17)
C7—C9—C11—C12 135.11 (15) C30—C32—C34—C39 139.81 (14)
C16—C11—C12—C13 −0.6 (2) C39—C34—C35—C36 1.4 (2)
C9—C11—C12—C13 179.65 (14) C32—C34—C35—C36 −177.20 (13)
C11—C12—C13—C14 −0.1 (2) C34—C35—C36—C37 0.1 (2)
C12—C13—C14—C15 0.6 (2) C35—C36—C37—C38 −1.7 (2)
C13—C14—C15—C16 −0.4 (2) C36—C37—C38—C39 1.6 (2)
C12—C11—C16—C15 0.7 (2) C35—C34—C39—C38 −1.4 (2)
C9—C11—C16—C15 −179.52 (14) C32—C34—C39—C38 177.22 (14)
C14—C15—C16—C11 −0.2 (2) C37—C38—C39—C34 −0.1 (2)
C7—C8—C17—C18 −114.00 (18) C30—C31—C40—C45 −121.49 (18)
N1—C8—C17—C18 65.3 (2) N3—C31—C40—C45 56.9 (2)
C7—C8—C17—C22 65.5 (2) C30—C31—C40—C41 58.8 (2)
N1—C8—C17—C22 −115.22 (16) N3—C31—C40—C41 −122.77 (16)
C22—C17—C18—C19 −0.1 (2) C45—C40—C41—C42 0.2 (2)
C8—C17—C18—C19 179.44 (14) C31—C40—C41—C42 179.86 (14)
C17—C18—C19—C20 −1.0 (2) C40—C41—C42—C43 1.4 (2)
C18—C19—C20—O3 −176.55 (14) C41—C42—C43—O6 177.38 (14)
C18—C19—C20—C21 1.9 (2) C41—C42—C43—C44 −2.2 (2)
O3—C20—C21—C22 176.83 (14) O6—C43—C44—C45 −178.21 (15)
C19—C20—C21—C22 −1.8 (2) C42—C43—C44—C45 1.3 (2)
C20—C21—C22—C17 0.7 (2) C43—C44—C45—C40 0.3 (2)
C18—C17—C22—C21 0.2 (2) C41—C40—C45—C44 −1.0 (2)
C8—C17—C22—C21 −179.29 (14) C31—C40—C45—C44 179.25 (15)
C2—C1—N1—C8 −178.16 (14) C25—C24—N3—C31 −178.91 (14)
C6—C1—N1—C8 0.93 (16) C29—C24—N3—C31 0.60 (16)
C7—C8—N1—C1 −0.30 (17) C30—C31—N3—C24 −0.37 (17)
C17—C8—N1—C1 −179.70 (13) C40—C31—N3—C24 −179.06 (13)
C9—C10—N2—O1 −41.3 (2) C32—C33—N4—O5 139.49 (17)
C9—C10—N2—O2 141.02 (15) C32—C33—N4—O4 −42.3 (2)
C19—C20—O3—C23 8.6 (2) C42—C43—O6—C46 −173.68 (15)
C21—C20—O3—C23 −169.94 (13) C44—C43—O6—C46 5.8 (2)