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. 2012 Mar 24;68(Pt 4):o1157–o1158. doi: 10.1107/S1600536812011798
O1—C20 1.376 (3) C20—C21 1.387 (3)
O1—C23 1.431 (3) C21—C22 1.378 (3)
O2—C43 1.370 (3) C21—H21 0.9500
O2—C46 1.427 (3) C22—H22 0.9500
N1—C15 1.148 (3) C23—H23A 0.9800
N2—C12 1.364 (3) C23—H23B 0.9800
N2—H1 0.879 (9) C23—H23C 0.9800
N2—H2 0.887 (10) C24—C37 1.396 (3)
N3—C16 1.153 (3) C24—C33 1.408 (3)
N4—C38 1.153 (3) C24—C25 1.511 (3)
N5—C35 1.351 (3) C25—C26 1.518 (3)
N5—H3 0.884 (10) C25—H25A 0.9900
N5—H4 0.881 (10) C25—H25B 0.9900
N6—C39 1.152 (3) C26—C27 1.503 (3)
C1—C14 1.388 (3) C26—H26A 0.9900
C1—C10 1.405 (3) C26—H26B 0.9900
C1—C2 1.522 (3) C27—C28 1.388 (3)
C2—C3 1.521 (3) C27—C32 1.406 (3)
C2—H2A 0.9900 C28—C29 1.382 (3)
C2—H2B 0.9900 C28—H28 0.9500
C3—C4 1.499 (3) C29—C30 1.378 (3)
C3—H3A 0.9900 C29—H29 0.9500
C3—H3B 0.9900 C30—C31 1.387 (3)
C4—C5 1.381 (3) C30—H30 0.9500
C4—C9 1.416 (3) C31—C32 1.399 (3)
C5—C6 1.398 (3) C31—H31 0.9500
C5—H5 0.9500 C32—C33 1.487 (3)
C6—C7 1.383 (3) C33—C34 1.407 (3)
C6—H6 0.9500 C34—C35 1.419 (3)
C7—C8 1.384 (3) C34—C38 1.443 (3)
C7—H7 0.9500 C35—C36 1.410 (3)
C8—C9 1.399 (3) C36—C37 1.410 (3)
C8—H8 0.9500 C36—C39 1.426 (3)
C9—C10 1.474 (3) C37—C40 1.499 (3)
C10—C11 1.421 (3) C40—C45 1.383 (3)
C11—C12 1.407 (3) C40—C41 1.401 (3)
C11—C15 1.440 (3) C41—C42 1.380 (3)
C12—C13 1.410 (3) C41—H41 0.9500
C13—C14 1.417 (3) C42—C43 1.389 (3)
C13—C16 1.429 (3) C42—H42 0.9500
C14—C17 1.486 (3) C43—C44 1.381 (3)
C17—C18 1.386 (3) C44—C45 1.391 (3)
C17—C22 1.404 (3) C44—H44 0.9500
C18—C19 1.391 (3) C45—H45 0.9500
C18—H18 0.9500 C46—H46A 0.9800
C19—C20 1.387 (3) C46—H46B 0.9800
C19—H19 0.9500 C46—H46C 0.9800
C20—O1—C23 116.44 (18) H23A—C23—H23B 109.5
C43—O2—C46 117.81 (17) O1—C23—H23C 109.5
C12—N2—H1 116.5 (15) H23A—C23—H23C 109.5
C12—N2—H2 119.4 (18) H23B—C23—H23C 109.5
H1—N2—H2 123 (2) C37—C24—C33 119.9 (2)
C35—N5—H3 121.0 (18) C37—C24—C25 122.62 (19)
C35—N5—H4 122.4 (17) C33—C24—C25 117.50 (19)
H3—N5—H4 116 (2) C24—C25—C26 109.51 (19)
C14—C1—C10 120.3 (2) C24—C25—H25A 109.8
C14—C1—C2 121.95 (19) C26—C25—H25A 109.8
C10—C1—C2 117.62 (19) C24—C25—H25B 109.8
C3—C2—C1 109.93 (18) C26—C25—H25B 109.8
C3—C2—H2A 109.7 H25A—C25—H25B 108.2
C1—C2—H2A 109.7 C27—C26—C25 108.80 (17)
C3—C2—H2B 109.7 C27—C26—H26A 109.9
C1—C2—H2B 109.7 C25—C26—H26A 109.9
H2A—C2—H2B 108.2 C27—C26—H26B 109.9
C4—C3—C2 110.02 (18) C25—C26—H26B 109.9
C4—C3—H3A 109.7 H26A—C26—H26B 108.3
C2—C3—H3A 109.7 C28—C27—C32 119.2 (2)
C4—C3—H3B 109.7 C28—C27—C26 122.0 (2)
C2—C3—H3B 109.7 C32—C27—C26 118.74 (19)
H3A—C3—H3B 108.2 C29—C28—C27 121.1 (2)
C5—C4—C9 119.7 (2) C29—C28—H28 119.5
C5—C4—C3 122.7 (2) C27—C28—H28 119.5
C9—C4—C3 117.7 (2) C30—C29—C28 119.9 (2)
C4—C5—C6 120.8 (2) C30—C29—H29 120.1
C4—C5—H5 119.6 C28—C29—H29 120.1
C6—C5—H5 119.6 C29—C30—C31 120.1 (2)
C7—C6—C5 119.4 (2) C29—C30—H30 120.0
C7—C6—H6 120.3 C31—C30—H30 120.0
C5—C6—H6 120.3 C30—C31—C32 120.6 (2)
C6—C7—C8 120.6 (2) C30—C31—H31 119.7
C6—C7—H7 119.7 C32—C31—H31 119.7
C8—C7—H7 119.7 C31—C32—C27 118.9 (2)
C7—C8—C9 120.5 (2) C31—C32—C33 122.7 (2)
C7—C8—H8 119.7 C27—C32—C33 118.35 (19)
C9—C8—H8 119.7 C24—C33—C34 119.70 (19)
C8—C9—C4 118.7 (2) C24—C33—C32 117.69 (19)
C8—C9—C10 123.2 (2) C34—C33—C32 122.59 (19)
C4—C9—C10 118.07 (19) C33—C34—C35 121.59 (19)
C1—C10—C11 119.1 (2) C33—C34—C38 123.69 (19)
C1—C10—C9 118.7 (2) C35—C34—C38 114.69 (19)
C11—C10—C9 122.21 (19) N5—C35—C36 121.38 (19)
C12—C11—C10 121.5 (2) N5—C35—C34 121.51 (19)
C12—C11—C15 116.2 (2) C36—C35—C34 117.11 (19)
C10—C11—C15 122.23 (19) C35—C36—C37 121.83 (19)
N2—C12—C13 121.0 (2) C35—C36—C39 117.39 (19)
N2—C12—C11 121.7 (2) C37—C36—C39 120.71 (19)
C13—C12—C11 117.3 (2) C24—C37—C36 119.81 (19)
C12—C13—C14 121.6 (2) C24—C37—C40 122.10 (19)
C12—C13—C16 117.7 (2) C36—C37—C40 118.09 (18)
C14—C13—C16 120.6 (2) N4—C38—C34 173.6 (2)
C1—C14—C13 119.5 (2) N6—C39—C36 175.8 (2)
C1—C14—C17 122.6 (2) C45—C40—C41 117.9 (2)
C13—C14—C17 117.90 (19) C45—C40—C37 121.21 (18)
N1—C15—C11 175.0 (2) C41—C40—C37 120.86 (19)
N3—C16—C13 176.7 (2) C42—C41—C40 120.6 (2)
C18—C17—C22 117.8 (2) C42—C41—H41 119.7
C18—C17—C14 120.3 (2) C40—C41—H41 119.7
C22—C17—C14 121.90 (19) C41—C42—C43 120.3 (2)
C17—C18—C19 121.9 (2) C41—C42—H42 119.8
C17—C18—H18 119.1 C43—C42—H42 119.8
C19—C18—H18 119.1 O2—C43—C44 124.35 (19)
C20—C19—C18 119.0 (2) O2—C43—C42 115.62 (19)
C20—C19—H19 120.5 C44—C43—C42 120.0 (2)
C18—C19—H19 120.5 C43—C44—C45 119.1 (2)
O1—C20—C19 123.6 (2) C43—C44—H44 120.5
O1—C20—C21 116.1 (2) C45—C44—H44 120.5
C19—C20—C21 120.2 (2) C40—C45—C44 122.0 (2)
C22—C21—C20 120.1 (2) C40—C45—H45 119.0
C22—C21—H21 119.9 C44—C45—H45 119.0
C20—C21—H21 119.9 O2—C46—H46A 109.5
C21—C22—C17 121.0 (2) O2—C46—H46B 109.5
C21—C22—H22 119.5 H46A—C46—H46B 109.5
C17—C22—H22 119.5 O2—C46—H46C 109.5
O1—C23—H23A 109.5 H46A—C46—H46C 109.5
O1—C23—H23B 109.5 H46B—C46—H46C 109.5
C14—C1—C2—C3 142.7 (2) C37—C24—C25—C26 −137.3 (2)
C10—C1—C2—C3 −33.8 (3) C33—C24—C25—C26 42.0 (3)
C1—C2—C3—C4 57.0 (2) C24—C25—C26—C27 −59.1 (2)
C2—C3—C4—C5 139.7 (2) C25—C26—C27—C28 −141.3 (2)
C2—C3—C4—C9 −38.9 (3) C25—C26—C27—C32 35.7 (3)
C9—C4—C5—C6 1.5 (3) C32—C27—C28—C29 −3.9 (3)
C3—C4—C5—C6 −177.0 (2) C26—C27—C28—C29 173.1 (2)
C4—C5—C6—C7 2.9 (3) C27—C28—C29—C30 −0.8 (3)
C5—C6—C7—C8 −4.0 (3) C28—C29—C30—C31 3.9 (3)
C6—C7—C8—C9 0.6 (3) C29—C30—C31—C32 −2.2 (3)
C7—C8—C9—C4 3.9 (3) C30—C31—C32—C27 −2.5 (3)
C7—C8—C9—C10 −177.96 (19) C30—C31—C32—C33 178.4 (2)
C5—C4—C9—C8 −4.9 (3) C28—C27—C32—C31 5.5 (3)
C3—C4—C9—C8 173.76 (19) C26—C27—C32—C31 −171.6 (2)
C5—C4—C9—C10 176.82 (19) C28—C27—C32—C33 −175.32 (19)
C3—C4—C9—C10 −4.5 (3) C26—C27—C32—C33 7.6 (3)
C14—C1—C10—C11 −7.3 (3) C37—C24—C33—C34 2.6 (3)
C2—C1—C10—C11 169.22 (19) C25—C24—C33—C34 −176.74 (18)
C14—C1—C10—C9 173.81 (19) C37—C24—C33—C32 −179.21 (18)
C2—C1—C10—C9 −9.7 (3) C25—C24—C33—C32 1.5 (3)
C8—C9—C10—C1 −147.5 (2) C31—C32—C33—C24 151.2 (2)
C4—C9—C10—C1 30.7 (3) C27—C32—C33—C24 −27.9 (3)
C8—C9—C10—C11 33.7 (3) C31—C32—C33—C34 −30.6 (3)
C4—C9—C10—C11 −148.1 (2) C27—C32—C33—C34 150.2 (2)
C1—C10—C11—C12 5.4 (3) C24—C33—C34—C35 −0.9 (3)
C9—C10—C11—C12 −175.76 (19) C32—C33—C34—C35 −179.01 (19)
C1—C10—C11—C15 −171.03 (18) C24—C33—C34—C38 176.9 (2)
C9—C10—C11—C15 7.8 (3) C32—C33—C34—C38 −1.2 (3)
C10—C11—C12—N2 −178.0 (2) C33—C34—C35—N5 177.97 (19)
C15—C11—C12—N2 −1.4 (3) C38—C34—C35—N5 0.0 (3)
C10—C11—C12—C13 1.6 (3) C33—C34—C35—C36 −1.9 (3)
C15—C11—C12—C13 178.25 (18) C38—C34—C35—C36 −179.84 (19)
N2—C12—C13—C14 172.7 (2) N5—C35—C36—C37 −176.77 (19)
C11—C12—C13—C14 −6.9 (3) C34—C35—C36—C37 3.1 (3)
N2—C12—C13—C16 −9.5 (3) N5—C35—C36—C39 0.3 (3)
C11—C12—C13—C16 170.85 (19) C34—C35—C36—C39 −179.80 (18)
C10—C1—C14—C13 2.2 (3) C33—C24—C37—C36 −1.4 (3)
C2—C1—C14—C13 −174.18 (19) C25—C24—C37—C36 177.87 (19)
C10—C1—C14—C17 −178.03 (18) C33—C24—C37—C40 178.31 (18)
C2—C1—C14—C17 5.6 (3) C25—C24—C37—C40 −2.4 (3)
C12—C13—C14—C1 5.1 (3) C35—C36—C37—C24 −1.5 (3)
C16—C13—C14—C1 −172.57 (19) C39—C36—C37—C24 −178.50 (19)
C12—C13—C14—C17 −174.65 (18) C35—C36—C37—C40 178.76 (18)
C16—C13—C14—C17 7.6 (3) C39—C36—C37—C40 1.7 (3)
C1—C14—C17—C18 −129.0 (2) C24—C37—C40—C45 −108.3 (2)
C13—C14—C17—C18 50.8 (3) C36—C37—C40—C45 71.4 (3)
C1—C14—C17—C22 51.8 (3) C24—C37—C40—C41 73.3 (3)
C13—C14—C17—C22 −128.4 (2) C36—C37—C40—C41 −107.0 (2)
C22—C17—C18—C19 1.5 (3) C45—C40—C41—C42 −0.5 (3)
C14—C17—C18—C19 −177.7 (2) C37—C40—C41—C42 177.9 (2)
C17—C18—C19—C20 −0.7 (3) C40—C41—C42—C43 0.2 (4)
C23—O1—C20—C19 −4.4 (3) C46—O2—C43—C44 −2.8 (3)
C23—O1—C20—C21 175.8 (2) C46—O2—C43—C42 176.1 (2)
C18—C19—C20—O1 179.52 (19) C41—C42—C43—O2 −177.9 (2)
C18—C19—C20—C21 −0.7 (3) C41—C42—C43—C44 1.0 (4)
O1—C20—C21—C22 −178.95 (18) O2—C43—C44—C45 177.0 (2)
C19—C20—C21—C22 1.2 (3) C42—C43—C44—C45 −1.8 (3)
C20—C21—C22—C17 −0.4 (3) C41—C40—C45—C44 −0.3 (3)
C18—C17—C22—C21 −1.0 (3) C37—C40—C45—C44 −178.8 (2)
C14—C17—C22—C21 178.30 (19) C43—C44—C45—C40 1.5 (3)