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. 2015 Jan 14;71(Pt 2):o109–o110. doi: 10.1107/S205698901500033X
S1—C15 1.765 (4) S2—C37 1.775 (3)
S1—C12 1.776 (4) S2—C34 1.779 (3)
O1—C5 1.363 (4) O3—C27 1.362 (4)
O1—C8 1.430 (5) O3—C30 1.424 (5)
O2—C21 1.210 (5) O4—C43 1.207 (5)
N1—C1 1.252 (4) N2—C23 1.260 (4)
N1—C9 1.417 (4) N2—C31 1.429 (4)
C1—C2 1.459 (5) C23—C24 1.464 (5)
C1—H1 0.9300 C23—H23 0.9300
C2—C7 1.391 (5) C24—C29 1.378 (5)
C2—C3 1.392 (5) C24—C25 1.389 (5)
C3—C4 1.369 (5) C25—C26 1.391 (5)
C3—H3 0.9300 C25—H25 0.9300
C4—C5 1.386 (5) C26—C27 1.385 (5)
C4—H4 0.9300 C26—H26 0.9300
C5—C6 1.381 (5) C27—C28 1.372 (5)
C6—C7 1.380 (5) C28—C29 1.376 (5)
C6—H6 0.9300 C28—H28 0.9300
C7—H7 0.9300 C29—H29 0.9300
C8—H8A 0.9600 C30—H30A 0.9600
C8—H8B 0.9600 C30—H30B 0.9600
C8—H8C 0.9600 C30—H30C 0.9600
C9—C10 1.385 (5) C31—C36 1.388 (5)
C9—C14 1.391 (5) C31—C32 1.391 (5)
C10—C11 1.381 (5) C32—C33 1.382 (5)
C10—H10 0.9300 C32—H32 0.9300
C11—C12 1.381 (5) C33—C34 1.382 (5)
C11—H11 0.9300 C33—H33 0.9300
C12—C13 1.386 (5) C34—C35 1.387 (5)
C13—C14 1.374 (5) C35—C36 1.382 (5)
C13—H13 0.9300 C35—H35 0.9300
C14—H14 0.9300 C36—H36 0.9300
C15—C20 1.389 (5) C37—C42 1.382 (5)
C15—C16 1.389 (5) C37—C38 1.385 (5)
C16—C17 1.379 (5) C38—C39 1.370 (5)
C16—H16 0.9300 C38—H38 0.9300
C17—C18 1.387 (5) C39—C40 1.383 (5)
C17—H17 0.9300 C39—H39 0.9300
C18—C19 1.387 (5) C40—C41 1.386 (5)
C18—C21 1.486 (5) C40—C43 1.491 (5)
C19—C20 1.374 (5) C41—C42 1.384 (5)
C19—H19 0.9300 C41—H41 0.9300
C20—H20 0.9300 C42—H42 0.9300
C21—C22 1.498 (6) C43—C44 1.485 (6)
C22—H22A 0.9600 C44—H44A 0.9600
C22—H22B 0.9600 C44—H44B 0.9600
C22—H22C 0.9600 C44—H44C 0.9600
C15—S1—C12 105.80 (17) C37—S2—C34 105.96 (16)
C5—O1—C8 118.5 (3) C27—O3—C30 118.7 (3)
C1—N1—C9 121.9 (3) C23—N2—C31 119.6 (3)
N1—C1—C2 122.5 (3) N2—C23—C24 123.6 (4)
N1—C1—H1 118.8 N2—C23—H23 118.2
C2—C1—H1 118.8 C24—C23—H23 118.2
C7—C2—C3 118.1 (4) C29—C24—C25 118.2 (3)
C7—C2—C1 120.8 (3) C29—C24—C23 119.2 (4)
C3—C2—C1 121.1 (3) C25—C24—C23 122.6 (4)
C4—C3—C2 120.6 (4) C24—C25—C26 120.9 (4)
C4—C3—H3 119.7 C24—C25—H25 119.5
C2—C3—H3 119.7 C26—C25—H25 119.5
C3—C4—C5 120.5 (4) C27—C26—C25 119.4 (4)
C3—C4—H4 119.7 C27—C26—H26 120.3
C5—C4—H4 119.7 C25—C26—H26 120.3
O1—C5—C6 124.7 (4) O3—C27—C28 114.8 (4)
O1—C5—C4 115.4 (3) O3—C27—C26 125.4 (4)
C6—C5—C4 119.9 (3) C28—C27—C26 119.8 (4)
C7—C6—C5 119.2 (4) C27—C28—C29 120.3 (4)
C7—C6—H6 120.4 C27—C28—H28 119.9
C5—C6—H6 120.4 C29—C28—H28 119.9
C6—C7—C2 121.6 (4) C28—C29—C24 121.4 (4)
C6—C7—H7 119.2 C28—C29—H29 119.3
C2—C7—H7 119.2 C24—C29—H29 119.3
O1—C8—H8A 109.5 O3—C30—H30A 109.5
O1—C8—H8B 109.5 O3—C30—H30B 109.5
H8A—C8—H8B 109.5 H30A—C30—H30B 109.5
O1—C8—H8C 109.5 O3—C30—H30C 109.5
H8A—C8—H8C 109.5 H30A—C30—H30C 109.5
H8B—C8—H8C 109.5 H30B—C30—H30C 109.5
C10—C9—C14 118.5 (3) C36—C31—C32 118.3 (3)
C10—C9—N1 115.5 (3) C36—C31—N2 125.3 (3)
C14—C9—N1 126.0 (3) C32—C31—N2 116.4 (3)
C11—C10—C9 120.8 (3) C33—C32—C31 121.1 (3)
C11—C10—H10 119.6 C33—C32—H32 119.5
C9—C10—H10 119.6 C31—C32—H32 119.5
C12—C11—C10 120.3 (3) C34—C33—C32 120.0 (3)
C12—C11—H11 119.8 C34—C33—H33 120.0
C10—C11—H11 119.8 C32—C33—H33 120.0
C11—C12—C13 119.2 (3) C33—C34—C35 119.6 (3)
C11—C12—S1 118.3 (3) C33—C34—S2 125.6 (3)
C13—C12—S1 122.2 (3) C35—C34—S2 114.7 (3)
C14—C13—C12 120.4 (3) C36—C35—C34 120.0 (4)
C14—C13—H13 119.8 C36—C35—H35 120.0
C12—C13—H13 119.8 C34—C35—H35 120.0
C13—C14—C9 120.7 (3) C35—C36—C31 120.9 (3)
C13—C14—H14 119.6 C35—C36—H36 119.5
C9—C14—H14 119.6 C31—C36—H36 119.5
C20—C15—C16 119.3 (3) C42—C37—C38 119.2 (3)
C20—C15—S1 115.1 (3) C42—C37—S2 117.6 (3)
C16—C15—S1 125.5 (3) C38—C37—S2 122.8 (3)
C17—C16—C15 119.7 (3) C39—C38—C37 120.1 (3)
C17—C16—H16 120.2 C39—C38—H38 120.0
C15—C16—H16 120.2 C37—C38—H38 120.0
C16—C17—C18 121.8 (3) C38—C39—C40 121.7 (3)
C16—C17—H17 119.1 C38—C39—H39 119.2
C18—C17—H17 119.1 C40—C39—H39 119.2
C17—C18—C19 117.5 (3) C39—C40—C41 117.9 (3)
C17—C18—C21 120.0 (4) C39—C40—C43 123.4 (3)
C19—C18—C21 122.5 (3) C41—C40—C43 118.7 (3)
C20—C19—C18 121.8 (3) C42—C41—C40 121.0 (3)
C20—C19—H19 119.1 C42—C41—H41 119.5
C18—C19—H19 119.1 C40—C41—H41 119.5
C19—C20—C15 119.9 (4) C37—C42—C41 120.1 (3)
C19—C20—H20 120.1 C37—C42—H42 119.9
C15—C20—H20 120.1 C41—C42—H42 119.9
O2—C21—C18 120.4 (4) O4—C43—C44 120.1 (4)
O2—C21—C22 120.1 (4) O4—C43—C40 120.3 (4)
C18—C21—C22 119.5 (4) C44—C43—C40 119.6 (4)
C21—C22—H22A 109.5 C43—C44—H44A 109.5
C21—C22—H22B 109.5 C43—C44—H44B 109.5
H22A—C22—H22B 109.5 H44A—C44—H44B 109.5
C21—C22—H22C 109.5 C43—C44—H44C 109.5
H22A—C22—H22C 109.5 H44A—C44—H44C 109.5
H22B—C22—H22C 109.5 H44B—C44—H44C 109.5
C9—N1—C1—C2 179.7 (3) C31—N2—C23—C24 −177.4 (3)
N1—C1—C2—C7 179.5 (4) N2—C23—C24—C29 162.3 (4)
N1—C1—C2—C3 0.6 (6) N2—C23—C24—C25 −15.8 (6)
C7—C2—C3—C4 −1.2 (6) C29—C24—C25—C26 −1.2 (6)
C1—C2—C3—C4 177.8 (3) C23—C24—C25—C26 176.9 (4)
C2—C3—C4—C5 −0.8 (5) C24—C25—C26—C27 0.3 (6)
C8—O1—C5—C6 −1.3 (5) C30—O3—C27—C28 −175.9 (4)
C8—O1—C5—C4 177.8 (4) C30—O3—C27—C26 3.3 (6)
C3—C4—C5—O1 −177.2 (3) C25—C26—C27—O3 −178.3 (3)
C3—C4—C5—C6 2.0 (6) C25—C26—C27—C28 0.8 (6)
O1—C5—C6—C7 178.0 (4) O3—C27—C28—C29 178.3 (4)
C4—C5—C6—C7 −1.2 (6) C26—C27—C28—C29 −0.9 (6)
C5—C6—C7—C2 −0.9 (6) C27—C28—C29—C24 0.0 (6)
C3—C2—C7—C6 2.0 (6) C25—C24—C29—C28 1.1 (6)
C1—C2—C7—C6 −177.0 (4) C23—C24—C29—C28 −177.1 (4)
C1—N1—C9—C10 −179.3 (4) C23—N2—C31—C36 22.6 (5)
C1—N1—C9—C14 0.0 (5) C23—N2—C31—C32 −159.0 (4)
C14—C9—C10—C11 0.4 (5) C36—C31—C32—C33 −2.3 (5)
N1—C9—C10—C11 179.7 (3) N2—C31—C32—C33 179.2 (3)
C9—C10—C11—C12 0.1 (5) C31—C32—C33—C34 0.1 (5)
C10—C11—C12—C13 −0.4 (5) C32—C33—C34—C35 1.8 (5)
C10—C11—C12—S1 173.4 (3) C32—C33—C34—S2 179.4 (3)
C15—S1—C12—C11 121.4 (3) C37—S2—C34—C33 5.3 (4)
C15—S1—C12—C13 −65.0 (3) C37—S2—C34—C35 −176.9 (3)
C11—C12—C13—C14 0.2 (5) C33—C34—C35—C36 −1.5 (5)
S1—C12—C13—C14 −173.3 (3) S2—C34—C35—C36 −179.4 (3)
C12—C13—C14—C9 0.3 (6) C34—C35—C36—C31 −0.7 (5)
C10—C9—C14—C13 −0.6 (5) C32—C31—C36—C35 2.6 (5)
N1—C9—C14—C13 −179.8 (3) N2—C31—C36—C35 −179.0 (3)
C12—S1—C15—C20 174.3 (3) C34—S2—C37—C42 −122.2 (3)
C12—S1—C15—C16 −6.2 (4) C34—S2—C37—C38 64.7 (3)
C20—C15—C16—C17 −0.7 (5) C42—C37—C38—C39 −1.0 (5)
S1—C15—C16—C17 179.9 (3) S2—C37—C38—C39 172.0 (3)
C15—C16—C17—C18 −0.5 (6) C37—C38—C39—C40 0.5 (6)
C16—C17—C18—C19 1.4 (5) C38—C39—C40—C41 0.6 (6)
C16—C17—C18—C21 −179.2 (4) C38—C39—C40—C43 −178.5 (4)
C17—C18—C19—C20 −1.1 (6) C39—C40—C41—C42 −1.1 (5)
C21—C18—C19—C20 179.5 (4) C43—C40—C41—C42 178.0 (3)
C18—C19—C20—C15 −0.1 (6) C38—C37—C42—C41 0.4 (5)
C16—C15—C20—C19 1.0 (5) S2—C37—C42—C41 −173.0 (3)
S1—C15—C20—C19 −179.5 (3) C40—C41—C42—C37 0.7 (5)
C17—C18—C21—O2 −9.5 (6) C39—C40—C43—O4 −172.4 (4)
C19—C18—C21—O2 169.9 (4) C41—C40—C43—O4 8.5 (6)
C17—C18—C21—C22 170.0 (4) C39—C40—C43—C44 7.1 (6)
C19—C18—C21—C22 −10.6 (6) C41—C40—C43—C44 −172.0 (4)