Skip to main content
. 2016 Apr 5;72(Pt 5):612–615. doi: 10.1107/S2056989016004916
S7—C6 1.763 (4) O52—C53 1.416 (5)
S7—C8 1.775 (4) C15—H15A 0.9900
S37—C38 1.761 (4) C15—H15B 0.9900
S37—C36 1.769 (4) C1—C6 1.388 (5)
O3—C27 1.258 (4) C1—C2 1.398 (5)
O4—C27 1.276 (4) C9—C8 1.401 (5)
O5—C54 1.252 (4) C24—C25 1.499 (5)
O1—C24 1.221 (4) C54—C55 1.504 (5)
O2—C24 1.309 (5) C33—C34 1.380 (5)
O2—H2O 0.8400 C33—C32 1.393 (5)
O22—C3 1.369 (4) C19—H19A 0.9800
O22—C23 1.429 (4) C19—H19B 0.9800
O7—C57 1.227 (4) C19—H19C 0.9800
O6—C54 1.277 (4) C3—C4 1.389 (5)
N48—C50 1.491 (4) C3—C2 1.397 (5)
N48—C49 1.494 (4) C26—C25 1.343 (5)
N48—C47 1.504 (4) C26—H26 0.9500
N48—H48N 1.0000 C6—C5 1.409 (5)
N18—C20 1.487 (4) C55—C56 1.346 (5)
N18—C19 1.496 (4) C55—H55 0.9500
N18—C17 1.504 (4) C57—C56 1.490 (5)
N18—H18N 1.0000 C39—C38 1.401 (5)
O8—C57 1.293 (5) C39—C44 1.402 (5)
O8—H8O 0.8400 C31—C32 1.393 (5)
N10—C1 1.425 (4) C8—C11 1.382 (5)
N10—C9 1.426 (4) C4—C5 1.372 (5)
N10—C15 1.463 (4) C4—H4 0.9500
C16—C21 1.520 (5) C34—C35 1.392 (5)
C16—C17 1.527 (4) C34—H34 0.9500
C16—C15 1.544 (4) C5—H5 0.9500
C16—H16 1.0000 C38—C41 1.383 (5)
C20—H20A 0.9800 C13—C12 1.383 (6)
C20—H20B 0.9800 C13—H13 0.9500
C20—H20C 0.9800 C2—H2 0.9500
C27—C26 1.494 (5) C25—H25 0.9500
C17—H17A 0.9900 C51—H51A 0.9800
C17—H17B 0.9900 C51—H51B 0.9800
N40—C31 1.406 (4) C51—H51C 0.9800
N40—C39 1.426 (4) C56—H56 0.9500
N40—C45 1.453 (4) C32—H32 0.9500
C36—C35 1.396 (5) C23—H23A 0.9800
C36—C31 1.406 (5) C23—H23B 0.9800
C46—C47 1.519 (4) C23—H23C 0.9800
C46—C51 1.525 (5) C49—H49A 0.9800
C46—C45 1.543 (5) C49—H49B 0.9800
C46—H46 1.0000 C49—H49C 0.9800
C45—H45A 0.9900 C35—H35 0.9500
C45—H45B 0.9900 C12—C11 1.387 (6)
C47—H47A 0.9900 C12—H12 0.9500
C47—H47B 0.9900 C11—H11 0.9500
C50—H50A 0.9800 C42—C43 1.379 (8)
C50—H50B 0.9800 C42—C41 1.388 (7)
C50—H50C 0.9800 C42—H42 0.9500
C14—C9 1.391 (5) C43—C44 1.399 (6)
C14—C13 1.401 (5) C43—H43 0.9500
C14—H14 0.9500 C44—H44 0.9500
C21—H21A 0.9800 C41—H41 0.9500
C21—H21B 0.9800 C53—H53A 0.9800
C21—H21C 0.9800 C53—H53B 0.9800
O52—C33 1.369 (4) C53—H53C 0.9800
C6—S7—C8 97.88 (16) N18—C19—H19A 109.5
C38—S37—C36 97.47 (17) N18—C19—H19B 109.5
C24—O2—H2O 109.5 H19A—C19—H19B 109.5
C3—O22—C23 117.5 (2) N18—C19—H19C 109.5
C50—N48—C49 109.7 (3) H19A—C19—H19C 109.5
C50—N48—C47 110.5 (3) H19B—C19—H19C 109.5
C49—N48—C47 112.8 (2) O22—C3—C4 116.6 (3)
C50—N48—H48N 107.9 O22—C3—C2 123.5 (3)
C49—N48—H48N 107.9 C4—C3—C2 119.9 (3)
C47—N48—H48N 107.9 C25—C26—C27 130.8 (3)
C20—N18—C19 110.9 (3) C25—C26—H26 114.6
C20—N18—C17 109.6 (3) C27—C26—H26 114.6
C19—N18—C17 112.0 (2) C1—C6—C5 119.5 (3)
C20—N18—H18N 108.1 C1—C6—S7 119.1 (3)
C19—N18—H18N 108.1 C5—C6—S7 121.2 (3)
C17—N18—H18N 108.1 C56—C55—C54 130.1 (4)
C57—O8—H8O 109.5 C56—C55—H55 114.9
C1—N10—C9 117.4 (3) C54—C55—H55 114.9
C1—N10—C15 119.4 (3) O7—C57—O8 122.2 (3)
C9—N10—C15 118.0 (3) O7—C57—C56 117.5 (4)
C21—C16—C17 114.1 (3) O8—C57—C56 120.2 (3)
C21—C16—C15 111.4 (3) C38—C39—C44 119.1 (3)
C17—C16—C15 106.0 (2) C38—C39—N40 119.1 (3)
C21—C16—H16 108.4 C44—C39—N40 121.7 (4)
C17—C16—H16 108.4 C32—C31—N40 121.7 (3)
C15—C16—H16 108.4 C32—C31—C36 118.7 (3)
N18—C20—H20A 109.5 N40—C31—C36 119.5 (3)
N18—C20—H20B 109.5 C11—C8—C9 120.9 (3)
H20A—C20—H20B 109.5 C11—C8—S7 120.6 (3)
N18—C20—H20C 109.5 C9—C8—S7 118.5 (3)
H20A—C20—H20C 109.5 C5—C4—C3 120.0 (3)
H20B—C20—H20C 109.5 C5—C4—H4 120.0
O3—C27—O4 123.0 (3) C3—C4—H4 120.0
O3—C27—C26 116.2 (3) C33—C34—C35 119.1 (3)
O4—C27—C26 120.8 (3) C33—C34—H34 120.5
N18—C17—C16 114.6 (3) C35—C34—H34 120.5
N18—C17—H17A 108.6 C4—C5—C6 120.7 (3)
C16—C17—H17A 108.6 C4—C5—H5 119.7
N18—C17—H17B 108.6 C6—C5—H5 119.7
C16—C17—H17B 108.6 C41—C38—C39 120.2 (4)
H17A—C17—H17B 107.6 C41—C38—S37 121.3 (3)
C31—N40—C39 117.2 (3) C39—C38—S37 118.5 (2)
C31—N40—C45 121.6 (3) C12—C13—C14 120.7 (4)
C39—N40—C45 118.9 (3) C12—C13—H13 119.7
C35—C36—C31 120.1 (3) C14—C13—H13 119.7
C35—C36—S37 121.7 (3) C3—C2—C1 120.2 (3)
C31—C36—S37 118.1 (2) C3—C2—H2 119.9
C47—C46—C51 112.9 (3) C1—C2—H2 119.9
C47—C46—C45 108.6 (3) C26—C25—C24 130.5 (3)
C51—C46—C45 110.1 (3) C26—C25—H25 114.8
C47—C46—H46 108.4 C24—C25—H25 114.8
C51—C46—H46 108.4 C46—C51—H51A 109.5
C45—C46—H46 108.4 C46—C51—H51B 109.5
N40—C45—C46 110.0 (3) H51A—C51—H51B 109.5
N40—C45—H45A 109.7 C46—C51—H51C 109.5
C46—C45—H45A 109.7 H51A—C51—H51C 109.5
N40—C45—H45B 109.7 H51B—C51—H51C 109.5
C46—C45—H45B 109.7 C55—C56—C57 130.5 (4)
H45A—C45—H45B 108.2 C55—C56—H56 114.7
N48—C47—C46 113.8 (3) C57—C56—H56 114.7
N48—C47—H47A 108.8 C33—C32—C31 120.4 (3)
C46—C47—H47A 108.8 C33—C32—H32 119.8
N48—C47—H47B 108.8 C31—C32—H32 119.8
C46—C47—H47B 108.8 O22—C23—H23A 109.5
H47A—C47—H47B 107.7 O22—C23—H23B 109.5
N48—C50—H50A 109.5 H23A—C23—H23B 109.5
N48—C50—H50B 109.5 O22—C23—H23C 109.5
H50A—C50—H50B 109.5 H23A—C23—H23C 109.5
N48—C50—H50C 109.5 H23B—C23—H23C 109.5
H50A—C50—H50C 109.5 N48—C49—H49A 109.5
H50B—C50—H50C 109.5 N48—C49—H49B 109.5
C9—C14—C13 119.6 (3) H49A—C49—H49B 109.5
C9—C14—H14 120.2 N48—C49—H49C 109.5
C13—C14—H14 120.2 H49A—C49—H49C 109.5
C16—C21—H21A 109.5 H49B—C49—H49C 109.5
C16—C21—H21B 109.5 C34—C35—C36 120.6 (3)
H21A—C21—H21B 109.5 C34—C35—H35 119.7
C16—C21—H21C 109.5 C36—C35—H35 119.7
H21A—C21—H21C 109.5 C13—C12—C11 119.7 (3)
H21B—C21—H21C 109.5 C13—C12—H12 120.1
C33—O52—C53 114.9 (3) C11—C12—H12 120.1
N10—C15—C16 111.9 (3) C8—C11—C12 120.0 (4)
N10—C15—H15A 109.2 C8—C11—H11 120.0
C16—C15—H15A 109.2 C12—C11—H11 120.0
N10—C15—H15B 109.2 C43—C42—C41 119.6 (4)
C16—C15—H15B 109.2 C43—C42—H42 120.2
H15A—C15—H15B 107.9 C41—C42—H42 120.2
C6—C1—C2 119.6 (3) C42—C43—C44 120.7 (4)
C6—C1—N10 118.6 (3) C42—C43—H43 119.7
C2—C1—N10 121.9 (3) C44—C43—H43 119.7
C14—C9—C8 119.1 (3) C43—C44—C39 119.6 (4)
C14—C9—N10 122.3 (3) C43—C44—H44 120.2
C8—C9—N10 118.6 (3) C39—C44—H44 120.2
O1—C24—O2 121.8 (3) C38—C41—C42 120.7 (4)
O1—C24—C25 118.3 (3) C38—C41—H41 119.7
O2—C24—C25 119.9 (3) C42—C41—H41 119.7
O5—C54—O6 123.5 (3) O52—C53—H53A 109.5
O5—C54—C55 115.8 (3) O52—C53—H53B 109.5
O6—C54—C55 120.6 (3) H53A—C53—H53B 109.5
O52—C33—C34 124.6 (3) O52—C53—H53C 109.5
O52—C33—C32 114.3 (3) H53A—C53—H53C 109.5
C34—C33—C32 121.1 (3) H53B—C53—H53C 109.5