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. 2012 May 19;68(Pt 6):o1781. doi: 10.1107/S1600536812017795
N1—C11 1.449 (5) C26—C27 1.515 (5)
N1—C17 1.456 (5) C26—H26 0.9800
N1—C15 1.456 (5) C27—C28 1.530 (5)
N2—C1 1.315 (5) C27—H27A 0.9700
N2—C9 1.448 (5) C27—H27B 0.9700
N2—H2' 0.846 (19) C28—C29 1.520 (6)
O1—C1 1.239 (5) C28—H28 0.9800
C1—C2 1.482 (5) C29—C30 1.511 (7)
C2—C7 1.367 (5) C29—H29A 0.9700
C2—C3 1.394 (5) C29—H29B 0.9700
C3—C4 1.363 (6) C30—C31 1.528 (7)
C3—H3 0.9300 C30—H30A 0.9700
C4—C5 1.385 (6) C30—H30B 0.9700
C4—H4 0.9300 C31—C32 1.510 (6)
C5—C6 1.361 (5) C31—H31A 0.9700
C5—C8 1.493 (6) C31—H31B 0.9700
C6—C7 1.365 (5) C32—C33 1.528 (6)
C6—H6 0.9300 C32—H32 0.9800
C7—H7 0.9300 C33—H33A 0.9700
C8—H8A 0.9600 C33—H33B 0.9700
C8—H8B 0.9600 C34—H34A 0.9600
C8—H8C 0.9600 C34—H34B 0.9600
C9—C10 1.508 (5) C34—H34C 0.9600
C9—C16 1.523 (5) N5—C45 1.447 (5)
C9—H9 0.9800 N5—C51 1.459 (5)
C10—C11 1.537 (6) N5—C49 1.469 (5)
C10—H10A 0.9700 N6—C35 1.319 (5)
C10—H10B 0.9700 N6—C43 1.456 (5)
C11—C12 1.525 (6) N6—H6' 0.864 (19)
C11—H11 0.9800 O3—C35 1.243 (5)
C12—C13 1.518 (6) C35—C36 1.492 (5)
C12—H12A 0.9700 C36—C41 1.374 (5)
C12—H12B 0.9700 C36—C37 1.381 (6)
C13—C14 1.503 (6) C37—C38 1.370 (5)
C13—H13A 0.9700 C37—H37 0.9300
C13—H13B 0.9700 C38—C39 1.364 (6)
C14—C15 1.545 (6) C38—H38 0.9300
C14—H14A 0.9700 C39—C40 1.381 (6)
C14—H14B 0.9700 C39—C42 1.498 (6)
C15—C16 1.530 (5) C40—C41 1.377 (6)
C15—H15 0.9800 C40—H40 0.9300
C16—H16A 0.9700 C41—H41 0.9300
C16—H16B 0.9700 C42—H42A 0.9600
C17—H17A 0.9600 C42—H42B 0.9600
C17—H17B 0.9600 C42—H42C 0.9600
C17—H17C 0.9600 C43—C50 1.506 (6)
N3—C34 1.446 (5) C43—C44 1.518 (6)
N3—C32 1.461 (5) C43—H43 0.9800
N3—C28 1.472 (5) C44—C45 1.526 (6)
N4—C18 1.327 (5) C44—H44A 0.9700
N4—C26 1.447 (5) C44—H44B 0.9700
N4—H4' 0.859 (19) C45—C46 1.534 (6)
O2—C18 1.218 (5) C45—H45 0.9800
C18—C19 1.491 (5) C46—C47 1.520 (7)
C19—C20 1.375 (5) C46—H46A 0.9700
C19—C24 1.382 (5) C46—H46B 0.9700
C20—C21 1.360 (5) C47—C48 1.487 (7)
C20—H20 0.9300 C47—H47A 0.9700
C21—C22 1.362 (5) C47—H47B 0.9700
C21—H21 0.9300 C48—C49 1.521 (6)
C22—C23 1.375 (6) C48—H48A 0.9700
C22—C25 1.504 (6) C48—H48B 0.9700
C23—C24 1.364 (6) C49—C50 1.529 (5)
C23—H23 0.9300 C49—H49 0.9800
C24—H24 0.9300 C50—H50A 0.9700
C25—H25A 0.9600 C50—H50B 0.9700
C25—H25B 0.9600 C51—H51A 0.9600
C25—H25C 0.9600 C51—H51B 0.9600
C26—C33 1.512 (5) C51—H51C 0.9600
C11—N1—C17 114.0 (3) H27A—C27—H27B 107.9
C11—N1—C15 109.3 (3) N3—C28—C29 112.5 (3)
C17—N1—C15 113.2 (3) N3—C28—C27 108.0 (3)
C1—N2—C9 123.8 (3) C29—C28—C27 112.2 (4)
C1—N2—H2' 122 (3) N3—C28—H28 108.0
C9—N2—H2' 114 (3) C29—C28—H28 108.0
O1—C1—N2 121.8 (4) C27—C28—H28 108.0
O1—C1—C2 121.1 (3) C30—C29—C28 112.2 (4)
N2—C1—C2 117.1 (4) C30—C29—H29A 109.2
C7—C2—C3 116.9 (4) C28—C29—H29A 109.2
C7—C2—C1 124.1 (3) C30—C29—H29B 109.2
C3—C2—C1 119.0 (4) C28—C29—H29B 109.2
C4—C3—C2 120.5 (4) H29A—C29—H29B 107.9
C4—C3—H3 119.8 C29—C30—C31 110.9 (4)
C2—C3—H3 119.8 C29—C30—H30A 109.5
C3—C4—C5 122.5 (4) C31—C30—H30A 109.5
C3—C4—H4 118.8 C29—C30—H30B 109.5
C5—C4—H4 118.8 C31—C30—H30B 109.5
C6—C5—C4 115.9 (4) H30A—C30—H30B 108.1
C6—C5—C8 121.9 (4) C32—C31—C30 110.8 (4)
C4—C5—C8 122.1 (4) C32—C31—H31A 109.5
C5—C6—C7 122.6 (4) C30—C31—H31A 109.5
C5—C6—H6 118.7 C32—C31—H31B 109.5
C7—C6—H6 118.7 C30—C31—H31B 109.5
C6—C7—C2 121.6 (3) H31A—C31—H31B 108.1
C6—C7—H7 119.2 N3—C32—C31 113.1 (4)
C2—C7—H7 119.2 N3—C32—C33 108.2 (3)
C5—C8—H8A 109.5 C31—C32—C33 112.8 (4)
C5—C8—H8B 109.5 N3—C32—H32 107.5
H8A—C8—H8B 109.5 C31—C32—H32 107.5
C5—C8—H8C 109.5 C33—C32—H32 107.5
H8A—C8—H8C 109.5 C26—C33—C32 112.6 (3)
H8B—C8—H8C 109.5 C26—C33—H33A 109.1
N2—C9—C10 112.2 (3) C32—C33—H33A 109.1
N2—C9—C16 109.6 (3) C26—C33—H33B 109.1
C10—C9—C16 110.1 (3) C32—C33—H33B 109.1
N2—C9—H9 108.2 H33A—C33—H33B 107.8
C10—C9—H9 108.2 N3—C34—H34A 109.5
C16—C9—H9 108.2 N3—C34—H34B 109.5
C9—C10—C11 112.5 (3) H34A—C34—H34B 109.5
C9—C10—H10A 109.1 N3—C34—H34C 109.5
C11—C10—H10A 109.1 H34A—C34—H34C 109.5
C9—C10—H10B 109.1 H34B—C34—H34C 109.5
C11—C10—H10B 109.1 C45—N5—C51 113.5 (3)
H10A—C10—H10B 107.8 C45—N5—C49 109.6 (3)
N1—C11—C12 113.2 (3) C51—N5—C49 113.3 (4)
N1—C11—C10 108.4 (3) C35—N6—C43 123.3 (3)
C12—C11—C10 111.7 (4) C35—N6—H6' 122 (3)
N1—C11—H11 107.8 C43—N6—H6' 115 (3)
C12—C11—H11 107.8 O3—C35—N6 122.5 (4)
C10—C11—H11 107.8 O3—C35—C36 120.2 (4)
C13—C12—C11 111.2 (3) N6—C35—C36 117.3 (4)
C13—C12—H12A 109.4 C41—C36—C37 118.3 (4)
C11—C12—H12A 109.4 C41—C36—C35 118.7 (4)
C13—C12—H12B 109.4 C37—C36—C35 123.1 (4)
C11—C12—H12B 109.4 C38—C37—C36 120.1 (4)
H12A—C12—H12B 108.0 C38—C37—H37 119.9
C14—C13—C12 110.5 (4) C36—C37—H37 119.9
C14—C13—H13A 109.6 C39—C38—C37 122.6 (4)
C12—C13—H13A 109.6 C39—C38—H38 118.7
C14—C13—H13B 109.6 C37—C38—H38 118.7
C12—C13—H13B 109.6 C38—C39—C40 116.8 (4)
H13A—C13—H13B 108.1 C38—C39—C42 121.9 (5)
C13—C14—C15 112.0 (3) C40—C39—C42 121.3 (5)
C13—C14—H14A 109.2 C41—C40—C39 121.7 (4)
C15—C14—H14A 109.2 C41—C40—H40 119.1
C13—C14—H14B 109.2 C39—C40—H40 119.1
C15—C14—H14B 109.2 C36—C41—C40 120.5 (4)
H14A—C14—H14B 107.9 C36—C41—H41 119.8
N1—C15—C16 108.9 (3) C40—C41—H41 119.8
N1—C15—C14 112.5 (3) C39—C42—H42A 109.5
C16—C15—C14 111.6 (4) C39—C42—H42B 109.5
N1—C15—H15 107.9 H42A—C42—H42B 109.5
C16—C15—H15 107.9 C39—C42—H42C 109.5
C14—C15—H15 107.9 H42A—C42—H42C 109.5
C9—C16—C15 111.9 (3) H42B—C42—H42C 109.5
C9—C16—H16A 109.2 N6—C43—C50 110.8 (3)
C15—C16—H16A 109.2 N6—C43—C44 111.3 (3)
C9—C16—H16B 109.2 C50—C43—C44 110.7 (4)
C15—C16—H16B 109.2 N6—C43—H43 108.0
H16A—C16—H16B 107.9 C50—C43—H43 108.0
N1—C17—H17A 109.5 C44—C43—H43 108.0
N1—C17—H17B 109.5 C43—C44—C45 112.9 (3)
H17A—C17—H17B 109.5 C43—C44—H44A 109.0
N1—C17—H17C 109.5 C45—C44—H44A 109.0
H17A—C17—H17C 109.5 C43—C44—H44B 109.0
H17B—C17—H17C 109.5 C45—C44—H44B 109.0
C34—N3—C32 114.1 (4) H44A—C44—H44B 107.8
C34—N3—C28 113.0 (3) N5—C45—C44 108.1 (3)
C32—N3—C28 108.9 (3) N5—C45—C46 112.2 (4)
C18—N4—C26 123.4 (3) C44—C45—C46 112.1 (3)
C18—N4—H4' 119 (3) N5—C45—H45 108.1
C26—N4—H4' 117 (3) C44—C45—H45 108.1
O2—C18—N4 121.8 (4) C46—C45—H45 108.1
O2—C18—C19 121.2 (3) C47—C46—C45 111.6 (3)
N4—C18—C19 117.0 (4) C47—C46—H46A 109.3
C20—C19—C24 117.3 (3) C45—C46—H46A 109.3
C20—C19—C18 124.0 (3) C47—C46—H46B 109.3
C24—C19—C18 118.7 (4) C45—C46—H46B 109.3
C21—C20—C19 121.1 (3) H46A—C46—H46B 108.0
C21—C20—H20 119.4 C48—C47—C46 112.1 (4)
C19—C20—H20 119.4 C48—C47—H47A 109.2
C20—C21—C22 122.2 (4) C46—C47—H47A 109.2
C20—C21—H21 118.9 C48—C47—H47B 109.2
C22—C21—H21 118.9 C46—C47—H47B 109.2
C21—C22—C23 116.7 (4) H47A—C47—H47B 107.9
C21—C22—C25 121.8 (4) C47—C48—C49 111.6 (4)
C23—C22—C25 121.6 (4) C47—C48—H48A 109.3
C24—C23—C22 122.1 (4) C49—C48—H48A 109.3
C24—C23—H23 118.9 C47—C48—H48B 109.3
C22—C23—H23 118.9 C49—C48—H48B 109.3
C23—C24—C19 120.5 (4) H48A—C48—H48B 108.0
C23—C24—H24 119.8 N5—C49—C48 112.5 (3)
C19—C24—H24 119.8 N5—C49—C50 108.6 (3)
C22—C25—H25A 109.5 C48—C49—C50 112.5 (3)
C22—C25—H25B 109.5 N5—C49—H49 107.7
H25A—C25—H25B 109.5 C48—C49—H49 107.7
C22—C25—H25C 109.5 C50—C49—H49 107.7
H25A—C25—H25C 109.5 C43—C50—C49 112.2 (3)
H25B—C25—H25C 109.5 C43—C50—H50A 109.2
N4—C26—C33 111.5 (3) C49—C50—H50A 109.2
N4—C26—C27 110.5 (3) C43—C50—H50B 109.2
C33—C26—C27 109.6 (3) C49—C50—H50B 109.2
N4—C26—H26 108.4 H50A—C50—H50B 107.9
C33—C26—H26 108.4 N5—C51—H51A 109.5
C27—C26—H26 108.4 N5—C51—H51B 109.5
C26—C27—C28 112.4 (3) H51A—C51—H51B 109.5
C26—C27—H27A 109.1 N5—C51—H51C 109.5
C28—C27—H27A 109.1 H51A—C51—H51C 109.5
C26—C27—H27B 109.1 H51B—C51—H51C 109.5
C28—C27—H27B 109.1