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. 2018 Feb 28;74(Pt 3):400–405. doi: 10.1107/S2056989018002955
O4—C4 1.332 (8) O36—H36 0.8200
O4—C21 1.411 (8) O36—C36 1.344 (7)
O4*—H4* 0.8200 O37—C37 1.438 (7)
O4*—C4* 1.417 (7) O37—C52 1.400 (7)
O5—C5 1.243 (7) O39—H39 0.8200
O5*—C1* 1.405 (7) O39—C39 1.429 (7)
O5*—C5* 1.435 (7) O41—H41 0.8200
O6—H6 0.8200 O41—C41 1.351 (7)
O6—C6 1.351 (7) O42—C42 1.243 (7)
O7—C1* 1.427 (7) O43—C43 1.190 (7)
O7—C7 1.441 (6) O44—H44 0.8200
O9—H9 0.8200 O44—C44 1.409 (7)
O9—C9 1.439 (7) O55—H55 0.8200
O11—H11 0.8200 O55—C55 1.440 (7)
O11—C11 1.347 (7) O56—C52 1.420 (7)
O12—C12 1.247 (7) O56—C56 1.434 (7)
O13—C13 1.198 (7) N54—H54A 0.8900
O14—H14 0.8200 N54—H54B 0.8900
O14—C14 1.394 (7) N54—H54C 0.8900
N3*—H3*A 0.8900 N54—C54 1.506 (8)
N3*—H3*B 0.8900 C31—H31 0.9300
N3*—H3*C 0.8900 C31—C32 1.382 (9)
N3*—C3* 1.495 (7) C31—C45 1.391 (8)
C1—H1 0.9300 C32—H32 0.9300
C1—C2 1.373 (9) C32—C33 1.372 (10)
C1—C15 1.403 (8) C33—H33 0.9300
C1*—H1* 0.9800 C33—C34 1.370 (10)
C1*—C2* 1.513 (9) C34—C46 1.408 (8)
C2—H2 0.9300 C35—C46 1.474 (8)
C2—C3 1.346 (10) C35—C48 1.461 (8)
C2*—H2*A 0.9700 C36—C48 1.373 (8)
C2*—H2*B 0.9700 C36—C50 1.427 (8)
C2*—C3* 1.494 (8) C37—H37 0.9800
C3—H3 0.9300 C37—C38 1.499 (8)
C3—C4 1.395 (9) C37—C50 1.496 (8)
C3*—H3* 0.9800 C38—H38A 0.9700
C3*—C4* 1.529 (8) C38—H38B 0.9700
C4—C16 1.420 (8) C38—C39 1.524 (8)
C4*—H4*A 0.9800 C39—C40 1.515 (8)
C4*—C5* 1.512 (8) C39—C43 1.533 (8)
C5—C16 1.476 (8) C40—H40A 0.9700
C5—C18 1.452 (8) C40—H40B 0.9700
C5*—H5* 0.9800 C40—C49 1.512 (8)
C5*—C6* 1.501 (8) C41—C47 1.393 (8)
C6—C18 1.390 (8) C41—C49 1.403 (8)
C6—C20 1.416 (8) C42—C45 1.460 (8)
C6*—H6*A 0.9600 C42—C47 1.445 (8)
C6*—H6*B 0.9600 C43—C44 1.482 (8)
C6*—H6*C 0.9600 C44—H44A 0.9700
C7—H7 0.9800 C44—H44B 0.9700
C7—C8 1.521 (7) C45—C46 1.405 (9)
C7—C20 1.508 (7) C47—C48 1.412 (8)
C8—H8A 0.9700 C49—C50 1.361 (8)
C8—H8B 0.9700 C51—H51A 0.9600
C8—C9 1.519 (8) C51—H51B 0.9600
C9—C10 1.510 (8) C51—H51C 0.9600
C9—C13 1.512 (8) C52—H52 0.9800
C10—H10A 0.9700 C52—C53 1.499 (9)
C10—H10B 0.9700 C53—H53A 0.9700
C10—C19 1.485 (8) C53—H53B 0.9700
C11—C17 1.375 (8) C53—C54 1.499 (9)
C11—C19 1.412 (8) C54—H54 0.9800
C12—C15 1.464 (8) C54—C55 1.518 (8)
C12—C17 1.448 (8) C55—H55A 0.9800
C13—C14 1.472 (9) C55—C56 1.493 (8)
C14—H14A 0.9700 C56—H56 0.9800
C14—H14B 0.9700 C56—C57 1.501 (8)
C15—C16 1.404 (8) C57—H57A 0.9600
C17—C18 1.426 (8) C57—H57B 0.9600
C19—C20 1.377 (8) C57—H57C 0.9600
C21—H21A 0.9600 O61—N61 1.221 (7)
C21—H21B 0.9600 O62—N61 1.228 (7)
C21—H21C 0.9600 O63—N61 1.237 (7)
O34—C34 1.361 (8) O64—N62 1.212 (8)
O34—C51 1.414 (9) O65—N62 1.200 (9)
O35—C35 1.231 (7) O66—N62 1.223 (8)
C4—O4—C21 119.3 (5) C39—O39—H39 109.5
C4*—O4*—H4* 109.5 C41—O41—H41 109.5
C1*—O5*—C5* 114.8 (4) C44—O44—H44 109.5
C6—O6—H6 109.5 C55—O55—H55 109.5
C1*—O7—C7 112.8 (4) C52—O56—C56 112.0 (4)
C9—O9—H9 109.5 H54A—N54—H54B 109.5
C11—O11—H11 109.5 H54A—N54—H54C 109.5
C14—O14—H14 109.5 H54B—N54—H54C 109.5
H3*A—N3*—H3*B 109.5 C54—N54—H54A 109.5
H3*A—N3*—H3*C 109.5 C54—N54—H54B 109.5
H3*B—N3*—H3*C 109.5 C54—N54—H54C 109.5
C3*—N3*—H3*A 109.5 C32—C31—H31 120.4
C3*—N3*—H3*B 109.5 C32—C31—C45 119.3 (7)
C3*—N3*—H3*C 109.5 C45—C31—H31 120.4
C2—C1—H1 121.4 C31—C32—H32 119.7
C2—C1—C15 117.2 (7) C33—C32—C31 120.6 (6)
C15—C1—H1 121.4 C33—C32—H32 119.7
O5*—C1*—O7 112.7 (4) C32—C33—H33 119.7
O5*—C1*—H1* 108.3 C34—C33—C32 120.5 (7)
O5*—C1*—C2* 111.2 (5) C34—C33—H33 119.7
O7—C1*—H1* 108.3 O34—C34—C33 123.0 (6)
O7—C1*—C2* 108.0 (5) O34—C34—C46 116.0 (6)
C2*—C1*—H1* 108.3 C33—C34—C46 121.0 (7)
C1—C2—H2 118.4 O35—C35—C46 122.1 (6)
C3—C2—C1 123.2 (7) O35—C35—C48 119.1 (6)
C3—C2—H2 118.4 C48—C35—C46 118.7 (5)
C1*—C2*—H2*A 109.2 O36—C36—C48 122.1 (5)
C1*—C2*—H2*B 109.2 O36—C36—C50 116.8 (5)
H2*A—C2*—H2*B 107.9 C48—C36—C50 121.1 (5)
C3*—C2*—C1* 112.2 (5) O37—C37—H37 108.0
C3*—C2*—H2*A 109.2 O37—C37—C38 112.6 (4)
C3*—C2*—H2*B 109.2 O37—C37—C50 106.9 (4)
C2—C3—H3 119.6 C38—C37—H37 108.0
C2—C3—C4 120.9 (6) C50—C37—H37 108.0
C4—C3—H3 119.6 C50—C37—C38 113.2 (5)
N3*—C3*—H3* 108.3 C37—C38—H38A 108.8
N3*—C3*—C4* 110.0 (5) C37—C38—H38B 108.8
C2*—C3*—N3* 111.5 (5) C37—C38—C39 114.0 (5)
C2*—C3*—H3* 108.3 H38A—C38—H38B 107.7
C2*—C3*—C4* 110.3 (5) C39—C38—H38A 108.8
C4*—C3*—H3* 108.3 C39—C38—H38B 108.8
O4—C4—C3 123.2 (6) O39—C39—C38 113.3 (5)
O4—C4—C16 118.2 (6) O39—C39—C40 110.9 (5)
C3—C4—C16 118.6 (6) O39—C39—C43 104.0 (4)
O4*—C4*—C3* 110.8 (5) C38—C39—C43 108.7 (5)
O4*—C4*—H4*A 110.1 C40—C39—C38 110.2 (5)
O4*—C4*—C5* 108.7 (5) C40—C39—C43 109.5 (5)
C3*—C4*—H4*A 110.1 C39—C40—H40A 108.7
C5*—C4*—C3* 107.1 (5) C39—C40—H40B 108.7
C5*—C4*—H4*A 110.1 H40A—C40—H40B 107.6
O5—C5—C16 122.0 (5) C49—C40—C39 114.3 (5)
O5—C5—C18 119.1 (5) C49—C40—H40A 108.7
C18—C5—C16 118.8 (5) C49—C40—H40B 108.7
O5*—C5*—C4* 110.6 (5) O41—C41—C47 121.9 (5)
O5*—C5*—H5* 108.4 O41—C41—C49 117.4 (5)
O5*—C5*—C6* 107.1 (5) C47—C41—C49 120.7 (5)
C4*—C5*—H5* 108.4 O42—C42—C45 119.9 (5)
C6*—C5*—C4* 113.8 (5) O42—C42—C47 121.2 (6)
C6*—C5*—H5* 108.4 C47—C42—C45 118.8 (5)
O6—C6—C18 122.1 (5) O43—C43—C39 121.3 (5)
O6—C6—C20 116.4 (5) O43—C43—C44 121.2 (6)
C18—C6—C20 121.5 (5) C44—C43—C39 117.5 (5)
C5*—C6*—H6*A 109.5 O44—C44—C43 108.9 (5)
C5*—C6*—H6*B 109.5 O44—C44—H44A 109.9
C5*—C6*—H6*C 109.5 O44—C44—H44B 109.9
H6*A—C6*—H6*B 109.5 C43—C44—H44A 109.9
H6*A—C6*—H6*C 109.5 C43—C44—H44B 109.9
H6*B—C6*—H6*C 109.5 H44A—C44—H44B 108.3
O7—C7—H7 108.7 C31—C45—C42 117.5 (6)
O7—C7—C8 111.6 (4) C31—C45—C46 121.1 (6)
O7—C7—C20 107.1 (4) C46—C45—C42 121.5 (5)
C8—C7—H7 108.7 C34—C46—C35 123.2 (6)
C20—C7—H7 108.7 C45—C46—C34 117.4 (6)
C20—C7—C8 111.9 (5) C45—C46—C35 119.4 (6)
C7—C8—H8A 108.9 C41—C47—C42 120.1 (5)
C7—C8—H8B 108.9 C41—C47—C48 119.3 (5)
H8A—C8—H8B 107.7 C48—C47—C42 120.6 (5)
C9—C8—C7 113.5 (5) C36—C48—C35 120.0 (5)
C9—C8—H8A 108.9 C36—C48—C47 119.4 (5)
C9—C8—H8B 108.9 C47—C48—C35 120.7 (5)
O9—C9—C8 111.2 (5) C41—C49—C40 117.9 (5)
O9—C9—C10 110.3 (5) C50—C49—C40 121.8 (5)
O9—C9—C13 104.3 (4) C50—C49—C41 120.3 (5)
C10—C9—C8 109.0 (4) C36—C50—C37 118.2 (5)
C10—C9—C13 111.7 (5) C49—C50—C36 119.2 (5)
C13—C9—C8 110.2 (5) C49—C50—C37 122.6 (5)
C9—C10—H10A 108.8 O34—C51—H51A 109.5
C9—C10—H10B 108.8 O34—C51—H51B 109.5
H10A—C10—H10B 107.7 O34—C51—H51C 109.5
C19—C10—C9 114.0 (5) H51A—C51—H51B 109.5
C19—C10—H10A 108.8 H51A—C51—H51C 109.5
C19—C10—H10B 108.8 H51B—C51—H51C 109.5
O11—C11—C17 121.9 (5) O37—C52—O56 111.6 (5)
O11—C11—C19 116.3 (5) O37—C52—H52 107.8
C17—C11—C19 121.8 (5) O37—C52—C53 109.0 (5)
O12—C12—C15 119.7 (5) O56—C52—H52 107.8
O12—C12—C17 120.1 (5) O56—C52—C53 112.7 (5)
C17—C12—C15 120.2 (5) C53—C52—H52 107.8
O13—C13—C9 121.1 (5) C52—C53—H53A 109.1
O13—C13—C14 121.0 (6) C52—C53—H53B 109.1
C14—C13—C9 117.9 (5) H53A—C53—H53B 107.8
O14—C14—C13 115.3 (6) C54—C53—C52 112.6 (5)
O14—C14—H14A 108.5 C54—C53—H53A 109.1
O14—C14—H14B 108.5 C54—C53—H53B 109.1
C13—C14—H14A 108.5 N54—C54—H54 108.6
C13—C14—H14B 108.5 N54—C54—C55 109.6 (5)
H14A—C14—H14B 107.5 C53—C54—N54 110.3 (5)
C1—C15—C12 117.6 (6) C53—C54—H54 108.6
C1—C15—C16 121.5 (6) C53—C54—C55 111.1 (5)
C16—C15—C12 120.8 (5) C55—C54—H54 108.6
C4—C16—C5 122.1 (6) O55—C55—C54 108.8 (5)
C15—C16—C4 118.4 (6) O55—C55—H55A 109.7
C15—C16—C5 119.5 (5) O55—C55—C56 111.6 (5)
C11—C17—C12 120.8 (5) C54—C55—H55A 109.7
C11—C17—C18 120.6 (5) C56—C55—C54 107.4 (5)
C18—C17—C12 118.5 (5) C56—C55—H55A 109.7
C6—C18—C5 121.0 (5) O56—C56—C55 108.3 (5)
C6—C18—C17 117.2 (5) O56—C56—H56 108.9
C17—C18—C5 121.8 (5) O56—C56—C57 109.0 (5)
C11—C19—C10 118.6 (5) C55—C56—H56 108.9
C20—C19—C10 123.4 (5) C55—C56—C57 112.9 (5)
C20—C19—C11 117.9 (5) C57—C56—H56 108.9
C6—C20—C7 118.2 (5) C56—C57—H57A 109.5
C19—C20—C6 120.7 (5) C56—C57—H57B 109.5
C19—C20—C7 121.1 (5) C56—C57—H57C 109.5
O4—C21—H21A 109.5 H57A—C57—H57B 109.5
O4—C21—H21B 109.5 H57A—C57—H57C 109.5
O4—C21—H21C 109.5 H57B—C57—H57C 109.5
H21A—C21—H21B 109.5 O61—N61—O62 122.5 (7)
H21A—C21—H21C 109.5 O61—N61—O63 119.6 (7)
H21B—C21—H21C 109.5 O62—N61—O63 117.8 (7)
C34—O34—C51 118.6 (6) O64—N62—O66 117.4 (8)
C36—O36—H36 109.5 O65—N62—O64 120.8 (9)
C52—O37—C37 114.0 (5) O65—N62—O66 121.8 (9)