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. 2020 Sep 25;76(Pt 10):1675–1678. doi: 10.1107/S2056989020012931
O5—C19 1.239 (3) C49—C50 1.517 (5)
O4—C14 1.235 (3) C31—H31 0.9500
O6—C34 1.239 (3) C31—C30 1.374 (5)
N3—C19 1.343 (3) C17—H17A 0.9900
N3—C15 1.466 (3) C17—H17B 0.9900
N3—C18 1.486 (3) C17—C16 1.530 (4)
N2—H2 0.8800 C43—H43 0.9500
N2—C14 1.328 (3) C43—C44 1.388 (5)
N2—C6 1.449 (4) C26—H26A 0.9800
O7—C39 1.228 (4) C26—H26B 0.9800
O3—C5 1.232 (3) C26—H26C 0.9800
O9—C51 1.330 (4) C35—H35A 0.9900
O9—C52 1.452 (4) C35—H35B 0.9900
N1—H1 0.8800 C35—C36 1.521 (5)
N1—C5 1.329 (4) C9—H9 0.9500
N1—C3 1.461 (4) C9—C10 1.369 (5)
N5—H5 0.8800 C30—H30 0.9500
N5—C39 1.341 (4) C30—C29 1.371 (5)
N5—C40 1.450 (4) C36—H36A 0.9900
N4—C34 1.355 (3) C36—H36B 0.9900
N4—C38 1.459 (4) C36—C37 1.526 (5)
N4—C35 1.486 (4) C44—H44 0.9500
O2A—C1A 1.449 (14) C44—C45 1.371 (5)
O2A—C2A 1.314 (15) C16—H16A 0.9900
O10—C51 1.203 (4) C16—H16B 0.9900
C19—C20 1.501 (4) C29—H29 0.9500
O8—C48 1.225 (4) C33—H33A 0.9800
N6—H6 0.8800 C33—H33B 0.9800
N6—C48 1.338 (4) C33—H33C 0.9800
N6—C49 1.452 (4) C37—H37A 0.9900
C20—C21 1.397 (4) C37—H37B 0.9900
C20—C25 1.401 (4) C50—H50A 0.9800
C14—C15 1.524 (4) C50—H50B 0.9800
C22—H22 0.9500 C50—H50C 0.9800
C22—C21 1.375 (4) C13—H13 0.9500
C22—C23 1.387 (4) C13—C12 1.409 (5)
C21—H21 0.9500 C3—H3A 1.0000
C39—C38 1.513 (5) C3—H3B 1.0000
C34—C32 1.498 (4) C3—C4A 1.688 (8)
C25—C24 1.404 (4) C3—C2B 1.704 (13)
C25—C27 1.510 (4) C3—C4B 1.389 (7)
C15—H15 1.0000 C3—C2A 1.388 (7)
C15—C16 1.529 (4) C45—H45 0.9500
C23—H23 0.9500 C45—C46 1.373 (6)
C23—C24 1.388 (4) C47—H47 0.9500
C32—C27 1.402 (4) C47—C46 1.384 (6)
C32—C31 1.396 (4) C52—H52A 0.9800
C5—C6 1.540 (4) C52—H52B 0.9800
C42—C41 1.509 (5) C52—H52C 0.9800
C42—C43 1.379 (4) C11—H11 0.9500
C42—C47 1.377 (5) C11—C10 1.372 (6)
C8—C7 1.513 (4) C11—C12 1.363 (6)
C8—C9 1.389 (4) C10—H10 0.9500
C8—C13 1.363 (5) C12—H12 0.9500
C18—H18A 0.9900 C46—H46 0.9500
C18—H18B 0.9900 O1B—C2B 1.218 (10)
C18—C17 1.526 (4) C1A—H1AA 0.9800
C24—C26 1.517 (4) C1A—H1AB 0.9800
C6—H6A 1.0000 C1A—H1AC 0.9800
C6—C7 1.537 (4) C4A—H4AA 1.05 (7)
C28—C27 1.403 (4) C4A—H4AB 0.81 (8)
C28—C29 1.395 (5) C4A—H4AC 1.08 (8)
C28—C33 1.517 (4) C2B—O2B 1.301 (17)
C38—H38 1.0000 O11—H11A 0.8705
C38—C37 1.537 (4) O11—H11B 0.8699
C7—H7A 0.99 (4) C4B—H4BA 0.9800
C7—H7B 0.96 (3) C4B—H4BB 0.9800
C40—H40 1.0000 C4B—H4BC 0.9800
C40—C48 1.519 (4) C2A—O1A 1.205 (8)
C40—C41 1.525 (4) O2B—C1B 1.419 (13)
C51—C49 1.518 (5) C1B—H1BA 0.9800
C41—H41A 0.9900 C1B—H1BB 0.9800
C41—H41B 0.9900 C1B—H1BC 0.9800
C49—H49 1.0000
C19—N3—C15 119.8 (2) C16—C17—H17B 111.2
C19—N3—C18 127.6 (2) C42—C43—H43 119.4
C15—N3—C18 111.8 (2) C42—C43—C44 121.1 (3)
C14—N2—H2 116.9 C44—C43—H43 119.4
C14—N2—C6 126.3 (2) C24—C26—H26A 109.5
C6—N2—H2 116.9 C24—C26—H26B 109.5
C51—O9—C52 114.9 (3) C24—C26—H26C 109.5
C5—N1—H1 119.5 H26A—C26—H26B 109.5
C5—N1—C3 121.0 (2) H26A—C26—H26C 109.5
C3—N1—H1 119.5 H26B—C26—H26C 109.5
C39—N5—H5 119.1 N4—C35—H35A 111.2
C39—N5—C40 121.9 (2) N4—C35—H35B 111.2
C40—N5—H5 119.1 N4—C35—C36 102.8 (3)
C34—N4—C38 120.9 (2) H35A—C35—H35B 109.1
C34—N4—C35 127.2 (3) C36—C35—H35A 111.2
C38—N4—C35 112.0 (2) C36—C35—H35B 111.2
C2A—O2A—C1A 114.1 (14) C8—C9—H9 119.3
O5—C19—N3 120.5 (2) C10—C9—C8 121.4 (4)
O5—C19—C20 120.8 (2) C10—C9—H9 119.3
N3—C19—C20 118.5 (2) C31—C30—H30 119.9
C48—N6—H6 119.3 C29—C30—C31 120.2 (3)
C48—N6—C49 121.5 (3) C29—C30—H30 119.9
C49—N6—H6 119.3 C35—C36—H36A 111.1
C21—C20—C19 117.9 (2) C35—C36—H36B 111.1
C21—C20—C25 120.6 (2) C35—C36—C37 103.1 (2)
C25—C20—C19 121.3 (2) H36A—C36—H36B 109.1
O4—C14—N2 123.2 (3) C37—C36—H36A 111.1
O4—C14—C15 120.1 (2) C37—C36—H36B 111.1
N2—C14—C15 116.7 (2) C43—C44—H44 119.7
C21—C22—H22 120.3 C45—C44—C43 120.6 (3)
C21—C22—C23 119.4 (3) C45—C44—H44 119.7
C23—C22—H22 120.3 C15—C16—C17 103.5 (2)
C20—C21—H21 119.9 C15—C16—H16A 111.1
C22—C21—C20 120.1 (3) C15—C16—H16B 111.1
C22—C21—H21 119.9 C17—C16—H16A 111.1
O7—C39—N5 123.8 (3) C17—C16—H16B 111.1
O7—C39—C38 119.0 (3) H16A—C16—H16B 109.0
N5—C39—C38 117.2 (2) C28—C29—H29 119.4
O6—C34—N4 121.7 (3) C30—C29—C28 121.2 (3)
O6—C34—C32 121.8 (2) C30—C29—H29 119.4
N4—C34—C32 116.3 (3) C28—C33—H33A 109.5
C20—C25—C24 118.9 (2) C28—C33—H33B 109.5
C20—C25—C27 122.3 (2) C28—C33—H33C 109.5
C24—C25—C27 118.3 (2) H33A—C33—H33B 109.5
N3—C15—C14 113.6 (2) H33A—C33—H33C 109.5
N3—C15—H15 109.1 H33B—C33—H33C 109.5
N3—C15—C16 103.9 (2) C38—C37—H37A 111.1
C14—C15—H15 109.1 C38—C37—H37B 111.1
C14—C15—C16 111.9 (2) C36—C37—C38 103.3 (2)
C16—C15—H15 109.1 C36—C37—H37A 111.1
C22—C23—H23 119.2 C36—C37—H37B 111.1
C22—C23—C24 121.7 (3) H37A—C37—H37B 109.1
C24—C23—H23 119.2 C49—C50—H50A 109.5
C27—C32—C34 123.4 (2) C49—C50—H50B 109.5
C31—C32—C34 116.5 (3) C49—C50—H50C 109.5
C31—C32—C27 120.0 (3) H50A—C50—H50B 109.5
O3—C5—N1 123.2 (3) H50A—C50—H50C 109.5
O3—C5—C6 120.2 (3) H50B—C50—H50C 109.5
N1—C5—C6 116.6 (2) C8—C13—H13 119.7
C43—C42—C41 121.6 (3) C8—C13—C12 120.5 (3)
C47—C42—C41 120.7 (3) C12—C13—H13 119.7
C47—C42—C43 117.7 (3) N1—C3—H3A 108.7
C9—C8—C7 120.8 (3) N1—C3—H3B 110.4
C13—C8—C7 120.8 (3) N1—C3—C4A 106.0 (3)
C13—C8—C9 118.3 (3) N1—C3—C2B 105.5 (4)
N3—C18—H18A 111.3 C4A—C3—H3A 108.7
N3—C18—H18B 111.3 C2B—C3—H3B 110.4
N3—C18—C17 102.3 (2) C4B—C3—N1 114.2 (4)
H18A—C18—H18B 109.2 C4B—C3—H3B 110.4
C17—C18—H18A 111.3 C4B—C3—C2B 105.8 (6)
C17—C18—H18B 111.3 C2A—C3—N1 117.8 (4)
C25—C24—C26 120.6 (3) C2A—C3—H3A 108.7
C23—C24—C25 119.2 (3) C2A—C3—C4A 106.8 (5)
C23—C24—C26 120.2 (3) C44—C45—H45 120.6
N2—C6—C5 104.6 (2) C44—C45—C46 118.8 (4)
N2—C6—H6A 107.9 C46—C45—H45 120.6
N2—C6—C7 113.9 (3) C42—C47—H47 119.3
C5—C6—H6A 107.9 C42—C47—C46 121.3 (4)
C7—C6—C5 114.3 (2) C46—C47—H47 119.3
C7—C6—H6A 107.9 O9—C52—H52A 109.5
C27—C28—C33 121.9 (3) O9—C52—H52B 109.5
C29—C28—C27 119.1 (3) O9—C52—H52C 109.5
C29—C28—C33 119.0 (3) H52A—C52—H52B 109.5
N4—C38—C39 115.6 (2) H52A—C52—H52C 109.5
N4—C38—H38 109.3 H52B—C52—H52C 109.5
N4—C38—C37 103.5 (3) C10—C11—H11 120.0
C39—C38—H38 109.3 C12—C11—H11 120.0
C39—C38—C37 109.6 (2) C12—C11—C10 120.1 (4)
C37—C38—H38 109.3 C9—C10—C11 119.9 (4)
C32—C27—C25 123.8 (2) C9—C10—H10 120.1
C32—C27—C28 119.2 (3) C11—C10—H10 120.1
C28—C27—C25 116.9 (2) C13—C12—H12 120.1
C8—C7—C6 114.8 (2) C11—C12—C13 119.8 (4)
C8—C7—H7A 110.1 (19) C11—C12—H12 120.1
C8—C7—H7B 107.6 (19) C45—C46—C47 120.5 (4)
C6—C7—H7A 108.4 (19) C45—C46—H46 119.7
C6—C7—H7B 109.5 (19) C47—C46—H46 119.7
H7A—C7—H7B 106 (3) O2A—C1A—H1AA 109.5
N5—C40—H40 106.6 O2A—C1A—H1AB 109.5
N5—C40—C48 113.0 (2) O2A—C1A—H1AC 109.5
N5—C40—C41 110.3 (2) H1AA—C1A—H1AB 109.5
C48—C40—H40 106.6 H1AA—C1A—H1AC 109.5
C48—C40—C41 113.2 (3) H1AB—C1A—H1AC 109.5
C41—C40—H40 106.6 C3—C4A—H4AA 110 (4)
O8—C48—N6 122.2 (3) C3—C4A—H4AB 117 (5)
O8—C48—C40 121.5 (3) C3—C4A—H4AC 102 (4)
N6—C48—C40 116.2 (3) H4AA—C4A—H4AB 102 (6)
O9—C51—C49 112.6 (3) H4AA—C4A—H4AC 113 (5)
O10—C51—O9 124.8 (3) H4AB—C4A—H4AC 112 (7)
O10—C51—C49 122.3 (3) O1B—C2B—C3 120.9 (9)
C42—C41—C40 111.3 (3) O1B—C2B—O2B 120.6 (13)
C42—C41—H41A 109.4 O2B—C2B—C3 117.7 (9)
C42—C41—H41B 109.4 H11A—O11—H11B 104.4
C40—C41—H41A 109.4 C3—C4B—H4BA 109.5
C40—C41—H41B 109.4 C3—C4B—H4BB 109.5
H41A—C41—H41B 108.0 C3—C4B—H4BC 109.5
N6—C49—C51 114.6 (2) H4BA—C4B—H4BB 109.5
N6—C49—H49 108.6 H4BA—C4B—H4BC 109.5
N6—C49—C50 108.9 (3) H4BB—C4B—H4BC 109.5
C51—C49—H49 108.6 O2A—C2A—C3 105.3 (9)
C50—C49—C51 107.5 (3) O1A—C2A—O2A 125.2 (10)
C50—C49—H49 108.6 O1A—C2A—C3 129.3 (6)
C32—C31—H31 119.9 C2B—O2B—C1B 122.3 (15)
C30—C31—C32 120.2 (3) O2B—C1B—H1BA 109.5
C30—C31—H31 119.9 O2B—C1B—H1BB 109.5
C18—C17—H17A 111.2 O2B—C1B—H1BC 109.5
C18—C17—H17B 111.2 H1BA—C1B—H1BB 109.5
C18—C17—C16 103.0 (2) H1BA—C1B—H1BC 109.5
H17A—C17—H17B 109.1 H1BB—C1B—H1BC 109.5
C16—C17—H17A 111.2
C20—C19—N3—C15 178.3 (2) C32—C34—N4—C38 −164.6 (2)
C19—N3—C15—C14 −73.4 (3) C34—N4—C38—C39 −69.1 (3)
N3—C15—C14—N2 −17.5 (3) N4—C38—C39—N5 −14.4 (4)
C15—C14—N2—C6 176.5 (2) C38—C39—N5—C40 −177.2 (2)
C14—N2—C6—C5 −163.0 (2) C39—N5—C40—C48 −106.8 (3)
N2—C6—C5—N1 171.4 (2) N5—C40—C48—N6 18.6 (3)
C6—C5—N1—C3 −174.8 (3) C40—C48—N6—C49 179.1 (2)
C5—N1—C3—C2B −58.0 (5) C48—N6—C49—C51 −60.9 (3)
N1—C3—C2B—O2B −39.6 (13) N6—C49—C51—O9 −35.0 (4)