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. 2021 Jan 26;6(Pt 2):x210057. doi: 10.1107/S2414314621000572
N2—C15 1.362 (6) C19—C24 1.410 (7)
N2—C14 1.371 (6) C20—C21 1.364 (7)
N2—H2A 0.8600 C20—H20A 0.9300
C1—C8 1.516 (7) C21—C22 1.391 (8)
C1—C2 1.515 (7) C21—H21A 0.9300
C1—C18 1.522 (7) C22—C23 1.380 (8)
C1—H1A 0.9800 C22—H22A 0.9300
N1—O1 1.189 (7) C23—C24 1.402 (7)
N1—O2 1.205 (6) C23—H23A 0.9300
N1—C5 1.479 (8) C25—C26 1.461 (7)
C2—C3 1.366 (7) C27—H27A 0.9600
C2—C7 1.380 (7) C27—H27B 0.9600
O3—C16 1.349 (6) C27—H27C 0.9600
O3—C17 1.436 (6) C28—C29 1.509 (7)
N3—C24 1.349 (6) C28—C35 1.517 (7)
N3—C25 1.365 (6) C28—C45 1.531 (7)
N3—H3A 0.8600 C28—H28A 0.9800
C3—C4 1.372 (7) C29—C30 1.364 (7)
C3—H3B 0.9300 C29—C34 1.383 (7)
N4—O8 1.217 (8) C30—C31 1.376 (8)
N4—O7 1.217 (7) C30—H30A 0.9300
N4—C32 1.449 (8) C31—C32 1.368 (8)
O4—C16 1.211 (6) C31—H31A 0.9300
C4—C5 1.375 (7) C32—C33 1.353 (8)
C4—H4A 0.9300 C33—C34 1.368 (7)
O5—C26 1.202 (6) C33—H33A 0.9300
C5—C6 1.352 (8) C34—H34A 0.9300
N5—C41 1.360 (6) C35—C42 1.367 (7)
N5—C42 1.375 (6) C35—C36 1.429 (7)
N5—H5A 0.8600 C36—C37 1.406 (7)
O6—C26 1.330 (6) C36—C41 1.409 (7)
O6—C27 1.442 (6) C37—C38 1.359 (7)
C6—C7 1.392 (7) C37—H37A 0.9300
C6—H6A 0.9300 C38—C39 1.381 (8)
N6—C51 1.363 (6) C38—H38A 0.9300
N6—C52 1.384 (6) C39—C40 1.385 (8)
N6—H6B 0.8600 C39—H39A 0.9300
C7—H7A 0.9300 C40—C41 1.401 (7)
C8—C15 1.358 (7) C40—H40A 0.9300
C8—C9 1.440 (7) C42—C43 1.478 (7)
C9—C10 1.399 (7) C44—H44A 0.9600
C9—C14 1.402 (7) C44—H44B 0.9600
O9—C43 1.333 (7) C44—H44C 0.9600
O9—C44 1.437 (6) C45—C52 1.372 (7)
O10—C43 1.198 (6) C45—C46 1.422 (7)
C10—C11 1.367 (7) C46—C47 1.392 (7)
C10—H10A 0.9300 C46—C51 1.432 (7)
C11—C12 1.395 (8) C47—C48 1.369 (8)
C11—H11A 0.9300 C47—H47A 0.9300
O11—C53 1.307 (6) C48—C49 1.388 (8)
O11—C54 1.438 (6) C48—H48A 0.9300
C12—C13 1.346 (8) C49—C50 1.361 (8)
C12—H12A 0.9300 C49—H49A 0.9300
O12—C53 1.214 (6) C50—C51 1.378 (7)
C13—C14 1.390 (7) C50—H50A 0.9300
C13—H13A 0.9300 C52—C53 1.482 (7)
O13—C55 1.259 (9) C54—H54A 0.9600
O13—H13B 0.8200 C54—H54B 0.9600
C15—C16 1.447 (7) C54—H54C 0.9600
C17—H17A 0.9600 C55—C56 1.427 (8)
C17—H17B 0.9600 C55—H55A 0.9700
C17—H17C 0.9600 C55—H55B 0.9700
C18—C25 1.376 (7) C56—H56A 0.9600
C18—C19 1.426 (7) C56—H56B 0.9600
C19—C20 1.394 (7) C56—H56C 0.9600
C15—N2—C14 109.1 (5) O6—C27—H27B 109.5
C15—N2—H2A 125.5 H27A—C27—H27B 109.5
C14—N2—H2A 125.5 O6—C27—H27C 109.5
C8—C1—C2 112.0 (4) H27A—C27—H27C 109.5
C8—C1—C18 113.5 (4) H27B—C27—H27C 109.5
C2—C1—C18 114.6 (4) C29—C28—C35 112.2 (4)
C8—C1—H1A 105.2 C29—C28—C45 113.6 (5)
C2—C1—H1A 105.2 C35—C28—C45 112.7 (5)
C18—C1—H1A 105.2 C29—C28—H28A 105.9
O1—N1—O2 123.5 (7) C35—C28—H28A 105.9
O1—N1—C5 118.3 (7) C45—C28—H28A 105.9
O2—N1—C5 118.2 (6) C30—C29—C34 116.7 (6)
C3—C2—C7 117.4 (5) C30—C29—C28 121.2 (5)
C3—C2—C1 118.6 (5) C34—C29—C28 122.1 (5)
C7—C2—C1 124.0 (5) C29—C30—C31 122.7 (6)
C16—O3—C17 116.3 (5) C29—C30—H30A 118.6
C24—N3—C25 108.7 (5) C31—C30—H30A 118.6
C24—N3—H3A 125.6 C32—C31—C30 117.9 (6)
C25—N3—H3A 125.6 C32—C31—H31A 121.0
C2—C3—C4 122.7 (6) C30—C31—H31A 121.0
C2—C3—H3B 118.6 C33—C32—C31 121.7 (6)
C4—C3—H3B 118.6 C33—C32—N4 119.5 (7)
O8—N4—O7 122.5 (7) C31—C32—N4 118.8 (6)
O8—N4—C32 119.0 (7) C32—C33—C34 118.9 (6)
O7—N4—C32 118.1 (7) C32—C33—H33A 120.6
C3—C4—C5 117.6 (6) C34—C33—H33A 120.6
C3—C4—H4A 121.2 C33—C34—C29 122.1 (6)
C5—C4—H4A 121.2 C33—C34—H34A 118.9
C6—C5—C4 122.7 (6) C29—C34—H34A 118.9
C6—C5—N1 118.3 (6) C42—C35—C36 105.5 (5)
C4—C5—N1 119.1 (6) C42—C35—C28 125.2 (5)
C41—N5—C42 108.9 (5) C36—C35—C28 129.2 (5)
C41—N5—H5A 125.5 C37—C36—C41 118.1 (5)
C42—N5—H5A 125.5 C37—C36—C35 134.0 (5)
C26—O6—C27 115.2 (5) C41—C36—C35 107.8 (5)
C5—C6—C7 117.8 (6) C38—C37—C36 119.3 (6)
C5—C6—H6A 121.1 C38—C37—H37A 120.3
C7—C6—H6A 121.1 C36—C37—H37A 120.3
C51—N6—C52 108.8 (5) C37—C38—C39 122.4 (6)
C51—N6—H6B 125.6 C37—C38—H38A 118.8
C52—N6—H6B 125.6 C39—C38—H38A 118.8
C2—C7—C6 121.7 (6) C40—C39—C38 120.6 (6)
C2—C7—H7A 119.1 C40—C39—H39A 119.7
C6—C7—H7A 119.1 C38—C39—H39A 119.7
C15—C8—C9 106.3 (5) C39—C40—C41 117.6 (6)
C15—C8—C1 125.8 (5) C39—C40—H40A 121.2
C9—C8—C1 127.9 (5) C41—C40—H40A 121.2
C10—C9—C14 117.4 (5) N5—C41—C40 130.6 (6)
C10—C9—C8 135.7 (5) N5—C41—C36 107.3 (5)
C14—C9—C8 106.7 (5) C40—C41—C36 122.0 (6)
C43—O9—C44 116.1 (5) C35—C42—N5 110.5 (5)
C11—C10—C9 120.0 (6) C35—C42—C43 133.6 (6)
C11—C10—H10A 120.0 N5—C42—C43 115.6 (5)
C9—C10—H10A 120.0 O10—C43—O9 123.8 (6)
C10—C11—C12 120.6 (6) O10—C43—C42 124.9 (6)
C10—C11—H11A 119.7 O9—C43—C42 111.2 (5)
C12—C11—H11A 119.7 O9—C44—H44A 109.5
C53—O11—C54 114.6 (5) O9—C44—H44B 109.5
C13—C12—C11 121.3 (6) H44A—C44—H44B 109.5
C13—C12—H12A 119.3 O9—C44—H44C 109.5
C11—C12—H12A 119.3 H44A—C44—H44C 109.5
C12—C13—C14 118.3 (6) H44B—C44—H44C 109.5
C12—C13—H13A 120.9 C52—C45—C46 107.4 (5)
C14—C13—H13A 120.9 C52—C45—C28 122.6 (5)
C55—O13—H13B 109.5 C46—C45—C28 129.9 (5)
N2—C14—C13 130.1 (6) C47—C46—C45 137.0 (5)
N2—C14—C9 107.6 (5) C47—C46—C51 116.8 (5)
C13—C14—C9 122.3 (6) C45—C46—C51 106.2 (5)
C8—C15—N2 110.3 (5) C48—C47—C46 120.0 (6)
C8—C15—C16 127.8 (5) C48—C47—H47A 120.0
N2—C15—C16 121.8 (5) C46—C47—H47A 120.0
O4—C16—O3 122.5 (5) C47—C48—C49 121.1 (6)
O4—C16—C15 126.5 (5) C47—C48—H48A 119.5
O3—C16—C15 111.0 (5) C49—C48—H48A 119.5
O3—C17—H17A 109.5 C50—C49—C48 121.9 (6)
O3—C17—H17B 109.5 C50—C49—H49A 119.1
H17A—C17—H17B 109.5 C48—C49—H49A 119.1
O3—C17—H17C 109.5 C49—C50—C51 117.2 (6)
H17A—C17—H17C 109.5 C49—C50—H50A 121.4
H17B—C17—H17C 109.5 C51—C50—H50A 121.4
C25—C18—C19 106.1 (5) N6—C51—C50 128.8 (5)
C25—C18—C1 124.0 (5) N6—C51—C46 108.0 (5)
C19—C18—C1 129.8 (5) C50—C51—C46 123.1 (5)
C20—C19—C24 117.1 (5) C45—C52—N6 109.6 (5)
C20—C19—C18 136.6 (5) C45—C52—C53 130.5 (5)
C24—C19—C18 106.3 (5) N6—C52—C53 119.7 (5)
C21—C20—C19 120.6 (6) O12—C53—O11 125.5 (5)
C21—C20—H20A 119.7 O12—C53—C52 121.8 (5)
C19—C20—H20A 119.7 O11—C53—C52 112.8 (5)
C20—C21—C22 121.2 (6) O11—C54—H54A 109.5
C20—C21—H21A 119.4 O11—C54—H54B 109.5
C22—C21—H21A 119.4 H54A—C54—H54B 109.5
C23—C22—C21 121.2 (6) O11—C54—H54C 109.5
C23—C22—H22A 119.4 H54A—C54—H54C 109.5
C21—C22—H22A 119.4 H54B—C54—H54C 109.5
C22—C23—C24 116.7 (6) O13—C55—C56 127.6 (9)
C22—C23—H23A 121.7 O13—C55—H55A 105.4
C24—C23—H23A 121.7 C56—C55—H55A 105.4
N3—C24—C23 128.0 (5) O13—C55—H55B 105.4
N3—C24—C19 108.8 (5) C56—C55—H55B 105.4
C23—C24—C19 123.2 (5) H55A—C55—H55B 106.0
N3—C25—C18 110.1 (5) C55—C56—H56A 109.5
N3—C25—C26 121.6 (5) C55—C56—H56B 109.5
C18—C25—C26 128.3 (5) H56A—C56—H56B 109.5
O5—C26—O6 124.0 (5) C55—C56—H56C 109.5
O5—C26—C25 124.7 (5) H56A—C56—H56C 109.5
O6—C26—C25 111.3 (5) H56B—C56—H56C 109.5
O6—C27—H27A 109.5
C8—C1—C2—C3 −67.2 (6) C35—C28—C29—C30 −154.9 (5)
C18—C1—C2—C3 161.6 (5) C45—C28—C29—C30 75.9 (7)
C8—C1—C2—C7 112.2 (6) C35—C28—C29—C34 25.8 (7)
C18—C1—C2—C7 −19.0 (7) C45—C28—C29—C34 −103.4 (6)
C7—C2—C3—C4 −1.8 (9) C34—C29—C30—C31 −0.2 (10)
C1—C2—C3—C4 177.6 (5) C28—C29—C30—C31 −179.5 (6)
C2—C3—C4—C5 −0.4 (9) C29—C30—C31—C32 0.3 (11)
C3—C4—C5—C6 1.4 (9) C30—C31—C32—C33 0.6 (10)
C3—C4—C5—N1 −177.5 (6) C30—C31—C32—N4 177.8 (7)
O1—N1—C5—C6 177.4 (7) O8—N4—C32—C33 164.3 (7)
O2—N1—C5—C6 −2.3 (9) O7—N4—C32—C33 −9.2 (10)
O1—N1—C5—C4 −3.6 (10) O8—N4—C32—C31 −12.9 (11)
O2—N1—C5—C4 176.7 (6) O7—N4—C32—C31 173.5 (7)
C4—C5—C6—C7 −0.2 (9) C31—C32—C33—C34 −1.7 (10)
N1—C5—C6—C7 178.8 (5) N4—C32—C33—C34 −178.8 (6)
C3—C2—C7—C6 3.1 (8) C32—C33—C34—C29 1.8 (9)
C1—C2—C7—C6 −176.3 (5) C30—C29—C34—C33 −0.9 (8)
C5—C6—C7—C2 −2.2 (9) C28—C29—C34—C33 178.4 (5)
C2—C1—C8—C15 141.4 (5) C29—C28—C35—C42 77.0 (7)
C18—C1—C8—C15 −86.9 (6) C45—C28—C35—C42 −153.3 (5)
C2—C1—C8—C9 −35.8 (7) C29—C28—C35—C36 −98.6 (6)
C18—C1—C8—C9 95.9 (6) C45—C28—C35—C36 31.1 (8)
C15—C8—C9—C10 176.7 (6) C42—C35—C36—C37 −176.1 (6)
C1—C8—C9—C10 −5.7 (10) C28—C35—C36—C37 0.2 (10)
C15—C8—C9—C14 1.5 (6) C42—C35—C36—C41 2.2 (6)
C1—C8—C9—C14 179.2 (5) C28—C35—C36—C41 178.5 (5)
C14—C9—C10—C11 −1.8 (8) C41—C36—C37—C38 −0.9 (8)
C8—C9—C10—C11 −176.5 (6) C35—C36—C37—C38 177.3 (6)
C9—C10—C11—C12 0.2 (9) C36—C37—C38—C39 2.2 (9)
C10—C11—C12—C13 0.6 (10) C37—C38—C39—C40 −2.1 (10)
C11—C12—C13—C14 0.4 (10) C38—C39—C40—C41 0.5 (9)
C15—N2—C14—C13 179.8 (6) C42—N5—C41—C40 178.0 (6)
C15—N2—C14—C9 −0.8 (6) C42—N5—C41—C36 1.3 (6)
C12—C13—C14—N2 177.2 (6) C39—C40—C41—N5 −175.5 (6)
C12—C13—C14—C9 −2.1 (9) C39—C40—C41—C36 0.7 (8)
C10—C9—C14—N2 −176.6 (5) C37—C36—C41—N5 176.5 (5)
C8—C9—C14—N2 −0.5 (6) C35—C36—C41—N5 −2.1 (6)
C10—C9—C14—C13 2.8 (8) C37—C36—C41—C40 −0.6 (8)
C8—C9—C14—C13 179.0 (5) C35—C36—C41—C40 −179.2 (5)
C9—C8—C15—N2 −2.1 (6) C36—C35—C42—N5 −1.4 (6)
C1—C8—C15—N2 −179.8 (5) C28—C35—C42—N5 −177.9 (5)
C9—C8—C15—C16 −178.3 (5) C36—C35—C42—C43 170.9 (6)
C1—C8—C15—C16 4.0 (9) C28—C35—C42—C43 −5.5 (9)
C14—N2—C15—C8 1.8 (6) C41—N5—C42—C35 0.1 (6)
C14—N2—C15—C16 178.3 (5) C41—N5—C42—C43 −173.8 (4)
C17—O3—C16—O4 −1.4 (8) C44—O9—C43—O10 1.7 (9)
C17—O3—C16—C15 178.1 (5) C44—O9—C43—C42 −177.4 (5)
C8—C15—C16—O4 −13.5 (9) C35—C42—C43—O10 −167.3 (6)
N2—C15—C16—O4 170.7 (6) N5—C42—C43—O10 4.7 (8)
C8—C15—C16—O3 167.0 (5) C35—C42—C43—O9 11.8 (9)
N2—C15—C16—O3 −8.8 (7) N5—C42—C43—O9 −176.2 (5)
C8—C1—C18—C25 151.5 (5) C29—C28—C45—C52 −162.7 (5)
C2—C1—C18—C25 −78.0 (6) C35—C28—C45—C52 68.3 (7)
C8—C1—C18—C19 −28.3 (8) C29—C28—C45—C46 17.1 (8)
C2—C1—C18—C19 102.1 (6) C35—C28—C45—C46 −111.9 (7)
C25—C18—C19—C20 −178.6 (6) C52—C45—C46—C47 177.4 (7)
C1—C18—C19—C20 1.3 (10) C28—C45—C46—C47 −2.4 (11)
C25—C18—C19—C24 −1.4 (6) C52—C45—C46—C51 −0.4 (6)
C1—C18—C19—C24 178.5 (5) C28—C45—C46—C51 179.8 (5)
C24—C19—C20—C21 1.3 (8) C45—C46—C47—C48 −176.4 (7)
C18—C19—C20—C21 178.2 (6) C51—C46—C47—C48 1.2 (9)
C19—C20—C21—C22 0.6 (9) C46—C47—C48—C49 −0.1 (10)
C20—C21—C22—C23 −0.5 (10) C47—C48—C49—C50 0.4 (11)
C21—C22—C23—C24 −1.3 (9) C48—C49—C50—C51 −1.9 (10)
C25—N3—C24—C23 −178.0 (6) C52—N6—C51—C50 −174.8 (6)
C25—N3—C24—C19 −0.1 (6) C52—N6—C51—C46 0.4 (6)
C22—C23—C24—N3 −179.1 (6) C49—C50—C51—N6 177.6 (6)
C22—C23—C24—C19 3.3 (9) C49—C50—C51—C46 3.1 (9)
C20—C19—C24—N3 178.7 (5) C47—C46—C51—N6 −178.3 (5)
C18—C19—C24—N3 1.0 (6) C45—C46—C51—N6 0.0 (6)
C20—C19—C24—C23 −3.3 (8) C47—C46—C51—C50 −2.8 (9)
C18—C19—C24—C23 179.0 (5) C45—C46—C51—C50 175.5 (5)
C24—N3—C25—C18 −0.8 (6) C46—C45—C52—N6 0.6 (6)
C24—N3—C25—C26 179.4 (5) C28—C45—C52—N6 −179.6 (5)
C19—C18—C25—N3 1.4 (6) C46—C45—C52—C53 −174.8 (5)
C1—C18—C25—N3 −178.5 (4) C28—C45—C52—C53 5.0 (10)
C19—C18—C25—C26 −178.9 (5) C51—N6—C52—C45 −0.6 (6)
C1—C18—C25—C26 1.2 (9) C51—N6—C52—C53 175.4 (5)
C27—O6—C26—O5 −0.1 (8) C54—O11—C53—O12 −0.2 (9)
C27—O6—C26—C25 −179.1 (5) C54—O11—C53—C52 −178.7 (5)
N3—C25—C26—O5 −176.8 (6) C45—C52—C53—O12 3.1 (10)
C18—C25—C26—O5 3.5 (10) N6—C52—C53—O12 −171.9 (5)
N3—C25—C26—O6 2.2 (7) C45—C52—C53—O11 −178.3 (6)
C18—C25—C26—O6 −177.5 (5) N6—C52—C53—O11 6.7 (7)