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. 2020 May 15;76(Pt 6):820–825. doi: 10.1107/S2056989020006155
C1—F1 1.344 (4) C31—C32 1.355 (5)
C1—C2 1.380 (5) C31—S1 1.717 (3)
C1—C6 1.387 (4) C31—H31 0.9500
C2—F2 1.340 (4) C32—O5 1.382 (4)
C2—C3 1.377 (5) C32—C33 1.425 (4)
C3—F3 1.343 (4) C33—C34 1.351 (5)
C3—C4 1.377 (5) C33—O6 1.380 (4)
C4—F4 1.340 (4) C34—S1 1.719 (3)
C4—C5 1.377 (5) C34—H34 0.9500
C5—F5 1.350 (4) C35—O5 1.447 (4)
C5—C6 1.390 (4) C35—C36 1.501 (5)
C6—C7 1.505 (4) C35—H35A 0.9900
C7—O1 1.269 (4) C35—H35B 0.9900
C7—C8 1.393 (4) C36—O6 1.450 (4)
C8—C9 1.396 (4) C36—H36A 0.9900
C8—H8 0.9500 C36—H36B 0.9900
C9—O2 1.268 (4) C37A—C38A 1.463 (14)
C9—C10 1.505 (4) C37A—S2A 1.570 (11)
C10—C15 1.390 (5) C37A—H37A 0.9500
C10—C11 1.396 (5) C38A—O7A 1.347 (14)
C11—F6 1.340 (4) C38A—C39A 1.407 (14)
C11—C12 1.383 (5) C39A—C40A 1.323 (14)
C12—F7 1.334 (4) C39A—O8A 1.392 (11)
C12—C13 1.373 (5) C40A—S2A 1.708 (9)
C13—F8 1.342 (4) C40A—H40A 0.9500
C13—C14 1.375 (5) C41A—O7A 1.474 (11)
C14—F9 1.340 (4) C41A—C42A 1.476 (10)
C14—C15 1.378 (5) C41A—H41A 0.9900
C15—F10 1.349 (4) C41A—H41B 0.9900
C16—F11 1.343 (4) C42A—O8A 1.403 (10)
C16—C17 1.378 (5) C42A—H42A 0.9900
C16—C21 1.387 (5) C42A—H42B 0.9900
C17—F12 1.337 (4) C37B—C38B 1.25 (2)
C17—C18 1.379 (5) C37B—S2B 1.836 (14)
C18—F13 1.335 (4) C37B—H37B 0.9500
C18—C19 1.380 (5) C38B—O7B 1.351 (16)
C19—F14 1.341 (4) C38B—C39B 1.44 (2)
C19—C20 1.380 (5) C39B—O8B 1.36 (2)
C20—F15 1.348 (4) C39B—C40B 1.433 (19)
C20—C21 1.386 (5) C40B—S2B 1.678 (13)
C21—C22 1.505 (4) C40B—H40B 0.9500
C22—O3 1.274 (4) C41B—C42B 1.46 (2)
C22—C23 1.389 (5) C41B—O7B 1.47 (2)
C23—C24 1.396 (5) C41B—H41C 0.9900
C23—H23 0.9500 C41B—H41D 0.9900
C24—O4 1.268 (4) C42B—O8B 1.48 (2)
C24—C25 1.501 (4) C42B—H42C 0.9900
C25—C26 1.394 (5) C42B—H42D 0.9900
C25—C30 1.398 (5) C43—C44 1.365 (6)
C26—F16 1.341 (4) C43—S3 1.745 (5)
C26—C27 1.382 (5) C43—H43 0.9500
C27—F17 1.339 (4) C44—O9 1.365 (5)
C27—C28 1.381 (5) C44—C45 1.399 (6)
C28—F18 1.333 (4) C45—C46 1.361 (6)
C28—C29 1.375 (5) C45—O10 1.379 (5)
C29—F19 1.338 (4) C46—S3 1.652 (6)
C29—C30 1.384 (5) C46—H46 0.9500
C30—F20 1.339 (4) C47—O9 1.413 (5)
Cu1—O3 1.923 (2) C47—C48 1.448 (6)
Cu1—O4 1.928 (2) C47—H47A 0.9900
Cu1—O1 1.940 (2) C47—H47B 0.9900
Cu1—O2 1.941 (2) C48—O10 1.442 (5)
Cu1—O5i 2.711 (2) C48—H48A 0.9900
Cu1—O6 2.421 (2) C48—H48B 0.9900
F1—C1—C2 118.4 (3) C31—C32—O5 124.4 (3)
F1—C1—C6 119.6 (3) C31—C32—C33 113.0 (3)
C2—C1—C6 122.0 (3) O5—C32—C33 122.6 (3)
F2—C2—C3 119.7 (3) C34—C33—O6 124.1 (3)
F2—C2—C1 120.8 (3) C34—C33—C32 113.4 (3)
C3—C2—C1 119.6 (3) O6—C33—C32 122.5 (3)
F3—C3—C4 119.9 (3) C33—C34—S1 110.2 (3)
F3—C3—C2 120.0 (3) C33—C34—H34 124.9
C4—C3—C2 120.2 (3) S1—C34—H34 124.9
F4—C4—C3 120.2 (3) O5—C35—C36 111.3 (3)
F4—C4—C5 120.5 (3) O5—C35—H35A 109.4
C3—C4—C5 119.3 (3) C36—C35—H35A 109.4
F5—C5—C4 118.0 (3) O5—C35—H35B 109.4
F5—C5—C6 119.6 (3) C36—C35—H35B 109.4
C4—C5—C6 122.4 (3) H35A—C35—H35B 108.0
C1—C6—C5 116.6 (3) O6—C36—C35 110.6 (3)
C1—C6—C7 121.8 (3) O6—C36—H36A 109.5
C5—C6—C7 121.6 (3) C35—C36—H36A 109.5
O1—C7—C8 127.3 (3) O6—C36—H36B 109.5
O1—C7—C6 115.8 (3) C35—C36—H36B 109.5
C8—C7—C6 117.0 (3) H36A—C36—H36B 108.1
C7—C8—C9 123.5 (3) C32—O5—C35 111.7 (2)
C7—C8—H8 118.2 C33—O6—C36 111.5 (2)
C9—C8—H8 118.2 C33—O6—Cu1 121.57 (18)
O2—C9—C8 125.7 (3) C36—O6—Cu1 121.90 (18)
O2—C9—C10 115.2 (3) C31—S1—C34 92.92 (16)
C8—C9—C10 119.1 (3) C38A—C37A—S2A 115.0 (8)
C15—C10—C11 115.5 (3) C38A—C37A—H37A 122.5
C15—C10—C9 123.3 (3) S2A—C37A—H37A 122.5
C11—C10—C9 121.2 (3) O7A—C38A—C39A 123.2 (9)
F6—C11—C12 116.9 (3) O7A—C38A—C37A 129.5 (10)
F6—C11—C10 120.3 (3) C39A—C38A—C37A 107.3 (11)
C12—C11—C10 122.7 (3) C40A—C39A—O8A 126.2 (9)
F7—C12—C13 120.3 (3) C40A—C39A—C38A 112.4 (9)
F7—C12—C11 120.4 (3) O8A—C39A—C38A 121.4 (10)
C13—C12—C11 119.3 (3) C39A—C40A—S2A 113.7 (9)
F8—C13—C12 120.4 (3) C39A—C40A—H40A 123.2
F8—C13—C14 119.6 (3) S2A—C40A—H40A 123.2
C12—C13—C14 120.0 (3) O7A—C41A—C42A 110.5 (8)
F9—C14—C13 120.6 (3) O7A—C41A—H41A 109.5
F9—C14—C15 119.7 (3) C42A—C41A—H41A 109.5
C13—C14—C15 119.7 (3) O7A—C41A—H41B 109.5
F10—C15—C14 116.6 (3) C42A—C41A—H41B 109.5
F10—C15—C10 120.7 (3) H41A—C41A—H41B 108.1
C14—C15—C10 122.7 (3) O8A—C42A—C41A 111.8 (7)
F11—C16—C17 117.7 (3) O8A—C42A—H42A 109.3
F11—C16—C21 119.8 (3) C41A—C42A—H42A 109.3
C17—C16—C21 122.5 (3) O8A—C42A—H42B 109.3
F12—C17—C16 120.5 (3) C41A—C42A—H42B 109.3
F12—C17—C18 120.0 (3) H42A—C42A—H42B 107.9
C16—C17—C18 119.5 (3) C38A—O7A—C41A 111.8 (6)
F13—C18—C17 120.0 (3) C39A—O8A—C42A 113.2 (7)
F13—C18—C19 120.4 (3) C37A—S2A—C40A 91.5 (6)
C17—C18—C19 119.6 (3) C38B—C37B—S2B 107.0 (11)
F14—C19—C20 119.7 (3) C38B—C37B—H37B 126.5
F14—C19—C18 120.4 (3) S2B—C37B—H37B 126.5
C20—C19—C18 119.9 (3) C37B—C38B—O7B 120.8 (17)
F15—C20—C19 117.5 (3) C37B—C38B—C39B 118.6 (14)
F15—C20—C21 120.5 (3) O7B—C38B—C39B 120.6 (15)
C19—C20—C21 122.0 (3) O8B—C39B—C40B 121.6 (13)
C20—C21—C16 116.6 (3) O8B—C39B—C38B 126.6 (14)
C20—C21—C22 121.7 (3) C40B—C39B—C38B 111.8 (12)
C16—C21—C22 121.6 (3) C39B—C40B—S2B 108.2 (10)
O3—C22—C23 126.8 (3) C39B—C40B—H40B 125.9
O3—C22—C21 114.3 (3) S2B—C40B—H40B 125.9
C23—C22—C21 119.0 (3) C42B—C41B—O7B 113.7 (12)
C22—C23—C24 122.9 (3) C42B—C41B—H41C 108.8
C22—C23—H23 118.5 O7B—C41B—H41C 108.8
C24—C23—H23 118.5 C42B—C41B—H41D 108.8
O4—C24—C23 126.0 (3) O7B—C41B—H41D 108.8
O4—C24—C25 115.4 (3) H41C—C41B—H41D 107.7
C23—C24—C25 118.7 (3) C41B—C42B—O8B 107.9 (13)
C26—C25—C30 116.3 (3) C41B—C42B—H42C 110.1
C26—C25—C24 121.8 (3) O8B—C42B—H42C 110.1
C30—C25—C24 121.7 (3) C41B—C42B—H42D 110.1
F16—C26—C27 117.8 (3) O8B—C42B—H42D 110.1
F16—C26—C25 120.2 (3) H42C—C42B—H42D 108.4
C27—C26—C25 122.0 (3) C38B—O7B—C41B 111.0 (13)
F17—C27—C28 119.7 (3) C39B—O8B—C42B 106.6 (13)
F17—C27—C26 120.3 (3) C40B—S2B—C37B 94.3 (6)
C28—C27—C26 120.0 (3) C44—C43—S3 109.2 (4)
F18—C28—C29 120.2 (3) C44—C43—H43 125.4
F18—C28—C27 120.0 (3) S3—C43—H43 125.4
C29—C28—C27 119.7 (3) O9—C44—C43 124.7 (4)
F19—C29—C28 120.2 (3) O9—C44—C45 122.4 (4)
F19—C29—C30 120.0 (3) C43—C44—C45 112.8 (4)
C28—C29—C30 119.7 (3) C46—C45—O10 124.1 (4)
F20—C30—C29 117.2 (3) C46—C45—C44 112.8 (4)
F20—C30—C25 120.6 (3) O10—C45—C44 123.1 (3)
C29—C30—C25 122.2 (3) C45—C46—S3 112.5 (4)
O3—Cu1—O4 93.47 (9) C45—C46—H46 123.8
O3—Cu1—O1 178.39 (9) S3—C46—H46 123.8
O4—Cu1—O1 87.48 (9) O9—C47—C48 115.2 (3)
O3—Cu1—O2 85.82 (9) O9—C47—H47A 108.5
O4—Cu1—O2 175.70 (9) C48—C47—H47A 108.5
O1—Cu1—O2 93.32 (9) O9—C47—H47B 108.5
O3—Cu1—O6 88.12 (9) C48—C47—H47B 108.5
O4—Cu1—O6 93.75 (8) H47A—C47—H47B 107.5
O1—Cu1—O6 90.53 (8) O10—C48—C47 110.4 (3)
O2—Cu1—O6 90.46 (9) O10—C48—H48A 109.6
C7—O1—Cu1 123.3 (2) C47—C48—H48A 109.6
C9—O2—Cu1 125.0 (2) O10—C48—H48B 109.6
C22—O3—Cu1 124.4 (2) C47—C48—H48B 109.6
C24—O4—Cu1 123.7 (2) H48A—C48—H48B 108.1
C32—C31—S1 110.4 (2) C44—O9—C47 111.3 (3)
C32—C31—H31 124.8 C45—O10—C48 111.3 (3)
S1—C31—H31 124.8 C46—S3—C43 92.6 (2)
F1—C1—C2—F2 0.8 (5) F16—C26—C27—F17 1.1 (5)
C6—C1—C2—F2 178.8 (3) C25—C26—C27—F17 179.2 (3)
F1—C1—C2—C3 −178.7 (3) F16—C26—C27—C28 −179.3 (3)
C6—C1—C2—C3 −0.7 (5) C25—C26—C27—C28 −1.3 (5)
F2—C2—C3—F3 0.4 (5) F17—C27—C28—F18 0.2 (5)
C1—C2—C3—F3 180.0 (3) C26—C27—C28—F18 −179.3 (3)
F2—C2—C3—C4 −179.6 (3) F17—C27—C28—C29 −179.4 (3)
C1—C2—C3—C4 −0.1 (5) C26—C27—C28—C29 1.0 (5)
F3—C3—C4—F4 0.2 (5) F18—C28—C29—F19 1.9 (5)
C2—C3—C4—F4 −179.7 (3) C27—C28—C29—F19 −178.5 (3)
F3—C3—C4—C5 −178.9 (3) F18—C28—C29—C30 −179.6 (3)
C2—C3—C4—C5 1.1 (5) C27—C28—C29—C30 0.0 (5)
F4—C4—C5—F5 −1.7 (5) F19—C29—C30—F20 −0.5 (5)
C3—C4—C5—F5 177.4 (3) C28—C29—C30—F20 −179.0 (3)
F4—C4—C5—C6 179.5 (3) F19—C29—C30—C25 177.6 (3)
C3—C4—C5—C6 −1.4 (5) C28—C29—C30—C25 −0.9 (5)
F1—C1—C6—C5 178.5 (3) C26—C25—C30—F20 178.8 (3)
C2—C1—C6—C5 0.5 (5) C24—C25—C30—F20 4.0 (5)
F1—C1—C6—C7 −0.2 (5) C26—C25—C30—C29 0.7 (5)
C2—C1—C6—C7 −178.2 (3) C24—C25—C30—C29 −174.1 (3)
F5—C5—C6—C1 −178.2 (3) C8—C7—O1—Cu1 12.6 (4)
C4—C5—C6—C1 0.6 (5) C6—C7—O1—Cu1 −168.61 (19)
F5—C5—C6—C7 0.5 (4) C8—C9—O2—Cu1 −4.8 (4)
C4—C5—C6—C7 179.3 (3) C10—C9—O2—Cu1 173.90 (19)
C1—C6—C7—O1 −61.9 (4) C23—C22—O3—Cu1 −1.0 (5)
C5—C6—C7—O1 119.4 (3) C21—C22—O3—Cu1 177.7 (2)
C1—C6—C7—C8 117.0 (3) C23—C24—O4—Cu1 19.4 (4)
C5—C6—C7—C8 −61.6 (4) C25—C24—O4—Cu1 −159.1 (2)
O1—C7—C8—C9 −1.3 (5) S1—C31—C32—O5 −178.2 (2)
C6—C7—C8—C9 179.9 (3) S1—C31—C32—C33 0.2 (4)
C7—C8—C9—O2 −3.1 (5) C31—C32—C33—C34 0.2 (4)
C7—C8—C9—C10 178.2 (3) O5—C32—C33—C34 178.6 (3)
O2—C9—C10—C15 140.7 (3) C31—C32—C33—O6 179.4 (3)
C8—C9—C10—C15 −40.5 (5) O5—C32—C33—O6 −2.2 (5)
O2—C9—C10—C11 −37.6 (4) O6—C33—C34—S1 −179.7 (2)
C8—C9—C10—C11 141.2 (3) C32—C33—C34—S1 −0.5 (4)
C15—C10—C11—F6 176.1 (3) O5—C35—C36—O6 63.7 (3)
C9—C10—C11—F6 −5.5 (5) C31—C32—O5—C35 −165.6 (3)
C15—C10—C11—C12 −0.7 (5) C33—C32—O5—C35 16.2 (4)
C9—C10—C11—C12 177.7 (3) C36—C35—O5—C32 −45.5 (4)
F6—C11—C12—F7 2.4 (5) C34—C33—O6—C36 −162.4 (3)
C10—C11—C12—F7 179.2 (3) C32—C33—O6—C36 18.6 (4)
F6—C11—C12—C13 −177.5 (3) C34—C33—O6—Cu1 42.2 (4)
C10—C11—C12—C13 −0.7 (6) C32—C33—O6—Cu1 −136.9 (3)
F7—C12—C13—F8 1.6 (6) C35—C36—O6—C33 −47.5 (3)
C11—C12—C13—F8 −178.4 (3) C35—C36—O6—Cu1 107.8 (3)
F7—C12—C13—C14 −177.9 (3) C32—C31—S1—C34 −0.4 (3)
C11—C12—C13—C14 2.0 (6) C33—C34—S1—C31 0.5 (3)
F8—C13—C14—F9 −0.7 (6) S2A—C37A—C38A—O7A 177.3 (4)
C12—C13—C14—F9 178.9 (4) S2A—C37A—C38A—C39A −2.5 (4)
F8—C13—C14—C15 178.5 (3) O7A—C38A—C39A—C40A −179.5 (3)
C12—C13—C14—C15 −1.9 (6) C37A—C38A—C39A—C40A 0.3 (2)
F9—C14—C15—F10 0.2 (5) O7A—C38A—C39A—O8A 0.5 (3)
C13—C14—C15—F10 −179.0 (3) C37A—C38A—C39A—O8A −179.7 (2)
F9—C14—C15—C10 179.7 (3) O8A—C39A—C40A—S2A −178.3 (4)
C13—C14—C15—C10 0.5 (6) C38A—C39A—C40A—S2A 1.8 (4)
C11—C10—C15—F10 −179.8 (3) O7A—C41A—C42A—O8A 62.1 (9)
C9—C10—C15—F10 1.8 (5) C39A—C38A—O7A—C41A 16.2 (6)
C11—C10—C15—C14 0.8 (5) C37A—C38A—O7A—C41A −163.6 (5)
C9—C10—C15—C14 −177.6 (3) C42A—C41A—O7A—C38A −45.8 (8)
F11—C16—C17—F12 −0.4 (5) C40A—C39A—O8A—C42A −165.9 (6)
C21—C16—C17—F12 −179.4 (3) C38A—C39A—O8A—C42A 14.1 (6)
F11—C16—C17—C18 178.4 (3) C41A—C42A—O8A—C39A −44.6 (8)
C21—C16—C17—C18 −0.6 (5) C38A—C37A—S2A—C40A 3.0 (4)
F12—C17—C18—F13 −1.0 (5) C39A—C40A—S2A—C37A −2.8 (5)
C16—C17—C18—F13 −179.8 (3) S2B—C37B—C38B—O7B 177.9 (5)
F12—C17—C18—C19 178.9 (3) S2B—C37B—C38B—C39B −2.2 (5)
C16—C17—C18—C19 0.1 (5) C37B—C38B—C39B—O8B 179.6 (3)
F13—C18—C19—F14 −0.4 (5) O7B—C38B—C39B—O8B −0.5 (5)
C17—C18—C19—F14 179.7 (3) C37B—C38B—C39B—C40B −0.1 (3)
F13—C18—C19—C20 −179.8 (3) O7B—C38B—C39B—C40B 179.8 (4)
C17—C18—C19—C20 0.3 (5) O8B—C39B—C40B—S2B −177.2 (6)
F14—C19—C20—F15 −1.9 (5) C38B—C39B—C40B—S2B 2.5 (6)
C18—C19—C20—F15 177.5 (3) O7B—C41B—C42B—O8B 67.4 (17)
F14—C19—C20—C21 −179.6 (3) C37B—C38B—O7B—C41B −171.9 (10)
C18—C19—C20—C21 −0.1 (5) C39B—C38B—O7B—C41B 8.2 (11)
F15—C20—C21—C16 −177.9 (3) C42B—C41B—O7B—C38B −42.0 (16)
C19—C20—C21—C16 −0.4 (5) C40B—C39B—O8B—C42B −156.4 (10)
F15—C20—C21—C22 −1.0 (5) C38B—C39B—O8B—C42B 23.9 (10)
C19—C20—C21—C22 176.6 (3) C41B—C42B—O8B—C39B −53.7 (14)
F11—C16—C21—C20 −178.2 (3) C39B—C40B—S2B—C37B −3.1 (7)
C17—C16—C21—C20 0.8 (5) C38B—C37B—S2B—C40B 3.1 (7)
F11—C16—C21—C22 4.8 (5) S3—C43—C44—O9 179.3 (3)
C17—C16—C21—C22 −176.2 (3) S3—C43—C44—C45 −2.8 (5)
C20—C21—C22—O3 −124.5 (3) O9—C44—C45—C46 179.6 (4)
C16—C21—C22—O3 52.3 (4) C43—C44—C45—C46 1.7 (6)
C20—C21—C22—C23 54.3 (4) O9—C44—C45—O10 −0.1 (6)
C16—C21—C22—C23 −129.0 (3) C43—C44—C45—O10 −178.1 (4)
O3—C22—C23—C24 −3.4 (6) O10—C45—C46—S3 −179.9 (3)
C21—C22—C23—C24 178.0 (3) C44—C45—C46—S3 0.4 (6)
C22—C23—C24—O4 −6.9 (5) O9—C47—C48—O10 61.2 (4)
C22—C23—C24—C25 171.6 (3) C43—C44—O9—C47 −169.8 (4)
O4—C24—C25—C26 −42.2 (4) C45—C44—O9—C47 12.5 (5)
C23—C24—C25—C26 139.1 (3) C48—C47—O9—C44 −42.9 (4)
O4—C24—C25—C30 132.2 (3) C46—C45—O10—C48 −162.8 (5)
C23—C24—C25—C30 −46.4 (4) C44—C45—O10—C48 16.9 (5)
C30—C25—C26—F16 178.4 (3) C47—C48—O10—C45 −44.6 (5)
C24—C25—C26—F16 −6.8 (5) C45—C46—S3—C43 −1.7 (4)
C30—C25—C26—C27 0.4 (5) C44—C43—S3—C46 2.6 (4)
C24—C25—C26—C27 175.1 (3)