S1—C1 | 1.795 (4) | C23—H23 | 0.9500 |
S1—S2 | 2.0586 (13) | C24—C28 | 1.496 (6) |
S2—C8 | 1.798 (4) | C25—C26 | 1.455 (5) |
O1—C7 | 1.222 (4) | C27—H27A | 0.9800 |
O2—C7 | 1.312 (4) | C27—H27B | 0.9800 |
O2—H2o | 0.85 (4) | C27—H27C | 0.9800 |
O3—C14 | 1.224 (5) | C28—H28A | 0.9800 |
O4—C14 | 1.309 (4) | C28—H28B | 0.9800 |
O4—H4o | 0.84 (4) | C28—H28C | 0.9800 |
C1—C6 | 1.398 (5) | N3—C29 | 1.316 (5) |
C1—C2 | 1.409 (5) | N3—C40 | 1.360 (4) |
C2—C3 | 1.395 (5) | N4—C38 | 1.340 (5) |
C2—C7 | 1.506 (5) | N4—C39 | 1.365 (4) |
C3—C4 | 1.387 (5) | C29—C30 | 1.423 (5) |
C3—H3 | 0.9500 | C29—C41 | 1.500 (5) |
C4—C5 | 1.389 (5) | C30—C31 | 1.362 (5) |
C4—H4 | 0.9500 | C30—H30 | 0.9500 |
C5—C6 | 1.382 (5) | C31—C32 | 1.404 (5) |
C5—H5 | 0.9500 | C31—H31 | 0.9500 |
C6—H6 | 0.9500 | C32—C40 | 1.417 (5) |
C8—C13 | 1.393 (5) | C32—C33 | 1.424 (5) |
C8—C9 | 1.408 (5) | C33—C34 | 1.351 (6) |
C9—C10 | 1.392 (5) | C33—H33 | 0.9500 |
C9—C14 | 1.490 (5) | C34—C35 | 1.439 (5) |
C10—C11 | 1.383 (5) | C34—H34 | 0.9500 |
C10—H10 | 0.9500 | C35—C36 | 1.391 (5) |
C11—C12 | 1.386 (6) | C35—C39 | 1.425 (5) |
C11—H11 | 0.9500 | C36—C37 | 1.378 (6) |
C12—C13 | 1.385 (6) | C36—H36 | 0.9500 |
C12—H12 | 0.9500 | C37—C38 | 1.409 (5) |
C13—H13 | 0.9500 | C37—H37 | 0.9500 |
N1—C15 | 1.333 (5) | C38—C42 | 1.502 (5) |
N1—C26 | 1.357 (4) | C39—C40 | 1.439 (5) |
N2—C24 | 1.326 (5) | C41—H41A | 0.9800 |
N2—C25 | 1.351 (5) | C41—H41B | 0.9800 |
C15—C16 | 1.401 (5) | C41—H41C | 0.9800 |
C15—C27 | 1.509 (5) | C42—H42A | 0.9800 |
C16—C17 | 1.375 (5) | C42—H42B | 0.9800 |
C16—H16 | 0.9500 | C42—H42C | 0.9800 |
C17—C18 | 1.411 (5) | O5—C46 | 1.426 (7) |
C17—H17 | 0.9500 | O5—C43 | 1.436 (7) |
C18—C26 | 1.417 (5) | C43—C44 | 1.432 (7) |
C18—C19 | 1.429 (5) | C43—H43A | 0.9900 |
C19—C20 | 1.348 (6) | C43—H43B | 0.9900 |
C19—H19 | 0.9500 | C44—C45 | 1.512 (7) |
C20—C21 | 1.437 (5) | C44—H44A | 0.9900 |
C20—H20 | 0.9500 | C44—H44B | 0.9900 |
C21—C22 | 1.413 (6) | C45—C46 | 1.511 (7) |
C21—C25 | 1.419 (5) | C45—H45A | 0.9900 |
C22—C23 | 1.377 (6) | C45—H45B | 0.9900 |
C22—H22 | 0.9500 | C46—H46A | 0.9900 |
C23—C24 | 1.413 (6) | C46—H46B | 0.9900 |
C1—S1—S2 | 104.22 (12) | H27A—C27—H27B | 109.5 |
C8—S2—S1 | 104.28 (13) | C15—C27—H27C | 109.5 |
C7—O2—H2O | 113 (4) | H27A—C27—H27C | 109.5 |
C14—O4—H4O | 109 (3) | H27B—C27—H27C | 109.5 |
C6—C1—C2 | 118.3 (3) | C24—C28—H28A | 109.5 |
C6—C1—S1 | 121.3 (3) | C24—C28—H28B | 109.5 |
C2—C1—S1 | 120.3 (3) | H28A—C28—H28B | 109.5 |
C3—C2—C1 | 120.3 (3) | C24—C28—H28C | 109.5 |
C3—C2—C7 | 119.3 (3) | H28A—C28—H28C | 109.5 |
C1—C2—C7 | 120.4 (3) | H28B—C28—H28C | 109.5 |
C4—C3—C2 | 120.5 (3) | C29—N3—C40 | 119.1 (3) |
C4—C3—H3 | 119.7 | C38—N4—C39 | 119.2 (3) |
C2—C3—H3 | 119.7 | N3—C29—C30 | 122.1 (3) |
C3—C4—C5 | 119.3 (4) | N3—C29—C41 | 117.0 (3) |
C3—C4—H4 | 120.4 | C30—C29—C41 | 120.8 (3) |
C5—C4—H4 | 120.4 | C31—C30—C29 | 119.0 (4) |
C6—C5—C4 | 120.8 (3) | C31—C30—H30 | 120.5 |
C6—C5—H5 | 119.6 | C29—C30—H30 | 120.5 |
C4—C5—H5 | 119.6 | C30—C31—C32 | 120.3 (3) |
C5—C6—C1 | 120.8 (3) | C30—C31—H31 | 119.9 |
C5—C6—H6 | 119.6 | C32—C31—H31 | 119.9 |
C1—C6—H6 | 119.6 | C31—C32—C40 | 116.9 (3) |
O1—C7—O2 | 125.0 (3) | C31—C32—C33 | 123.2 (3) |
O1—C7—C2 | 122.0 (3) | C40—C32—C33 | 119.8 (4) |
O2—C7—C2 | 113.0 (3) | C34—C33—C32 | 121.6 (4) |
C13—C8—C9 | 119.1 (3) | C34—C33—H33 | 119.2 |
C13—C8—S2 | 121.2 (3) | C32—C33—H33 | 119.2 |
C9—C8—S2 | 119.7 (3) | C33—C34—C35 | 120.7 (4) |
C10—C9—C8 | 119.2 (3) | C33—C34—H34 | 119.6 |
C10—C9—C14 | 118.9 (3) | C35—C34—H34 | 119.6 |
C8—C9—C14 | 121.9 (3) | C36—C35—C39 | 118.2 (3) |
C11—C10—C9 | 121.2 (3) | C36—C35—C34 | 122.7 (3) |
C11—C10—H10 | 119.4 | C39—C35—C34 | 119.0 (4) |
C9—C10—H10 | 119.4 | C37—C36—C35 | 119.7 (4) |
C10—C11—C12 | 119.5 (4) | C37—C36—H36 | 120.2 |
C10—C11—H11 | 120.3 | C35—C36—H36 | 120.2 |
C12—C11—H11 | 120.3 | C36—C37—C38 | 119.6 (4) |
C13—C12—C11 | 120.2 (4) | C36—C37—H37 | 120.2 |
C13—C12—H12 | 119.9 | C38—C37—H37 | 120.2 |
C11—C12—H12 | 119.9 | N4—C38—C37 | 121.8 (3) |
C12—C13—C8 | 120.8 (3) | N4—C38—C42 | 116.9 (3) |
C12—C13—H13 | 119.6 | C37—C38—C42 | 121.3 (4) |
C8—C13—H13 | 119.6 | N4—C39—C35 | 121.5 (3) |
O3—C14—O4 | 124.6 (3) | N4—C39—C40 | 118.8 (3) |
O3—C14—C9 | 121.3 (3) | C35—C39—C40 | 119.7 (3) |
O4—C14—C9 | 114.0 (3) | N3—C40—C32 | 122.4 (3) |
C15—N1—C26 | 118.5 (3) | N3—C40—C39 | 118.5 (3) |
C24—N2—C25 | 118.3 (3) | C32—C40—C39 | 119.0 (3) |
N1—C15—C16 | 122.5 (3) | C29—C41—H41A | 109.5 |
N1—C15—C27 | 116.8 (3) | C29—C41—H41B | 109.5 |
C16—C15—C27 | 120.8 (4) | H41A—C41—H41B | 109.5 |
C17—C16—C15 | 119.6 (4) | C29—C41—H41C | 109.5 |
C17—C16—H16 | 120.2 | H41A—C41—H41C | 109.5 |
C15—C16—H16 | 120.2 | H41B—C41—H41C | 109.5 |
C16—C17—C18 | 119.6 (3) | C38—C42—H42A | 109.5 |
C16—C17—H17 | 120.2 | C38—C42—H42B | 109.5 |
C18—C17—H17 | 120.2 | H42A—C42—H42B | 109.5 |
C17—C18—C26 | 117.0 (3) | C38—C42—H42C | 109.5 |
C17—C18—C19 | 122.7 (3) | H42A—C42—H42C | 109.5 |
C26—C18—C19 | 120.3 (3) | H42B—C42—H42C | 109.5 |
C20—C19—C18 | 120.6 (4) | C46—O5—C43 | 108.4 (6) |
C20—C19—H19 | 119.7 | C44—C43—O5 | 106.4 (6) |
C18—C19—H19 | 119.7 | C44—C43—H43A | 110.5 |
C19—C20—C21 | 121.5 (4) | O5—C43—H43A | 110.5 |
C19—C20—H20 | 119.2 | C44—C43—H43B | 110.5 |
C21—C20—H20 | 119.2 | O5—C43—H43B | 110.5 |
C22—C21—C25 | 117.1 (4) | H43A—C43—H43B | 108.6 |
C22—C21—C20 | 123.1 (4) | C43—C44—C45 | 106.8 (6) |
C25—C21—C20 | 119.7 (4) | C43—C44—H44A | 110.4 |
C23—C22—C21 | 119.1 (4) | C45—C44—H44A | 110.4 |
C23—C22—H22 | 120.5 | C43—C44—H44B | 110.4 |
C21—C22—H22 | 120.5 | C45—C44—H44B | 110.4 |
C22—C23—C24 | 119.4 (4) | H44A—C44—H44B | 108.6 |
C22—C23—H23 | 120.3 | C46—C45—C44 | 102.4 (6) |
C24—C23—H23 | 120.3 | C46—C45—H45A | 111.3 |
N2—C24—C23 | 122.7 (4) | C44—C45—H45A | 111.3 |
N2—C24—C28 | 116.5 (4) | C46—C45—H45B | 111.3 |
C23—C24—C28 | 120.7 (4) | C44—C45—H45B | 111.3 |
N2—C25—C21 | 123.4 (3) | H45A—C45—H45B | 109.2 |
N2—C25—C26 | 118.0 (3) | O5—C46—C45 | 108.3 (6) |
C21—C25—C26 | 118.7 (3) | O5—C46—H46A | 110.0 |
N1—C26—C18 | 122.8 (3) | C45—C46—H46A | 110.0 |
N1—C26—C25 | 118.0 (3) | O5—C46—H46B | 110.0 |
C18—C26—C25 | 119.2 (3) | C45—C46—H46B | 110.0 |
C15—C27—H27A | 109.5 | H46A—C46—H46B | 108.4 |
C15—C27—H27B | 109.5 | ||
C1—S1—S2—C8 | 88.74 (17) | C24—N2—C25—C26 | −179.3 (3) |
S2—S1—C1—C6 | −18.7 (3) | C22—C21—C25—N2 | −0.1 (5) |
S2—S1—C1—C2 | 160.5 (2) | C20—C21—C25—N2 | −177.7 (3) |
C6—C1—C2—C3 | −1.8 (5) | C22—C21—C25—C26 | 178.6 (3) |
S1—C1—C2—C3 | 179.0 (3) | C20—C21—C25—C26 | 1.0 (5) |
C6—C1—C2—C7 | −178.2 (3) | C15—N1—C26—C18 | −0.2 (5) |
S1—C1—C2—C7 | 2.6 (4) | C15—N1—C26—C25 | 179.7 (3) |
C1—C2—C3—C4 | 0.7 (6) | C17—C18—C26—N1 | −0.5 (5) |
C7—C2—C3—C4 | 177.1 (3) | C19—C18—C26—N1 | 179.3 (3) |
C2—C3—C4—C5 | −0.1 (6) | C17—C18—C26—C25 | 179.7 (3) |
C3—C4—C5—C6 | 0.7 (6) | C19—C18—C26—C25 | −0.5 (5) |
C4—C5—C6—C1 | −1.9 (6) | N2—C25—C26—N1 | −1.4 (5) |
C2—C1—C6—C5 | 2.4 (5) | C21—C25—C26—N1 | 179.9 (3) |
S1—C1—C6—C5 | −178.4 (3) | N2—C25—C26—C18 | 178.5 (3) |
C3—C2—C7—O1 | −157.5 (4) | C21—C25—C26—C18 | −0.2 (5) |
C1—C2—C7—O1 | 19.0 (5) | C40—N3—C29—C30 | −0.9 (5) |
C3—C2—C7—O2 | 21.9 (5) | C40—N3—C29—C41 | 178.2 (3) |
C1—C2—C7—O2 | −161.7 (3) | N3—C29—C30—C31 | 2.7 (6) |
S1—S2—C8—C13 | −15.5 (3) | C41—C29—C30—C31 | −176.5 (4) |
S1—S2—C8—C9 | 165.0 (2) | C29—C30—C31—C32 | −1.5 (6) |
C13—C8—C9—C10 | 0.2 (5) | C30—C31—C32—C40 | −1.1 (5) |
S2—C8—C9—C10 | 179.7 (3) | C30—C31—C32—C33 | 175.7 (4) |
C13—C8—C9—C14 | −178.0 (3) | C31—C32—C33—C34 | −178.3 (4) |
S2—C8—C9—C14 | 1.4 (4) | C40—C32—C33—C34 | −1.5 (6) |
C8—C9—C10—C11 | −2.3 (5) | C32—C33—C34—C35 | −1.1 (6) |
C14—C9—C10—C11 | 176.0 (3) | C33—C34—C35—C36 | 179.4 (4) |
C9—C10—C11—C12 | 2.9 (6) | C33—C34—C35—C39 | 1.6 (6) |
C10—C11—C12—C13 | −1.6 (6) | C39—C35—C36—C37 | −1.5 (5) |
C11—C12—C13—C8 | −0.5 (6) | C34—C35—C36—C37 | −179.3 (4) |
C9—C8—C13—C12 | 1.1 (5) | C35—C36—C37—C38 | 1.2 (6) |
S2—C8—C13—C12 | −178.4 (3) | C39—N4—C38—C37 | −0.4 (5) |
C10—C9—C14—O3 | −160.7 (3) | C39—N4—C38—C42 | 179.7 (3) |
C8—C9—C14—O3 | 17.6 (5) | C36—C37—C38—N4 | −0.2 (6) |
C10—C9—C14—O4 | 18.5 (5) | C36—C37—C38—C42 | 179.7 (4) |
C8—C9—C14—O4 | −163.2 (3) | C38—N4—C39—C35 | 0.0 (5) |
C26—N1—C15—C16 | 0.7 (5) | C38—N4—C39—C40 | 178.4 (3) |
C26—N1—C15—C27 | −179.9 (3) | C36—C35—C39—N4 | 0.9 (5) |
N1—C15—C16—C17 | −0.6 (6) | C34—C35—C39—N4 | 178.8 (3) |
C27—C15—C16—C17 | −179.9 (4) | C36—C35—C39—C40 | −177.4 (3) |
C15—C16—C17—C18 | −0.1 (5) | C34—C35—C39—C40 | 0.4 (5) |
C16—C17—C18—C26 | 0.6 (5) | C29—N3—C40—C32 | −1.9 (5) |
C16—C17—C18—C19 | −179.2 (4) | C29—N3—C40—C39 | −179.5 (3) |
C17—C18—C19—C20 | −179.6 (4) | C31—C32—C40—N3 | 3.0 (5) |
C26—C18—C19—C20 | 0.6 (6) | C33—C32—C40—N3 | −174.0 (3) |
C18—C19—C20—C21 | 0.2 (6) | C31—C32—C40—C39 | −179.4 (3) |
C19—C20—C21—C22 | −178.5 (4) | C33—C32—C40—C39 | 3.6 (5) |
C19—C20—C21—C25 | −1.0 (6) | N4—C39—C40—N3 | −3.7 (5) |
C25—C21—C22—C23 | 0.9 (6) | C35—C39—C40—N3 | 174.7 (3) |
C20—C21—C22—C23 | 178.5 (4) | N4—C39—C40—C32 | 178.6 (3) |
C21—C22—C23—C24 | −1.1 (6) | C35—C39—C40—C32 | −3.0 (5) |
C25—N2—C24—C23 | 0.4 (5) | C46—O5—C43—C44 | −23.0 (9) |
C25—N2—C24—C28 | 178.7 (3) | O5—C43—C44—C45 | 28.7 (9) |
C22—C23—C24—N2 | 0.4 (6) | C43—C44—C45—C46 | −22.9 (9) |
C22—C23—C24—C28 | −177.8 (4) | C43—O5—C46—C45 | 8.1 (9) |
C24—N2—C25—C21 | −0.6 (5) | C44—C45—C46—O5 | 8.9 (8) |