| Br1—C24 | 1.898 (2) | C24—C25 | 1.388 (4) |
| S1—C2 | 1.703 (2) | C25—C26 | 1.390 (4) |
| S1—C5 | 1.731 (2) | C31—C32 | 1.532 (3) |
| S2—C6 | 1.762 (2) | C32—C33 | 1.523 (3) |
| S2—C12 | 1.733 (2) | C33—C34 | 1.526 (3) |
| S3—C2 | 1.759 (2) | C34—C35 | 1.521 (3) |
| S3—C31 | 1.819 (2) | C35—C36 | 1.503 (3) |
| O1—C31 | 1.412 (3) | C37—C38 | 1.499 (3) |
| O1—C35 | 1.436 (3) | C39—C40 | 1.494 (4) |
| O2—C32 | 1.441 (3) | C41—C42 | 1.490 (4) |
| O2—C37 | 1.348 (3) | C43—C44 | 1.492 (4) |
| O3—C33 | 1.439 (3) | N2—H01 | 0.86 (3) |
| O3—C39 | 1.361 (3) | N2—H02 | 0.86 (3) |
| O4—C34 | 1.442 (3) | C8—H8 | 0.9500 |
| O4—C41 | 1.364 (3) | C9—H9 | 0.9500 |
| O5—C36 | 1.443 (3) | C10—H10 | 0.9500 |
| O5—C43 | 1.338 (3) | C11—H11 | 0.9500 |
| O6—C37 | 1.196 (3) | C22—H22 | 0.9500 |
| O7—C39 | 1.194 (4) | C23—H23 | 0.9500 |
| O8—C41 | 1.205 (4) | C25—H25 | 0.9500 |
| O9—C43 | 1.210 (3) | C26—H26 | 0.9500 |
| O10—C13 | 1.237 (3) | C31—H31 | 1.0000 |
| N1—C6 | 1.308 (3) | C32—H32 | 1.0000 |
| N1—C7 | 1.390 (3) | C33—H33 | 1.0000 |
| N2—C4 | 1.343 (3) | C34—H34 | 1.0000 |
| C2—C3 | 1.389 (3) | C35—H35 | 1.0000 |
| C3—C4 | 1.442 (3) | C36—H36A | 0.9900 |
| C3—C6 | 1.457 (3) | C36—H36B | 0.9900 |
| C4—C5 | 1.406 (3) | C38—H38A | 0.9800 |
| C5—C13 | 1.446 (3) | C38—H38B | 0.9800 |
| C7—C8 | 1.398 (3) | C38—H38C | 0.9800 |
| C7—C12 | 1.404 (3) | C40—H40A | 0.9800 |
| C8—C9 | 1.392 (3) | C40—H40B | 0.9800 |
| C9—C10 | 1.402 (4) | C40—H40C | 0.9800 |
| C10—C11 | 1.382 (4) | C42—H42A | 0.9800 |
| C11—C12 | 1.394 (3) | C42—H42B | 0.9800 |
| C13—C21 | 1.500 (3) | C42—H42C | 0.9800 |
| C21—C22 | 1.394 (4) | C44—H44A | 0.9800 |
| C21—C26 | 1.396 (3) | C44—H44B | 0.9800 |
| C22—C23 | 1.394 (3) | C44—H44C | 0.9800 |
| C23—C24 | 1.388 (3) | ||
| C2—S1—C5 | 92.15 (12) | O4—C41—C42 | 111.4 (2) |
| C12—S2—C6 | 88.99 (12) | O8—C41—O4 | 122.8 (3) |
| C2—S3—C31 | 98.36 (11) | O8—C41—C42 | 125.7 (3) |
| C31—O1—C35 | 110.22 (17) | O5—C43—C44 | 111.4 (2) |
| C37—O2—C32 | 119.22 (19) | O9—C43—O5 | 122.8 (3) |
| C39—O3—C33 | 117.1 (2) | O9—C43—C44 | 125.8 (3) |
| C41—O4—C34 | 117.1 (2) | C4—N2—H01 | 121 (2) |
| C43—O5—C36 | 115.6 (2) | C4—N2—H02 | 116 (3) |
| C6—N1—C7 | 111.1 (2) | H01—N2—H02 | 123 (3) |
| S1—C2—S3 | 116.88 (14) | C9—C8—H8 | 120.8 |
| C3—C2—S1 | 113.32 (18) | C7—C8—H8 | 120.8 |
| C3—C2—S3 | 129.80 (17) | C8—C9—H9 | 119.5 |
| C2—C3—C4 | 111.2 (2) | C10—C9—H9 | 119.5 |
| C2—C3—C6 | 126.7 (2) | C11—C10—H10 | 119.5 |
| C4—C3—C6 | 122.0 (2) | C9—C10—H10 | 119.5 |
| N2—C4—C3 | 124.6 (2) | C10—C11—H11 | 120.9 |
| N2—C4—C5 | 123.3 (2) | C12—C11—H11 | 120.9 |
| C5—C4—C3 | 112.0 (2) | C21—C22—H22 | 119.7 |
| C4—C5—S1 | 111.20 (17) | C23—C22—H22 | 119.7 |
| C4—C5—C13 | 125.6 (2) | C24—C23—H23 | 120.8 |
| C13—C5—S1 | 123.20 (18) | C22—C23—H23 | 120.8 |
| N1—C6—S2 | 115.18 (17) | C24—C25—H25 | 120.5 |
| N1—C6—C3 | 122.2 (2) | C26—C25—H25 | 120.5 |
| C3—C6—S2 | 122.57 (18) | C25—C26—H26 | 120.0 |
| N1—C7—C8 | 125.2 (2) | C21—C26—H26 | 120.0 |
| N1—C7—C12 | 114.8 (2) | O1—C31—H31 | 109.8 |
| C8—C7—C12 | 120.0 (2) | C32—C31—H31 | 109.8 |
| C9—C8—C7 | 118.4 (2) | S3—C31—H31 | 109.8 |
| C8—C9—C10 | 121.0 (2) | O2—C32—H32 | 111.2 |
| C11—C10—C9 | 121.0 (2) | C33—C32—H32 | 111.2 |
| C10—C11—C12 | 118.2 (2) | C31—C32—H32 | 111.2 |
| C7—C12—S2 | 109.94 (17) | O3—C33—H33 | 108.5 |
| C11—C12—S2 | 128.6 (2) | C32—C33—H33 | 108.5 |
| C11—C12—C7 | 121.5 (2) | C34—C33—H33 | 108.5 |
| O10—C13—C5 | 121.9 (2) | O4—C34—H34 | 109.5 |
| O10—C13—C21 | 120.4 (2) | C35—C34—H34 | 109.5 |
| C5—C13—C21 | 117.7 (2) | C33—C34—H34 | 109.5 |
| C22—C21—C13 | 119.8 (2) | O1—C35—H35 | 108.8 |
| C22—C21—C26 | 119.8 (2) | C36—C35—H35 | 108.8 |
| C26—C21—C13 | 120.4 (2) | C34—C35—H35 | 108.8 |
| C21—C22—C23 | 120.6 (2) | O5—C36—H36A | 110.5 |
| C24—C23—C22 | 118.4 (2) | C35—C36—H36A | 110.5 |
| C23—C24—Br1 | 118.1 (2) | O5—C36—H36B | 110.5 |
| C23—C24—C25 | 122.0 (2) | C35—C36—H36B | 110.5 |
| C25—C24—Br1 | 119.82 (19) | H36A—C36—H36B | 108.7 |
| C24—C25—C26 | 119.0 (2) | C37—C38—H38A | 109.5 |
| C25—C26—C21 | 120.1 (2) | C37—C38—H38B | 109.5 |
| O1—C31—S3 | 108.36 (15) | H38A—C38—H38B | 109.5 |
| O1—C31—C32 | 110.05 (18) | C37—C38—H38C | 109.5 |
| C32—C31—S3 | 109.08 (16) | H38A—C38—H38C | 109.5 |
| O2—C32—C31 | 107.04 (18) | H38B—C38—H38C | 109.5 |
| O2—C32—C33 | 105.88 (18) | C39—C40—H40A | 109.5 |
| C33—C32—C31 | 110.08 (19) | C39—C40—H40B | 109.5 |
| O3—C33—C32 | 106.6 (2) | H40A—C40—H40B | 109.5 |
| O3—C33—C34 | 110.14 (19) | C39—C40—H40C | 109.5 |
| C32—C33—C34 | 114.36 (19) | H40A—C40—H40C | 109.5 |
| O4—C34—C33 | 109.2 (2) | H40B—C40—H40C | 109.5 |
| O4—C34—C35 | 111.1 (2) | C41—C42—H42A | 109.5 |
| C35—C34—C33 | 108.05 (19) | C41—C42—H42B | 109.5 |
| O1—C35—C34 | 109.6 (2) | H42A—C42—H42B | 109.5 |
| O1—C35—C36 | 107.2 (2) | C41—C42—H42C | 109.5 |
| C36—C35—C34 | 113.5 (2) | H42A—C42—H42C | 109.5 |
| O5—C36—C35 | 106.3 (2) | H42B—C42—H42C | 109.5 |
| O2—C37—C38 | 109.8 (2) | C43—C44—H44A | 109.5 |
| O6—C37—O2 | 124.0 (2) | C43—C44—H44B | 109.5 |
| O6—C37—C38 | 126.1 (2) | H44A—C44—H44B | 109.5 |
| O3—C39—C40 | 109.7 (2) | C43—C44—H44C | 109.5 |
| O7—C39—O3 | 123.3 (2) | H44A—C44—H44C | 109.5 |
| O7—C39—C40 | 127.0 (3) | H44B—C44—H44C | 109.5 |
| Br1—C24—C25—C26 | −176.89 (19) | C7—N1—C6—S2 | 1.4 (2) |
| S1—C2—C3—C4 | −2.1 (2) | C7—N1—C6—C3 | 179.0 (2) |
| S1—C2—C3—C6 | 174.13 (19) | C7—C8—C9—C10 | −0.7 (3) |
| S1—C5—C13—O10 | −171.04 (18) | C8—C7—C12—S2 | −179.43 (18) |
| S1—C5—C13—C21 | 10.0 (3) | C8—C7—C12—C11 | −0.6 (3) |
| S3—C2—C3—C4 | 178.18 (17) | C8—C9—C10—C11 | −0.2 (4) |
| S3—C2—C3—C6 | −5.6 (4) | C9—C10—C11—C12 | 0.7 (4) |
| S3—C31—C32—O2 | −73.6 (2) | C10—C11—C12—S2 | 178.28 (19) |
| S3—C31—C32—C33 | 171.81 (16) | C10—C11—C12—C7 | −0.3 (4) |
| O1—C31—C32—O2 | 167.69 (18) | C12—S2—C6—N1 | −1.70 (18) |
| O1—C31—C32—C33 | 53.1 (2) | C12—S2—C6—C3 | −179.36 (19) |
| O1—C35—C36—O5 | 70.6 (3) | C12—C7—C8—C9 | 1.1 (3) |
| O2—C32—C33—O3 | 76.8 (2) | C13—C21—C22—C23 | 179.7 (2) |
| O2—C32—C33—C34 | −161.3 (2) | C13—C21—C26—C25 | 178.3 (2) |
| O3—C33—C34—O4 | 47.2 (2) | C21—C22—C23—C24 | 2.3 (4) |
| O3—C33—C34—C35 | 168.1 (2) | C22—C21—C26—C25 | −2.6 (4) |
| O4—C34—C35—O1 | 61.9 (2) | C22—C23—C24—Br1 | 174.97 (18) |
| O4—C34—C35—C36 | −58.0 (3) | C22—C23—C24—C25 | −3.3 (4) |
| O10—C13—C21—C22 | −123.4 (3) | C23—C24—C25—C26 | 1.4 (4) |
| O10—C13—C21—C26 | 55.7 (3) | C24—C25—C26—C21 | 1.6 (4) |
| N1—C7—C8—C9 | −177.1 (2) | C26—C21—C22—C23 | 0.6 (3) |
| N1—C7—C12—S2 | −1.1 (2) | C31—S3—C2—S1 | 105.40 (14) |
| N1—C7—C12—C11 | 177.7 (2) | C31—S3—C2—C3 | −74.9 (2) |
| N2—C4—C5—S1 | 178.69 (18) | C31—O1—C35—C34 | 69.4 (2) |
| N2—C4—C5—C13 | −3.7 (4) | C31—O1—C35—C36 | −166.9 (2) |
| C2—S1—C5—C4 | 1.97 (18) | C31—C32—C33—O3 | −167.85 (18) |
| C2—S1—C5—C13 | −175.7 (2) | C31—C32—C33—C34 | −45.9 (3) |
| C2—S3—C31—O1 | −66.64 (17) | C32—O2—C37—O6 | 2.7 (3) |
| C2—S3—C31—C32 | 173.56 (15) | C32—O2—C37—C38 | −176.21 (19) |
| C2—C3—C4—N2 | −178.6 (2) | C32—C33—C34—O4 | −72.8 (2) |
| C2—C3—C4—C5 | 3.6 (3) | C32—C33—C34—C35 | 48.1 (3) |
| C2—C3—C6—S2 | −4.9 (3) | C33—O3—C39—O7 | 0.9 (4) |
| C2—C3—C6—N1 | 177.6 (2) | C33—O3—C39—C40 | −177.5 (2) |
| C3—C4—C5—S1 | −3.5 (2) | C33—C34—C35—O1 | −57.9 (3) |
| C3—C4—C5—C13 | 174.1 (2) | C33—C34—C35—C36 | −177.7 (2) |
| C4—C3—C6—S2 | 170.96 (17) | C34—O4—C41—O8 | −5.0 (4) |
| C4—C3—C6—N1 | −6.5 (3) | C34—O4—C41—C42 | 174.8 (2) |
| C4—C5—C13—O10 | 11.6 (4) | C34—C35—C36—O5 | −168.2 (2) |
| C4—C5—C13—C21 | −167.4 (2) | C35—O1—C31—S3 | 174.79 (15) |
| C5—S1—C2—S3 | 179.85 (14) | C35—O1—C31—C32 | −66.0 (2) |
| C5—S1—C2—C3 | 0.13 (18) | C36—O5—C43—O9 | −1.6 (4) |
| C5—C13—C21—C22 | 55.6 (3) | C36—O5—C43—C44 | 178.8 (2) |
| C5—C13—C21—C26 | −125.3 (2) | C37—O2—C32—C31 | 119.2 (2) |
| C6—S2—C12—C7 | 1.47 (17) | C37—O2—C32—C33 | −123.3 (2) |
| C6—S2—C12—C11 | −177.2 (2) | C39—O3—C33—C32 | −132.7 (2) |
| C6—N1—C7—C8 | 178.1 (2) | C39—O3—C33—C34 | 102.8 (2) |
| C6—N1—C7—C12 | −0.2 (3) | C41—O4—C34—C33 | −136.2 (2) |
| C6—C3—C4—N2 | 4.9 (3) | C41—O4—C34—C35 | 104.8 (3) |
| C6—C3—C4—C5 | −172.8 (2) | C43—O5—C36—C35 | −160.4 (2) |