| S1—C1 | 1.6987 (13) | C7—H7C | 0.9800 |
| F1—C3 | 1.3373 (15) | C6'—C7' | 1.504 (14) |
| F2—C3 | 1.3364 (15) | C6'—H6'A | 0.9900 |
| F3—C3 | 1.3440 (15) | C6'—H6'B | 0.9900 |
| O1—C2 | 1.4123 (15) | C7'—H7'A | 0.9800 |
| O1—H1 | 0.853 (19) | C7'—H7'B | 0.9800 |
| O2—C5 | 1.2090 (15) | C7'—H7'C | 0.9800 |
| O3—C5 | 1.3279 (16) | C8—C9 | 1.5063 (17) |
| O3—C6 | 1.483 (3) | C8—H8A | 1.0000 |
| O3—C6' | 1.497 (9) | C9—C10 | 1.3927 (17) |
| O4—C12 | 1.3666 (15) | C9—C14 | 1.3939 (17) |
| O4—H4 | 0.835 (18) | C10—C11 | 1.3844 (17) |
| N1—C1 | 1.3551 (16) | C10—H10A | 0.9500 |
| N1—C2 | 1.4410 (16) | C11—C12 | 1.3917 (18) |
| N1—H1A | 0.855 (17) | C11—H11A | 0.9500 |
| N2—C1 | 1.3294 (16) | C12—C13 | 1.3940 (18) |
| N2—C8 | 1.4640 (16) | C13—C14 | 1.3849 (18) |
| N2—H2A | 0.814 (14) | C13—H13A | 0.9500 |
| C2—C3 | 1.5380 (18) | C14—H14A | 0.9500 |
| C2—C4 | 1.5413 (17) | O5—C15 | 1.4261 (16) |
| C4—C5 | 1.5149 (17) | O5—H5 | 0.8400 |
| C4—C8 | 1.5472 (17) | C15—C16 | 1.503 (2) |
| C4—H4A | 1.0000 | C15—H15A | 0.9900 |
| C6—C7 | 1.504 (4) | C15—H15B | 0.9900 |
| C6—H6A | 0.9900 | C16—H16A | 0.9800 |
| C6—H6B | 0.9900 | C16—H16B | 0.9800 |
| C7—H7A | 0.9800 | C16—H16C | 0.9800 |
| C7—H7B | 0.9800 | ||
| C2—O1—H1 | 107.7 (13) | O3—C6'—H6'A | 112.7 |
| C5—O3—C6 | 116.66 (15) | C7'—C6'—H6'A | 112.7 |
| C5—O3—C6' | 114.4 (4) | O3—C6'—H6'B | 112.7 |
| C6—O3—C6' | 26.4 (4) | C7'—C6'—H6'B | 112.7 |
| C12—O4—H4 | 108.2 (13) | H6'A—C6'—H6'B | 110.2 |
| C1—N1—C2 | 124.76 (11) | C6'—C7'—H7'A | 109.5 |
| C1—N1—H1A | 116.6 (11) | C6'—C7'—H7'B | 109.5 |
| C2—N1—H1A | 118.6 (11) | H7'A—C7'—H7'B | 109.5 |
| C1—N2—C8 | 123.93 (11) | C6'—C7'—H7'C | 109.5 |
| C1—N2—H2A | 114.8 (10) | H7'A—C7'—H7'C | 109.5 |
| C8—N2—H2A | 121.3 (10) | H7'B—C7'—H7'C | 109.5 |
| N2—C1—N1 | 118.24 (11) | N2—C8—C9 | 112.19 (10) |
| N2—C1—S1 | 120.92 (10) | N2—C8—C4 | 106.10 (10) |
| N1—C1—S1 | 120.84 (9) | C9—C8—C4 | 112.61 (10) |
| O1—C2—N1 | 109.49 (10) | N2—C8—H8A | 108.6 |
| O1—C2—C3 | 107.76 (10) | C9—C8—H8A | 108.6 |
| N1—C2—C3 | 107.48 (10) | C4—C8—H8A | 108.6 |
| O1—C2—C4 | 112.54 (10) | C10—C9—C14 | 118.48 (12) |
| N1—C2—C4 | 108.72 (10) | C10—C9—C8 | 118.55 (11) |
| C3—C2—C4 | 110.72 (10) | C14—C9—C8 | 122.83 (11) |
| F2—C3—F1 | 107.49 (10) | C11—C10—C9 | 121.06 (12) |
| F2—C3—F3 | 106.79 (10) | C11—C10—H10A | 119.5 |
| F1—C3—F3 | 107.01 (11) | C9—C10—H10A | 119.5 |
| F2—C3—C2 | 111.90 (11) | C10—C11—C12 | 119.94 (12) |
| F1—C3—C2 | 112.59 (10) | C10—C11—H11A | 120.0 |
| F3—C3—C2 | 110.75 (10) | C12—C11—H11A | 120.0 |
| C5—C4—C2 | 112.57 (10) | O4—C12—C11 | 122.09 (12) |
| C5—C4—C8 | 108.75 (10) | O4—C12—C13 | 118.32 (12) |
| C2—C4—C8 | 107.24 (10) | C11—C12—C13 | 119.58 (12) |
| C5—C4—H4A | 109.4 | C14—C13—C12 | 119.94 (12) |
| C2—C4—H4A | 109.4 | C14—C13—H13A | 120.0 |
| C8—C4—H4A | 109.4 | C12—C13—H13A | 120.0 |
| O2—C5—O3 | 124.85 (12) | C13—C14—C9 | 120.96 (12) |
| O2—C5—C4 | 124.23 (12) | C13—C14—H14A | 119.5 |
| O3—C5—C4 | 110.86 (11) | C9—C14—H14A | 119.5 |
| O3—C6—C7 | 108.6 (2) | C15—O5—H5 | 109.5 |
| O3—C6—H6A | 110.0 | O5—C15—C16 | 108.56 (13) |
| C7—C6—H6A | 110.0 | O5—C15—H15A | 110.0 |
| O3—C6—H6B | 110.0 | C16—C15—H15A | 110.0 |
| C7—C6—H6B | 110.0 | O5—C15—H15B | 110.0 |
| H6A—C6—H6B | 108.4 | C16—C15—H15B | 110.0 |
| C6—C7—H7A | 109.5 | H15A—C15—H15B | 108.4 |
| C6—C7—H7B | 109.5 | C15—C16—H16A | 109.5 |
| H7A—C7—H7B | 109.5 | C15—C16—H16B | 109.5 |
| C6—C7—H7C | 109.5 | H16A—C16—H16B | 109.5 |
| H7A—C7—H7C | 109.5 | C15—C16—H16C | 109.5 |
| H7B—C7—H7C | 109.5 | H16A—C16—H16C | 109.5 |
| O3—C6'—C7' | 95.3 (7) | H16B—C16—H16C | 109.5 |
| C8—N2—C1—N1 | 3.16 (18) | C8—C4—C5—O2 | −75.56 (15) |
| C8—N2—C1—S1 | −175.89 (9) | C2—C4—C5—O3 | −139.51 (11) |
| C2—N1—C1—N2 | 4.26 (18) | C8—C4—C5—O3 | 101.80 (12) |
| C2—N1—C1—S1 | −176.69 (9) | C5—O3—C6—C7 | 147.6 (2) |
| C1—N1—C2—O1 | −100.03 (14) | C6'—O3—C6—C7 | −120.7 (11) |
| C1—N1—C2—C3 | 143.19 (12) | C5—O3—C6'—C7' | 119.4 (7) |
| C1—N1—C2—C4 | 23.29 (16) | C6—O3—C6'—C7' | 18.2 (10) |
| O1—C2—C3—F2 | −59.19 (13) | C1—N2—C8—C9 | −159.43 (11) |
| N1—C2—C3—F2 | 58.73 (13) | C1—N2—C8—C4 | −36.07 (16) |
| C4—C2—C3—F2 | 177.35 (10) | C5—C4—C8—N2 | −178.07 (10) |
| O1—C2—C3—F1 | 179.61 (10) | C2—C4—C8—N2 | 59.94 (12) |
| N1—C2—C3—F1 | −62.47 (13) | C5—C4—C8—C9 | −54.97 (13) |
| C4—C2—C3—F1 | 56.15 (14) | C2—C4—C8—C9 | −176.96 (10) |
| O1—C2—C3—F3 | 59.84 (13) | N2—C8—C9—C10 | −141.94 (12) |
| N1—C2—C3—F3 | 177.76 (10) | C4—C8—C9—C10 | 98.43 (13) |
| C4—C2—C3—F3 | −63.63 (14) | N2—C8—C9—C14 | 42.35 (16) |
| O1—C2—C4—C5 | −52.75 (14) | C4—C8—C9—C14 | −77.28 (15) |
| N1—C2—C4—C5 | −174.22 (10) | C14—C9—C10—C11 | 1.30 (18) |
| C3—C2—C4—C5 | 67.91 (13) | C8—C9—C10—C11 | −174.60 (11) |
| O1—C2—C4—C8 | 66.82 (13) | C9—C10—C11—C12 | −1.85 (19) |
| N1—C2—C4—C8 | −54.65 (13) | C10—C11—C12—O4 | −178.99 (12) |
| C3—C2—C4—C8 | −172.52 (10) | C10—C11—C12—C13 | 0.62 (19) |
| C6—O3—C5—O2 | 11.0 (3) | O4—C12—C13—C14 | −179.24 (12) |
| C6'—O3—C5—O2 | −18.2 (6) | C11—C12—C13—C14 | 1.14 (19) |
| C6—O3—C5—C4 | −166.3 (2) | C12—C13—C14—C9 | −1.7 (2) |
| C6'—O3—C5—C4 | 164.5 (6) | C10—C9—C14—C13 | 0.48 (19) |
| C2—C4—C5—O2 | 43.13 (17) | C8—C9—C14—C13 | 176.20 (12) |