| S1—N1 | 1.6952 (14) | C20—C21 | 1.388 (3) |
| S1—C4 | 1.8240 (19) | C2—H2A | 1.0000 |
| O1—C1 | 1.209 (2) | C4—H4A | 1.0000 |
| O2—C1 | 1.367 (2) | C5—H5A | 0.9800 |
| O2—C3 | 1.466 (2) | C5—H5B | 0.9800 |
| N1—C1 | 1.361 (2) | C5—H5C | 0.9800 |
| N1—C2 | 1.471 (2) | C6—H6A | 0.9800 |
| C2—C7 | 1.541 (3) | C6—H6B | 0.9800 |
| C2—C3 | 1.555 (2) | C6—H6C | 0.9800 |
| C3—C16 | 1.517 (3) | C7—H7A | 1.0000 |
| C3—C10 | 1.537 (3) | C8—H8A | 0.9800 |
| C4—C5 | 1.519 (3) | C8—H8B | 0.9800 |
| C4—C6 | 1.525 (3) | C8—H8C | 0.9800 |
| C7—C8 | 1.528 (3) | C9—H9A | 0.9800 |
| C7—C9 | 1.537 (2) | C9—H9B | 0.9800 |
| C10—C15 | 1.388 (3) | C9—H9C | 0.9800 |
| C10—C11 | 1.393 (3) | C11—H11A | 0.9500 |
| C11—C12 | 1.385 (3) | C12—H12A | 0.9500 |
| C12—C13 | 1.383 (3) | C13—H13A | 0.9500 |
| C13—C14 | 1.384 (3) | C14—H14A | 0.9500 |
| C14—C15 | 1.387 (3) | C15—H15A | 0.9500 |
| C16—C17 | 1.395 (2) | C17—H17A | 0.9500 |
| C16—C21 | 1.395 (3) | C18—H18A | 0.9500 |
| C17—C18 | 1.387 (3) | C19—H19A | 0.9500 |
| C18—C19 | 1.385 (3) | C20—H20A | 0.9500 |
| C19—C20 | 1.384 (3) | C21—H21A | 0.9500 |
| N1—S1—C4 | 102.07 (8) | C4—C5—H5B | 109.5 |
| C1—O2—C3 | 108.25 (12) | H5A—C5—H5B | 109.5 |
| C1—N1—C2 | 111.72 (13) | C4—C5—H5C | 109.5 |
| C1—N1—S1 | 123.04 (12) | H5A—C5—H5C | 109.5 |
| C2—N1—S1 | 124.82 (11) | H5B—C5—H5C | 109.5 |
| O1—C1—N1 | 129.76 (16) | C4—C6—H6A | 109.5 |
| O1—C1—O2 | 121.74 (15) | C4—C6—H6B | 109.5 |
| N1—C1—O2 | 108.50 (14) | H6A—C6—H6B | 109.5 |
| N1—C2—C7 | 113.74 (14) | C4—C6—H6C | 109.5 |
| N1—C2—C3 | 98.05 (13) | H6A—C6—H6C | 109.5 |
| C7—C2—C3 | 115.78 (14) | H6B—C6—H6C | 109.5 |
| O2—C3—C16 | 108.72 (14) | C8—C7—H7A | 107.1 |
| O2—C3—C10 | 106.96 (14) | C9—C7—H7A | 107.1 |
| C16—C3—C10 | 109.14 (14) | C2—C7—H7A | 107.1 |
| O2—C3—C2 | 102.07 (12) | C7—C8—H8A | 109.5 |
| C16—C3—C2 | 115.48 (15) | C7—C8—H8B | 109.5 |
| C10—C3—C2 | 113.81 (15) | H8A—C8—H8B | 109.5 |
| C5—C4—C6 | 112.33 (16) | C7—C8—H8C | 109.5 |
| C5—C4—S1 | 111.71 (13) | H8A—C8—H8C | 109.5 |
| C6—C4—S1 | 105.32 (14) | H8B—C8—H8C | 109.5 |
| C8—C7—C9 | 109.46 (15) | C7—C9—H9A | 109.5 |
| C8—C7—C2 | 114.11 (15) | C7—C9—H9B | 109.5 |
| C9—C7—C2 | 111.60 (15) | H9A—C9—H9B | 109.5 |
| C15—C10—C11 | 118.71 (17) | C7—C9—H9C | 109.5 |
| C15—C10—C3 | 124.17 (16) | H9A—C9—H9C | 109.5 |
| C11—C10—C3 | 116.97 (17) | H9B—C9—H9C | 109.5 |
| C12—C11—C10 | 120.71 (19) | C12—C11—H11A | 119.6 |
| C13—C12—C11 | 120.3 (2) | C10—C11—H11A | 119.6 |
| C12—C13—C14 | 119.21 (19) | C13—C12—H12A | 119.8 |
| C13—C14—C15 | 120.7 (2) | C11—C12—H12A | 119.8 |
| C14—C15—C10 | 120.31 (18) | C12—C13—H13A | 120.4 |
| C17—C16—C21 | 118.85 (17) | C14—C13—H13A | 120.4 |
| C17—C16—C3 | 118.63 (16) | C13—C14—H14A | 119.6 |
| C21—C16—C3 | 122.49 (15) | C15—C14—H14A | 119.6 |
| C18—C17—C16 | 120.67 (18) | C14—C15—H15A | 119.8 |
| C19—C18—C17 | 120.29 (18) | C10—C15—H15A | 119.8 |
| C18—C19—C20 | 119.23 (17) | C18—C17—H17A | 119.7 |
| C19—C20—C21 | 121.05 (19) | C16—C17—H17A | 119.7 |
| C20—C21—C16 | 119.90 (18) | C19—C18—H18A | 119.9 |
| N1—C2—H2A | 109.6 | C17—C18—H18A | 119.9 |
| C7—C2—H2A | 109.6 | C18—C19—H19A | 120.4 |
| C3—C2—H2A | 109.6 | C20—C19—H19A | 120.4 |
| C5—C4—H4A | 109.1 | C19—C20—H20A | 119.5 |
| C6—C4—H4A | 109.1 | C21—C20—H20A | 119.5 |
| S1—C4—H4A | 109.1 | C20—C21—H21A | 120.0 |
| C4—C5—H5A | 109.5 | C16—C21—H21A | 120.0 |
| C4—S1—N1—C1 | 94.18 (16) | C16—C3—C10—C15 | 103.39 (18) |
| C4—S1—N1—C2 | −93.83 (15) | C2—C3—C10—C15 | −27.2 (2) |
| C2—N1—C1—O1 | −170.44 (19) | O2—C3—C10—C11 | 45.47 (19) |
| S1—N1—C1—O1 | 2.5 (3) | C16—C3—C10—C11 | −71.98 (19) |
| C2—N1—C1—O2 | 8.9 (2) | C2—C3—C10—C11 | 157.40 (15) |
| S1—N1—C1—O2 | −178.19 (11) | C15—C10—C11—C12 | 0.7 (3) |
| C3—O2—C1—O1 | −166.32 (17) | C3—C10—C11—C12 | 176.36 (16) |
| C3—O2—C1—N1 | 14.3 (2) | C10—C11—C12—C13 | −0.5 (3) |
| C1—N1—C2—C7 | 96.89 (17) | C11—C12—C13—C14 | 0.3 (3) |
| S1—N1—C2—C7 | −75.89 (17) | C12—C13—C14—C15 | −0.4 (3) |
| C1—N1—C2—C3 | −25.94 (18) | C13—C14—C15—C10 | 0.7 (3) |
| S1—N1—C2—C3 | 161.28 (13) | C11—C10—C15—C14 | −0.8 (3) |
| C1—O2—C3—C16 | −152.32 (15) | C3—C10—C15—C14 | −176.10 (16) |
| C1—O2—C3—C10 | 89.95 (16) | O2—C3—C16—C17 | −173.21 (15) |
| C1—O2—C3—C2 | −29.84 (18) | C10—C3—C16—C17 | −56.9 (2) |
| N1—C2—C3—O2 | 31.85 (15) | C2—C3—C16—C17 | 72.8 (2) |
| C7—C2—C3—O2 | −89.47 (16) | O2—C3—C16—C21 | 5.0 (2) |
| N1—C2—C3—C16 | 149.59 (15) | C10—C3—C16—C21 | 121.36 (18) |
| C7—C2—C3—C16 | 28.3 (2) | C2—C3—C16—C21 | −108.93 (19) |
| N1—C2—C3—C10 | −83.01 (16) | C21—C16—C17—C18 | 0.1 (3) |
| C7—C2—C3—C10 | 155.67 (14) | C3—C16—C17—C18 | 178.38 (17) |
| N1—S1—C4—C5 | −76.73 (14) | C16—C17—C18—C19 | −0.7 (3) |
| N1—S1—C4—C6 | 161.06 (13) | C17—C18—C19—C20 | 1.1 (3) |
| N1—C2—C7—C8 | −44.64 (18) | C18—C19—C20—C21 | −0.9 (3) |
| C3—C2—C7—C8 | 67.84 (19) | C19—C20—C21—C16 | 0.2 (3) |
| N1—C2—C7—C9 | 80.09 (18) | C17—C16—C21—C20 | 0.2 (3) |
| C3—C2—C7—C9 | −167.43 (14) | C3—C16—C21—C20 | −178.05 (17) |
| O2—C3—C10—C15 | −139.16 (16) |