| CO1—N4 | 1.892 (4) | C8—H8 | 0.9500 |
| CO1—N1 | 1.893 (4) | C10—C15 | 1.408 (7) |
| CO1—O1 | 1.927 (4) | C10—C11 | 1.421 (7) |
| CO1—O3 | 1.962 (3) | C11—C12 | 1.376 (8) |
| CO1—S2 | 2.2247 (15) | C12—C13 | 1.394 (8) |
| CO1—S1 | 2.2254 (15) | C12—H12 | 0.9500 |
| CO2—N10 | 1.897 (5) | C13—C14 | 1.369 (8) |
| CO2—N7 | 1.902 (5) | C13—H13 | 0.9500 |
| CO2—O5 | 1.909 (4) | C14—C15 | 1.414 (8) |
| CO2—O7 | 1.954 (4) | C14—H14 | 0.9500 |
| CO2—S3 | 2.2202 (19) | C15—C17 | 1.434 (7) |
| CO2—S4 | 2.2269 (17) | C16—H16A | 0.9800 |
| S1—C9 | 1.718 (5) | C16—H16B | 0.9800 |
| S2—C18 | 1.711 (5) | C16—H16C | 0.9800 |
| S3—C27 | 1.711 (7) | C17—H17 | 0.9500 |
| S4—C36 | 1.710 (7) | C19—C20 | 1.420 (9) |
| S5—O9 | 1.437 (4) | C19—C24 | 1.423 (9) |
| S5—O10 | 1.442 (4) | C20—C21 | 1.365 (9) |
| S5—O11 | 1.453 (4) | C21—C22 | 1.400 (10) |
| S5—S6 | 2.123 (2) | C21—H21 | 0.9500 |
| S6—O13 | 1.434 (5) | C22—C23 | 1.352 (10) |
| S6—O12 | 1.460 (5) | C22—H22 | 0.9500 |
| S6—O14 | 1.467 (5) | C23—C24 | 1.420 (9) |
| N1—C8 | 1.289 (6) | C23—H23 | 0.9500 |
| N1—N2 | 1.387 (6) | C24—C26 | 1.398 (9) |
| N2—C9 | 1.331 (7) | C25—H25A | 0.9800 |
| N2—H2 | 0.8800 | C25—H25B | 0.9800 |
| N3—C9 | 1.323 (7) | C25—H25C | 0.9800 |
| N3—H3A | 0.8800 | C26—H26 | 0.9500 |
| N3—H3B | 0.8800 | C28—C33 | 1.419 (8) |
| N4—C17 | 1.305 (7) | C28—C29 | 1.437 (8) |
| N4—N5 | 1.395 (6) | C29—C30 | 1.378 (8) |
| N5—C18 | 1.318 (7) | C30—C31 | 1.382 (9) |
| N5—H5A | 0.8800 | C30—H30 | 0.9500 |
| N6—C18 | 1.332 (6) | C31—C32 | 1.379 (8) |
| N6—H6A | 0.8800 | C31—H31 | 0.9500 |
| N6—H6B | 0.8800 | C32—C33 | 1.413 (8) |
| N7—C26 | 1.323 (8) | C32—H32 | 0.9500 |
| N7—N8 | 1.376 (7) | C33—C35 | 1.432 (8) |
| N8—C27 | 1.340 (9) | C34—H34A | 0.9800 |
| N8—H8A | 0.8800 | C34—H34B | 0.9800 |
| N9—C27 | 1.317 (8) | C34—H34C | 0.9800 |
| N9—H9A | 0.8800 | C35—H35 | 0.9500 |
| N9—H9B | 0.8800 | C37—H37 | 0.9500 |
| N10—C35 | 1.295 (7) | C38—H38A | 0.9800 |
| N10—N11 | 1.391 (6) | C38—H38B | 0.9800 |
| N11—C36 | 1.335 (8) | C38—H38C | 0.9800 |
| N11—H11 | 0.8800 | C39—H39A | 0.9800 |
| N12—C36 | 1.334 (8) | C39—H39B | 0.9800 |
| N12—H12A | 0.8800 | C39—H39C | 0.9800 |
| N12—H12B | 0.8800 | C40—H40 | 0.9500 |
| N13—C37 | 1.353 (9) | C41—H41A | 0.9800 |
| N13—C38 | 1.440 (6) | C41—H41B | 0.9800 |
| N13—C39 | 1.470 (10) | C41—H41C | 0.9800 |
| N14—C40 | 1.319 (8) | C42—H42A | 0.9800 |
| N14—C41 | 1.448 (8) | C42—H42B | 0.9800 |
| N14—C42 | 1.461 (8) | C42—H42C | 0.9800 |
| N15—C43 | 1.337 (6) | C43—H43 | 0.9500 |
| N15—C45 | 1.438 (6) | C44—H44A | 0.9800 |
| N15—C44 | 1.477 (6) | C44—H44B | 0.9800 |
| N16—C46 | 1.315 (9) | C44—H44C | 0.9800 |
| N16—C47 | 1.436 (9) | C45—H45A | 0.9800 |
| N16—C48 | 1.445 (9) | C45—H45B | 0.9800 |
| O1—C1 | 1.307 (6) | C45—H45C | 0.9800 |
| O2—C2 | 1.380 (6) | C46—H46 | 0.9500 |
| O2—C7 | 1.424 (7) | C47—H47A | 0.9800 |
| O3—C10 | 1.317 (6) | C47—H47B | 0.9800 |
| O4—C11 | 1.393 (6) | C47—H47C | 0.9800 |
| O4—C16 | 1.433 (7) | C48—H48A | 0.9800 |
| O5—C19 | 1.314 (7) | C48—H48B | 0.9800 |
| O6—C20 | 1.378 (8) | C48—H48C | 0.9800 |
| O6—C25 | 1.412 (8) | C49—O19 | 1.441 (10) |
| O7—C28 | 1.306 (6) | C49—H49A | 0.9800 |
| O8—C29 | 1.373 (7) | C49—H49B | 0.9800 |
| O8—C34 | 1.419 (7) | C49—H49C | 0.9800 |
| O15—C37 | 1.215 (8) | O19—H19 | 0.8400 |
| O16—C40 | 1.234 (7) | C50—O20 | 1.398 (9) |
| O17—C43 | 1.189 (6) | C50—H50A | 0.9800 |
| O18—C46 | 1.232 (9) | C50—H50B | 0.9800 |
| C1—C6 | 1.404 (7) | C50—H50C | 0.9800 |
| C1—C2 | 1.441 (8) | O20—H20 | 0.8400 |
| C2—C3 | 1.373 (7) | C51A—O21A | 1.427 (7) |
| C3—C4 | 1.397 (8) | C51A—H51A | 0.9800 |
| C3—H3 | 0.9500 | C51A—H51B | 0.9800 |
| C4—C5 | 1.371 (8) | C51A—H51C | 0.9800 |
| C4—H4 | 0.9500 | O21A—H21A | 0.8400 |
| C5—C6 | 1.430 (7) | C51B—O21B | 1.428 (7) |
| C5—H5 | 0.9500 | C51B—H51D | 0.9800 |
| C6—C8 | 1.429 (7) | C51B—H51E | 0.9800 |
| C7—H7A | 0.9800 | C51B—H51F | 0.9800 |
| C7—H7B | 0.9800 | O21B—H21B | 0.8400 |
| C7—H7C | 0.9800 | ||
| N4—CO1—N1 | 175.64 (18) | H16B—C16—H16C | 109.5 |
| N4—CO1—O1 | 88.27 (16) | N4—C17—C15 | 125.0 (5) |
| N1—CO1—O1 | 94.70 (16) | N4—C17—H17 | 117.5 |
| N4—CO1—O3 | 94.34 (16) | C15—C17—H17 | 117.5 |
| N1—CO1—O3 | 88.98 (15) | N5—C18—N6 | 119.0 (5) |
| O1—CO1—O3 | 87.66 (15) | N5—C18—S2 | 119.5 (4) |
| N4—CO1—S2 | 87.23 (13) | N6—C18—S2 | 121.4 (4) |
| N1—CO1—S2 | 89.55 (13) | O5—C19—C20 | 117.9 (6) |
| O1—CO1—S2 | 90.33 (12) | O5—C19—C24 | 124.7 (6) |
| O3—CO1—S2 | 177.41 (11) | C20—C19—C24 | 117.4 (6) |
| N4—CO1—S1 | 89.69 (13) | C21—C20—O6 | 125.6 (7) |
| N1—CO1—S1 | 87.39 (13) | C21—C20—C19 | 121.6 (7) |
| O1—CO1—S1 | 177.78 (11) | O6—C20—C19 | 112.8 (5) |
| O3—CO1—S1 | 91.61 (11) | C20—C21—C22 | 120.5 (7) |
| S2—CO1—S1 | 90.46 (6) | C20—C21—H21 | 119.8 |
| N10—CO2—N7 | 178.0 (2) | C22—C21—H21 | 119.8 |
| N10—CO2—O5 | 87.05 (18) | C23—C22—C21 | 119.9 (6) |
| N7—CO2—O5 | 94.4 (2) | C23—C22—H22 | 120.0 |
| N10—CO2—O7 | 94.30 (18) | C21—C22—H22 | 120.0 |
| N7—CO2—O7 | 87.10 (18) | C22—C23—C24 | 121.6 (7) |
| O5—CO2—O7 | 88.64 (17) | C22—C23—H23 | 119.2 |
| N10—CO2—S3 | 91.06 (15) | C24—C23—H23 | 119.2 |
| N7—CO2—S3 | 87.51 (17) | C26—C24—C23 | 117.5 (7) |
| O5—CO2—S3 | 177.80 (13) | C26—C24—C19 | 123.4 (6) |
| O7—CO2—S3 | 90.38 (13) | C23—C24—C19 | 119.0 (7) |
| N10—CO2—S4 | 87.04 (14) | O6—C25—H25A | 109.5 |
| N7—CO2—S4 | 91.63 (15) | O6—C25—H25B | 109.5 |
| O5—CO2—S4 | 88.63 (13) | H25A—C25—H25B | 109.5 |
| O7—CO2—S4 | 176.89 (13) | O6—C25—H25C | 109.5 |
| S3—CO2—S4 | 92.41 (7) | H25A—C25—H25C | 109.5 |
| C9—S1—CO1 | 96.31 (19) | H25B—C25—H25C | 109.5 |
| C18—S2—CO1 | 96.30 (18) | N7—C26—C24 | 125.2 (6) |
| C27—S3—CO2 | 96.4 (3) | N7—C26—H26 | 117.4 |
| C36—S4—CO2 | 96.9 (2) | C24—C26—H26 | 117.4 |
| O9—S5—O10 | 115.0 (3) | N9—C27—N8 | 117.8 (7) |
| O9—S5—O11 | 112.7 (2) | N9—C27—S3 | 123.1 (6) |
| O10—S5—O11 | 113.9 (2) | N8—C27—S3 | 119.1 (5) |
| O9—S5—S6 | 105.1 (2) | O7—C28—C33 | 125.8 (5) |
| O10—S5—S6 | 105.2 (2) | O7—C28—C29 | 117.5 (5) |
| O11—S5—S6 | 103.40 (19) | C33—C28—C29 | 116.7 (5) |
| O13—S6—O12 | 114.0 (3) | O8—C29—C30 | 125.4 (5) |
| O13—S6—O14 | 113.2 (3) | O8—C29—C28 | 113.4 (5) |
| O12—S6—O14 | 114.8 (3) | C30—C29—C28 | 121.2 (6) |
| O13—S6—S5 | 105.7 (2) | C29—C30—C31 | 121.1 (6) |
| O12—S6—S5 | 105.1 (2) | C29—C30—H30 | 119.4 |
| O14—S6—S5 | 102.4 (2) | C31—C30—H30 | 119.4 |
| C8—N1—N2 | 116.1 (4) | C32—C31—C30 | 119.8 (6) |
| C8—N1—CO1 | 126.7 (4) | C32—C31—H31 | 120.1 |
| N2—N1—CO1 | 117.0 (3) | C30—C31—H31 | 120.1 |
| C9—N2—N1 | 119.6 (4) | C31—C32—C33 | 120.8 (6) |
| C9—N2—H2 | 120.2 | C31—C32—H32 | 119.6 |
| N1—N2—H2 | 120.2 | C33—C32—H32 | 119.6 |
| C9—N3—H3A | 120.0 | C32—C33—C28 | 120.4 (5) |
| C9—N3—H3B | 120.0 | C32—C33—C35 | 116.6 (5) |
| H3A—N3—H3B | 120.0 | C28—C33—C35 | 123.0 (5) |
| C17—N4—N5 | 115.8 (4) | O8—C34—H34A | 109.5 |
| C17—N4—CO1 | 126.9 (4) | O8—C34—H34B | 109.5 |
| N5—N4—CO1 | 117.3 (3) | H34A—C34—H34B | 109.5 |
| C18—N5—N4 | 118.9 (4) | O8—C34—H34C | 109.5 |
| C18—N5—H5A | 120.5 | H34A—C34—H34C | 109.5 |
| N4—N5—H5A | 120.5 | H34B—C34—H34C | 109.5 |
| C18—N6—H6A | 120.0 | N10—C35—C33 | 125.1 (6) |
| C18—N6—H6B | 120.0 | N10—C35—H35 | 117.4 |
| H6A—N6—H6B | 120.0 | C33—C35—H35 | 117.4 |
| C26—N7—N8 | 117.0 (5) | N12—C36—N11 | 118.2 (6) |
| C26—N7—CO2 | 125.7 (5) | N12—C36—S4 | 122.6 (5) |
| N8—N7—CO2 | 117.3 (4) | N11—C36—S4 | 119.2 (5) |
| C27—N8—N7 | 119.2 (6) | O15—C37—N13 | 125.8 (7) |
| C27—N8—H8A | 120.4 | O15—C37—H37 | 117.1 |
| N7—N8—H8A | 120.4 | N13—C37—H37 | 117.1 |
| C27—N9—H9A | 120.0 | N13—C38—H38A | 109.5 |
| C27—N9—H9B | 120.0 | N13—C38—H38B | 109.5 |
| H9A—N9—H9B | 120.0 | H38A—C38—H38B | 109.5 |
| C35—N10—N11 | 115.0 (5) | N13—C38—H38C | 109.5 |
| C35—N10—CO2 | 126.9 (4) | H38A—C38—H38C | 109.5 |
| N11—N10—CO2 | 118.0 (4) | H38B—C38—H38C | 109.5 |
| C36—N11—N10 | 118.4 (5) | N13—C39—H39A | 109.5 |
| C36—N11—H11 | 120.8 | N13—C39—H39B | 109.5 |
| N10—N11—H11 | 120.8 | H39A—C39—H39B | 109.5 |
| C36—N12—H12A | 120.0 | N13—C39—H39C | 109.5 |
| C36—N12—H12B | 120.0 | H39A—C39—H39C | 109.5 |
| H12A—N12—H12B | 120.0 | H39B—C39—H39C | 109.5 |
| C37—N13—C38 | 121.0 (6) | O16—C40—N14 | 125.4 (6) |
| C37—N13—C39 | 122.6 (7) | O16—C40—H40 | 117.3 |
| C38—N13—C39 | 116.3 (7) | N14—C40—H40 | 117.3 |
| C40—N14—C41 | 119.4 (6) | N14—C41—H41A | 109.5 |
| C40—N14—C42 | 120.8 (6) | N14—C41—H41B | 109.5 |
| C41—N14—C42 | 119.9 (6) | H41A—C41—H41B | 109.5 |
| C43—N15—C45 | 125.0 (9) | N14—C41—H41C | 109.5 |
| C43—N15—C44 | 123.6 (8) | H41A—C41—H41C | 109.5 |
| C45—N15—C44 | 110.6 (9) | H41B—C41—H41C | 109.5 |
| C46—N16—C47 | 122.4 (7) | N14—C42—H42A | 109.5 |
| C46—N16—C48 | 121.8 (6) | N14—C42—H42B | 109.5 |
| C47—N16—C48 | 115.7 (7) | H42A—C42—H42B | 109.5 |
| C1—O1—CO1 | 124.2 (3) | N14—C42—H42C | 109.5 |
| C2—O2—C7 | 116.1 (4) | H42A—C42—H42C | 109.5 |
| C10—O3—CO1 | 124.4 (3) | H42B—C42—H42C | 109.5 |
| C11—O4—C16 | 117.5 (4) | O17—C43—N15 | 118.2 (9) |
| C19—O5—CO2 | 126.0 (4) | O17—C43—H43 | 120.9 |
| C20—O6—C25 | 116.2 (5) | N15—C43—H43 | 120.9 |
| C28—O7—CO2 | 124.5 (4) | N15—C44—H44A | 109.5 |
| C29—O8—C34 | 116.8 (4) | N15—C44—H44B | 109.5 |
| O1—C1—C6 | 126.5 (5) | H44A—C44—H44B | 109.5 |
| O1—C1—C2 | 116.5 (5) | N15—C44—H44C | 109.5 |
| C6—C1—C2 | 117.1 (5) | H44A—C44—H44C | 109.5 |
| C3—C2—O2 | 124.6 (5) | H44B—C44—H44C | 109.5 |
| C3—C2—C1 | 121.6 (5) | N15—C45—H45A | 109.5 |
| O2—C2—C1 | 113.8 (4) | N15—C45—H45B | 109.5 |
| C2—C3—C4 | 120.4 (5) | H45A—C45—H45B | 109.5 |
| C2—C3—H3 | 119.8 | N15—C45—H45C | 109.5 |
| C4—C3—H3 | 119.8 | H45A—C45—H45C | 109.5 |
| C5—C4—C3 | 120.1 (5) | H45B—C45—H45C | 109.5 |
| C5—C4—H4 | 120.0 | O18—C46—N16 | 125.9 (7) |
| C3—C4—H4 | 120.0 | O18—C46—H46 | 117.0 |
| C4—C5—C6 | 120.7 (5) | N16—C46—H46 | 117.0 |
| C4—C5—H5 | 119.6 | N16—C47—H47A | 109.5 |
| C6—C5—H5 | 119.6 | N16—C47—H47B | 109.5 |
| C1—C6—C8 | 122.7 (5) | H47A—C47—H47B | 109.5 |
| C1—C6—C5 | 120.1 (5) | N16—C47—H47C | 109.5 |
| C8—C6—C5 | 117.1 (5) | H47A—C47—H47C | 109.5 |
| O2—C7—H7A | 109.5 | H47B—C47—H47C | 109.5 |
| O2—C7—H7B | 109.5 | N16—C48—H48A | 109.5 |
| H7A—C7—H7B | 109.5 | N16—C48—H48B | 109.5 |
| O2—C7—H7C | 109.5 | H48A—C48—H48B | 109.5 |
| H7A—C7—H7C | 109.5 | N16—C48—H48C | 109.5 |
| H7B—C7—H7C | 109.5 | H48A—C48—H48C | 109.5 |
| N1—C8—C6 | 125.0 (5) | H48B—C48—H48C | 109.5 |
| N1—C8—H8 | 117.5 | O19—C49—H49A | 109.5 |
| C6—C8—H8 | 117.5 | O19—C49—H49B | 109.5 |
| N3—C9—N2 | 119.4 (5) | H49A—C49—H49B | 109.5 |
| N3—C9—S1 | 122.1 (4) | O19—C49—H49C | 109.5 |
| N2—C9—S1 | 118.5 (4) | H49A—C49—H49C | 109.5 |
| O3—C10—C15 | 125.5 (5) | H49B—C49—H49C | 109.5 |
| O3—C10—C11 | 119.0 (5) | C49—O19—H19 | 109.5 |
| C15—C10—C11 | 115.5 (5) | O20—C50—H50A | 109.5 |
| C12—C11—O4 | 124.3 (5) | O20—C50—H50B | 109.5 |
| C12—C11—C10 | 123.0 (5) | H50A—C50—H50B | 109.5 |
| O4—C11—C10 | 112.7 (5) | O20—C50—H50C | 109.5 |
| C11—C12—C13 | 119.8 (5) | H50A—C50—H50C | 109.5 |
| C11—C12—H12 | 120.1 | H50B—C50—H50C | 109.5 |
| C13—C12—H12 | 120.1 | C50—O20—H20 | 109.5 |
| C14—C13—C12 | 119.8 (5) | O21A—C51A—H51A | 109.5 |
| C14—C13—H13 | 120.1 | O21A—C51A—H51B | 109.5 |
| C12—C13—H13 | 120.1 | H51A—C51A—H51B | 109.5 |
| C13—C14—C15 | 120.4 (5) | O21A—C51A—H51C | 109.5 |
| C13—C14—H14 | 119.8 | H51A—C51A—H51C | 109.5 |
| C15—C14—H14 | 119.8 | H51B—C51A—H51C | 109.5 |
| C10—C15—C14 | 121.4 (5) | C51A—O21A—H21A | 109.5 |
| C10—C15—C17 | 123.5 (5) | O21B—C51B—H51D | 109.5 |
| C14—C15—C17 | 115.1 (5) | O21B—C51B—H51E | 109.5 |
| O4—C16—H16A | 109.5 | H51D—C51B—H51E | 109.5 |
| O4—C16—H16B | 109.5 | O21B—C51B—H51F | 109.5 |
| H16A—C16—H16B | 109.5 | H51D—C51B—H51F | 109.5 |
| O4—C16—H16C | 109.5 | H51E—C51B—H51F | 109.5 |
| H16A—C16—H16C | 109.5 | C51B—O21B—H21B | 109.5 |