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. 2021 Oct 21;77(Pt 11):1130–1134. doi: 10.1107/S2056989021010616
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