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. 2022 Mar 15;78(Pt 4):392–398. doi: 10.1107/S2056989022002729
Zn1—N2 2.0556 (12) C25—H25 0.9500
Zn1—N4 2.0660 (12) C26—H26 0.9500
Zn1—N3 2.0812 (11) C27—C32 1.394 (2)
Zn1—N5 2.1315 (13) C27—C28 1.395 (2)
Zn1—N1 2.1399 (12) C28—C29 1.391 (2)
O1—C2 1.4294 (19) C28—H28 0.9500
O1—H1 0.99 (2) C29—C30 1.382 (3)
O2—C3 1.4204 (19) C29—H29 0.9500
O2—H2A 0.99 (3) C30—C31 1.392 (3)
N1—C1 1.3593 (19) C30—H30 0.9500
N1—C4 1.3618 (19) C31—C32 1.389 (2)
N2—C6 1.3661 (18) C31—H31 0.9500
N2—C9 1.3865 (18) C32—H32 0.9500
N3—C14 1.3716 (18) C33—C34 1.397 (2)
N3—C11 1.3731 (18) C33—C38 1.397 (2)
N4—C19 1.3654 (18) C34—C35 1.393 (2)
N4—C16 1.3863 (18) C34—H34 0.9500
C1—C20 1.382 (2) C35—C36 1.384 (2)
C1—C2 1.5257 (19) C35—H35 0.9500
C2—C3 1.544 (2) C36—C37 1.383 (3)
C2—H2 1.0000 C36—H36 0.9500
C3—C4 1.5292 (19) C37—C38 1.393 (2)
C3—H3 1.0000 C37—H37 0.9500
C4—C5 1.383 (2) C38—H38 0.9500
C5—C6 1.417 (2) C39—C44 1.395 (2)
C5—C21 1.500 (2) C39—C40 1.395 (2)
C6—C7 1.442 (2) C40—C41 1.389 (2)
C7—C8 1.356 (2) C40—H40 0.9500
C7—H7 0.9500 C41—C42 1.389 (3)
C8—C9 1.438 (2) C41—H41 0.9500
C8—H8 0.9500 C42—C43 1.372 (3)
C9—C10 1.394 (2) C42—H42 0.9500
C10—C11 1.411 (2) C43—C44 1.396 (2)
C10—C27 1.4990 (19) C43—H43 0.9500
C11—C12 1.434 (2) C44—H44 0.9500
C12—C13 1.359 (2) N5—C45 1.486 (2)
C12—H12 0.9500 N5—H5A 0.884 (15)
C13—C14 1.4364 (19) N5—H5B 0.882 (15)
C13—H13 0.9500 C45—C46B 1.498 (3)
C14—C15 1.414 (2) C45—C46 1.498 (3)
C15—C16 1.401 (2) C45—H45A 0.9900
C15—C33 1.4960 (19) C45—H45B 0.9900
C16—C17 1.439 (2) C46—N6 1.463 (2)
C17—C18 1.354 (2) C46—H46A 0.9900
C17—H17 0.9500 C46—H46B 0.9900
C18—C19 1.441 (2) N6—H6A 0.898 (16)
C18—H18 0.9500 N6—H6B 0.853 (16)
C19—C20 1.421 (2) C46B—N6B 1.479 (14)
C20—C39 1.5001 (19) C46B—H46C 0.9900
C21—C22 1.385 (2) C46B—H46D 0.9900
C21—C26 1.387 (2) N6B—H6C 0.88 (2)
C22—C23 1.383 (3) N6B—H6D 0.89 (2)
C22—H22 0.9500 O3—C47 1.35 (2)
C23—C24 1.382 (3) O3—H3O 0.8400
C23—H23 0.9500 C47—H47A 0.9800
C24—C25 1.372 (3) C47—H47B 0.9800
C24—H24 0.9500 C47—H47C 0.9800
C25—C26 1.394 (3)
N2—Zn1—N4 155.81 (5) C25—C24—H24 120.1
N2—Zn1—N3 88.38 (5) C23—C24—H24 120.1
N4—Zn1—N3 87.85 (5) C24—C25—C26 120.1 (2)
N2—Zn1—N5 102.59 (5) C24—C25—H25 120.0
N4—Zn1—N5 101.54 (5) C26—C25—H25 120.0
N3—Zn1—N5 102.84 (5) C21—C26—C25 120.47 (18)
N2—Zn1—N1 88.29 (5) C21—C26—H26 119.8
N4—Zn1—N1 88.25 (5) C25—C26—H26 119.8
N3—Zn1—N1 162.66 (5) C32—C27—C28 118.52 (14)
N5—Zn1—N1 94.49 (5) C32—C27—C10 120.79 (13)
C2—O1—H1 109.5 C28—C27—C10 120.69 (13)
C3—O2—H2A 109.5 C29—C28—C27 120.48 (15)
C1—N1—C4 110.22 (12) C29—C28—H28 119.8
C1—N1—Zn1 124.07 (10) C27—C28—H28 119.8
C4—N1—Zn1 124.07 (9) C30—C29—C28 120.72 (15)
C6—N2—C9 106.70 (12) C30—C29—H29 119.6
C6—N2—Zn1 126.63 (10) C28—C29—H29 119.6
C9—N2—Zn1 126.20 (10) C29—C30—C31 119.17 (15)
C14—N3—C11 106.58 (11) C29—C30—H30 120.4
C14—N3—Zn1 125.90 (9) C31—C30—H30 120.4
C11—N3—Zn1 124.72 (9) C32—C31—C30 120.32 (16)
C19—N4—C16 106.72 (12) C32—C31—H31 119.8
C19—N4—Zn1 126.30 (10) C30—C31—H31 119.8
C16—N4—Zn1 126.97 (9) C31—C32—C27 120.76 (15)
N1—C1—C20 125.66 (13) C31—C32—H32 119.6
N1—C1—C2 111.54 (12) C27—C32—H32 119.6
C20—C1—C2 122.79 (13) C34—C33—C38 118.04 (13)
O1—C2—C1 109.69 (12) C34—C33—C15 120.58 (13)
O1—C2—C3 112.41 (12) C38—C33—C15 121.37 (13)
C1—C2—C3 103.15 (12) C35—C34—C33 121.16 (14)
O1—C2—H2 110.5 C35—C34—H34 119.4
C1—C2—H2 110.5 C33—C34—H34 119.4
C3—C2—H2 110.5 C36—C35—C34 119.99 (15)
O2—C3—C4 113.06 (12) C36—C35—H35 120.0
O2—C3—C2 114.25 (13) C34—C35—H35 120.0
C4—C3—C2 102.83 (12) C37—C36—C35 119.65 (14)
O2—C3—H3 108.8 C37—C36—H36 120.2
C4—C3—H3 108.8 C35—C36—H36 120.2
C2—C3—H3 108.8 C36—C37—C38 120.50 (15)
N1—C4—C5 125.69 (13) C36—C37—H37 119.7
N1—C4—C3 111.67 (12) C38—C37—H37 119.7
C5—C4—C3 122.63 (13) C37—C38—C33 120.65 (15)
C4—C5—C6 125.81 (13) C37—C38—H38 119.7
C4—C5—C21 118.21 (13) C33—C38—H38 119.7
C6—C5—C21 115.86 (13) C44—C39—C40 118.47 (14)
N2—C6—C5 126.18 (13) C44—C39—C20 121.42 (14)
N2—C6—C7 109.70 (12) C40—C39—C20 120.03 (14)
C5—C6—C7 124.10 (13) C41—C40—C39 120.89 (17)
C8—C7—C6 107.13 (13) C41—C40—H40 119.6
C8—C7—H7 126.4 C39—C40—H40 119.6
C6—C7—H7 126.4 C42—C41—C40 119.91 (18)
C7—C8—C9 107.28 (13) C42—C41—H41 120.0
C7—C8—H8 126.4 C40—C41—H41 120.0
C9—C8—H8 126.4 C43—C42—C41 119.83 (16)
N2—C9—C10 125.87 (13) C43—C42—H42 120.1
N2—C9—C8 109.15 (13) C41—C42—H42 120.1
C10—C9—C8 124.93 (13) C42—C43—C44 120.60 (17)
C9—C10—C11 125.20 (13) C42—C43—H43 119.7
C9—C10—C27 117.69 (13) C44—C43—H43 119.7
C11—C10—C27 117.08 (13) C39—C44—C43 120.28 (17)
N3—C11—C10 124.71 (13) C39—C44—H44 119.9
N3—C11—C12 109.73 (12) C43—C44—H44 119.9
C10—C11—C12 125.48 (13) C45—N5—Zn1 117.93 (11)
C13—C12—C11 106.91 (13) C45—N5—H5A 111.4 (15)
C13—C12—H12 126.5 Zn1—N5—H5A 110.1 (15)
C11—C12—H12 126.5 C45—N5—H5B 108.8 (14)
C12—C13—C14 107.17 (13) Zn1—N5—H5B 105.3 (14)
C12—C13—H13 126.4 H5A—N5—H5B 101.8 (18)
C14—C13—H13 126.4 N5—C45—C46B 112.77 (14)
N3—C14—C15 124.61 (12) N5—C45—C46 112.77 (14)
N3—C14—C13 109.49 (12) N5—C45—H45A 109.0
C15—C14—C13 125.79 (13) C46—C45—H45A 109.0
C16—C15—C14 124.48 (13) N5—C45—H45B 109.0
C16—C15—C33 117.67 (13) C46—C45—H45B 109.0
C14—C15—C33 117.82 (12) H45A—C45—H45B 107.8
N4—C16—C15 125.85 (13) N6—C46—C45 111.44 (17)
N4—C16—C17 109.14 (12) N6—C46—H46A 109.3
C15—C16—C17 124.99 (13) C45—C46—H46A 109.3
C18—C17—C16 107.17 (13) N6—C46—H46B 109.3
C18—C17—H17 126.4 C45—C46—H46B 109.3
C16—C17—H17 126.4 H46A—C46—H46B 108.0
C17—C18—C19 107.31 (13) C46—N6—H6A 109.2 (15)
C17—C18—H18 126.3 C46—N6—H6B 114.0 (16)
C19—C18—H18 126.3 H6A—N6—H6B 104 (2)
N4—C19—C20 126.10 (13) N6B—C46B—C45 116.8 (7)
N4—C19—C18 109.61 (13) N6B—C46B—H46C 108.1
C20—C19—C18 124.29 (13) C45—C46B—H46C 108.1
C1—C20—C19 125.69 (13) N6B—C46B—H46D 108.1
C1—C20—C39 119.08 (13) C45—C46B—H46D 108.1
C19—C20—C39 115.23 (13) H46C—C46B—H46D 107.3
C22—C21—C26 118.74 (15) C46B—N6B—H6C 110 (3)
C22—C21—C5 121.41 (15) C46B—N6B—H6D 109 (3)
C26—C21—C5 119.76 (14) H6C—N6B—H6D 102 (4)
C23—C22—C21 120.74 (18) C47—O3—H3O 109.5
C23—C22—H22 119.6 O3—C47—H47A 109.5
C21—C22—H22 119.6 O3—C47—H47B 109.5
C24—C23—C22 120.11 (19) H47A—C47—H47B 109.5
C24—C23—H23 119.9 O3—C47—H47C 109.5
C22—C23—H23 119.9 H47A—C47—H47C 109.5
C25—C24—C23 119.88 (17) H47B—C47—H47C 109.5
C4—N1—C1—C20 −172.69 (14) C14—C15—C16—C17 −173.90 (15)
Zn1—N1—C1—C20 21.5 (2) C33—C15—C16—C17 4.1 (2)
C4—N1—C1—C2 8.29 (16) N4—C16—C17—C18 1.83 (19)
Zn1—N1—C1—C2 −157.56 (10) C15—C16—C17—C18 −176.45 (15)
N1—C1—C2—O1 113.02 (14) C16—C17—C18—C19 −0.5 (2)
C20—C1—C2—O1 −66.03 (18) C16—N4—C19—C20 −177.20 (14)
N1—C1—C2—C3 −6.94 (16) Zn1—N4—C19—C20 3.4 (2)
C20—C1—C2—C3 174.00 (14) C16—N4—C19—C18 2.20 (17)
O1—C2—C3—O2 7.86 (17) Zn1—N4—C19—C18 −177.24 (11)
C1—C2—C3—O2 125.94 (13) C17—C18—C19—N4 −1.09 (19)
O1—C2—C3—C4 −115.04 (13) C17—C18—C19—C20 178.32 (15)
C1—C2—C3—C4 3.04 (15) N1—C1—C20—C19 −3.6 (2)
C1—N1—C4—C5 173.14 (14) C2—C1—C20—C19 175.28 (14)
Zn1—N1—C4—C5 −21.0 (2) N1—C1—C20—C39 175.45 (13)
C1—N1—C4—C3 −6.09 (17) C2—C1—C20—C39 −5.6 (2)
Zn1—N1—C4—C3 159.75 (10) N4—C19—C20—C1 −10.3 (2)
O2—C3—C4—N1 −122.20 (14) C18—C19—C20—C1 170.36 (15)
C2—C3—C4—N1 1.50 (16) N4—C19—C20—C39 170.55 (14)
O2—C3—C4—C5 58.54 (19) C18—C19—C20—C39 −8.8 (2)
C2—C3—C4—C5 −177.76 (13) C4—C5—C21—C22 −108.81 (18)
N1—C4—C5—C6 7.8 (2) C6—C5—C21—C22 74.97 (19)
C3—C4—C5—C6 −173.08 (14) C4—C5—C21—C26 74.7 (2)
N1—C4—C5—C21 −168.03 (14) C6—C5—C21—C26 −101.57 (18)
C3—C4—C5—C21 11.1 (2) C26—C21—C22—C23 0.7 (3)
C9—N2—C6—C5 176.68 (14) C5—C21—C22—C23 −175.87 (17)
Zn1—N2—C6—C5 4.2 (2) C21—C22—C23—C24 −0.1 (3)
C9—N2—C6—C7 −1.77 (16) C22—C23—C24—C25 −0.6 (3)
Zn1—N2—C6—C7 −174.29 (10) C23—C24—C25—C26 0.7 (4)
C4—C5—C6—N2 1.8 (2) C22—C21—C26—C25 −0.6 (3)
C21—C5—C6—N2 177.74 (14) C5—C21—C26—C25 176.01 (18)
C4—C5—C6—C7 −179.92 (15) C24—C25—C26—C21 −0.1 (3)
C21—C5—C6—C7 −4.0 (2) C9—C10—C27—C32 110.01 (18)
N2—C6—C7—C8 0.94 (18) C11—C10—C27—C32 −68.0 (2)
C5—C6—C7—C8 −177.54 (15) C9—C10—C27—C28 −69.78 (19)
C6—C7—C8—C9 0.26 (18) C11—C10—C27—C28 112.19 (17)
C6—N2—C9—C10 −175.80 (14) C32—C27—C28—C29 0.5 (2)
Zn1—N2—C9—C10 −3.2 (2) C10—C27—C28—C29 −179.74 (14)
C6—N2—C9—C8 1.93 (16) C27—C28—C29—C30 −1.6 (2)
Zn1—N2—C9—C8 174.49 (10) C28—C29—C30—C31 1.3 (3)
C7—C8—C9—N2 −1.36 (18) C29—C30—C31—C32 0.1 (3)
C7—C8—C9—C10 176.39 (15) C30—C31—C32—C27 −1.2 (3)
N2—C9—C10—C11 −5.4 (2) C28—C27—C32—C31 0.9 (3)
C8—C9—C10—C11 177.25 (15) C10—C27—C32—C31 −178.87 (16)
N2—C9—C10—C27 176.78 (13) C16—C15—C33—C34 −123.99 (15)
C8—C9—C10—C27 −0.6 (2) C14—C15—C33—C34 54.12 (19)
C14—N3—C11—C10 −173.52 (14) C16—C15—C33—C38 55.03 (19)
Zn1—N3—C11—C10 24.5 (2) C14—C15—C33—C38 −126.86 (15)
C14—N3—C11—C12 3.29 (16) C38—C33—C34—C35 0.5 (2)
Zn1—N3—C11—C12 −158.64 (10) C15—C33—C34—C35 179.57 (14)
C9—C10—C11—N3 −6.2 (2) C33—C34—C35—C36 −0.4 (2)
C27—C10—C11—N3 171.62 (13) C34—C35—C36—C37 −0.2 (3)
C9—C10—C11—C12 177.44 (15) C35—C36—C37—C38 0.6 (3)
C27—C10—C11—C12 −4.7 (2) C36—C37—C38—C33 −0.4 (3)
N3—C11—C12—C13 −1.97 (17) C34—C33—C38—C37 −0.1 (2)
C10—C11—C12—C13 174.82 (15) C15—C33—C38—C37 −179.16 (14)
C11—C12—C13—C14 −0.14 (17) C1—C20—C39—C44 −65.50 (19)
C11—N3—C14—C15 173.12 (13) C19—C20—C39—C44 113.68 (16)
Zn1—N3—C14—C15 −25.2 (2) C1—C20—C39—C40 117.69 (17)
C11—N3—C14—C13 −3.37 (16) C19—C20—C39—C40 −63.13 (19)
Zn1—N3—C14—C13 158.29 (10) C44—C39—C40—C41 −0.9 (2)
C12—C13—C14—N3 2.20 (17) C20—C39—C40—C41 176.05 (15)
C12—C13—C14—C15 −174.24 (14) C39—C40—C41—C42 1.1 (3)
N3—C14—C15—C16 7.9 (2) C40—C41—C42—C43 −0.2 (3)
C13—C14—C15—C16 −176.19 (14) C41—C42—C43—C44 −0.8 (3)
N3—C14—C15—C33 −170.08 (13) C40—C39—C44—C43 −0.2 (2)
C13—C14—C15—C33 5.8 (2) C20—C39—C44—C43 −177.06 (14)
C19—N4—C16—C15 175.79 (14) C42—C43—C44—C39 1.0 (2)
Zn1—N4—C16—C15 −4.8 (2) Zn1—N5—C45—C46B −78.92 (16)
C19—N4—C16—C17 −2.47 (17) Zn1—N5—C45—C46 −78.92 (16)
Zn1—N4—C16—C17 176.96 (11) N5—C45—C46—N6 −69.5 (3)
C14—C15—C16—N4 8.1 (2) N5—C45—C46B—N6B −38.3 (15)
C33—C15—C16—N4 −173.93 (13)