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. 2018 Oct 26;74(Pt 11):1658–1664. doi: 10.1107/S2056989018014895
C1—N1 1.309 (2) C20—C21 1.192 (2)
C1—N2 1.340 (2) C21—C22 1.430 (2)
C1—C2 1.442 (2) C22—C23 1.508 (3)
C2—C3 1.192 (2) C22—C24 1.520 (3)
C3—C4 1.432 (2) C22—H30 1.0000
C4—C6 1.508 (2) C23—C24 1.483 (3)
C4—C5 1.512 (2) C23—H31 0.9900
C4—H2 1.0000 C23—H32 0.9900
C5—C6 1.486 (2) C24—H33 0.9900
C5—H3 0.9900 C24—H34 0.9900
C5—H4 0.9900 C25—N3 1.479 (2)
C6—H5 0.9900 C25—C26 1.523 (2)
C6—H6 0.9900 C25—C30 1.524 (2)
C7—N1 1.480 (2) C25—H35 1.0000
C7—C12 1.518 (2) C26—C27 1.523 (2)
C7—C8 1.526 (2) C26—H36 0.9900
C7—H7 1.0000 C26—H37 0.9900
C8—C9 1.526 (2) C27—C28 1.524 (2)
C8—H8 0.9900 C27—H38 0.9900
C8—H9 0.9900 C27—H39 0.9900
C9—C10 1.525 (2) C28—C29 1.522 (3)
C9—H10 0.9900 C28—H40 0.9900
C9—H11 0.9900 C28—H41 0.9900
C10—C11 1.519 (2) C29—C30 1.527 (2)
C10—H12 0.9900 C29—H42 0.9900
C10—H13 0.9900 C29—H43 0.9900
C11—C12 1.523 (2) C30—H44 0.9900
C11—H14 0.9900 C30—H45 0.9900
C11—H15 0.9900 C31—N4 1.462 (2)
C12—H16 0.9900 C31—C36 1.521 (2)
C12—H17 0.9900 C31—C32 1.525 (2)
C13—N2 1.462 (2) C31—H46 1.0000
C13—C14 1.520 (2) C32—C33 1.526 (2)
C13—C18 1.526 (2) C32—H47 0.9900
C13—H18 1.0000 C32—H48 0.9900
C14—C15 1.529 (2) C33—C34 1.518 (2)
C14—H19 0.9900 C33—H49 0.9900
C14—H20 0.9900 C33—H50 0.9900
C15—C16 1.521 (2) C34—C35 1.522 (2)
C15—H21 0.9900 C34—H51 0.9900
C15—H22 0.9900 C34—H52 0.9900
C16—C17 1.523 (3) C35—C36 1.531 (2)
C16—H23 0.9900 C35—H53 0.9900
C16—H24 0.9900 C35—H54 0.9900
C17—C18 1.526 (2) C36—H55 0.9900
C17—H25 0.9900 C36—H56 0.9900
C17—H26 0.9900 N1—Fe 2.0727 (15)
C18—H27 0.9900 N2—H1 0.844 (15)
C18—H28 0.9900 N3—Fe 2.0795 (15)
C19—N3 1.310 (2) N4—H29 0.847 (15)
C19—N4 1.342 (2) Fe—Cl2 2.3009 (10)
C19—C20 1.442 (2) Fe—Cl1 2.3147 (9)
N1—C1—N2 122.59 (15) C23—C22—H30 116.1
N1—C1—C2 121.70 (15) C24—C22—H30 116.1
N2—C1—C2 115.70 (14) C24—C23—C22 61.07 (13)
C3—C2—C1 179.10 (18) C24—C23—H31 117.7
C2—C3—C4 179.02 (18) C22—C23—H31 117.7
C3—C4—C6 118.74 (14) C24—C23—H32 117.7
C3—C4—C5 119.09 (14) C22—C23—H32 117.7
C6—C4—C5 58.96 (11) H31—C23—H32 114.8
C3—C4—H2 116.0 C23—C24—C22 60.26 (13)
C6—C4—H2 116.0 C23—C24—H33 117.7
C5—C4—H2 116.0 C22—C24—H33 117.7
C6—C5—C4 60.36 (11) C23—C24—H34 117.7
C6—C5—H3 117.7 C22—C24—H34 117.7
C4—C5—H3 117.7 H33—C24—H34 114.9
C6—C5—H4 117.7 N3—C25—C26 110.16 (13)
C4—C5—H4 117.7 N3—C25—C30 111.15 (13)
H3—C5—H4 114.9 C26—C25—C30 111.04 (13)
C5—C6—C4 60.67 (11) N3—C25—H35 108.1
C5—C6—H5 117.7 C26—C25—H35 108.1
C4—C6—H5 117.7 C30—C25—H35 108.1
C5—C6—H6 117.7 C27—C26—C25 111.50 (14)
C4—C6—H6 117.7 C27—C26—H36 109.3
H5—C6—H6 114.8 C25—C26—H36 109.3
N1—C7—C12 110.96 (13) C27—C26—H37 109.3
N1—C7—C8 110.50 (13) C25—C26—H37 109.3
C12—C7—C8 110.32 (13) H36—C26—H37 108.0
N1—C7—H7 108.3 C26—C27—C28 110.96 (14)
C12—C7—H7 108.3 C26—C27—H38 109.4
C8—C7—H7 108.3 C28—C27—H38 109.4
C7—C8—C9 110.96 (14) C26—C27—H39 109.4
C7—C8—H8 109.4 C28—C27—H39 109.4
C9—C8—H8 109.4 H38—C27—H39 108.0
C7—C8—H9 109.4 C29—C28—C27 110.32 (15)
C9—C8—H9 109.4 C29—C28—H40 109.6
H8—C8—H9 108.0 C27—C28—H40 109.6
C10—C9—C8 111.94 (14) C29—C28—H41 109.6
C10—C9—H10 109.2 C27—C28—H41 109.6
C8—C9—H10 109.2 H40—C28—H41 108.1
C10—C9—H11 109.2 C28—C29—C30 111.05 (14)
C8—C9—H11 109.2 C28—C29—H42 109.4
H10—C9—H11 107.9 C30—C29—H42 109.4
C11—C10—C9 111.72 (14) C28—C29—H43 109.4
C11—C10—H12 109.3 C30—C29—H43 109.4
C9—C10—H12 109.3 H42—C29—H43 108.0
C11—C10—H13 109.3 C25—C30—C29 110.77 (13)
C9—C10—H13 109.3 C25—C30—H44 109.5
H12—C10—H13 107.9 C29—C30—H44 109.5
C10—C11—C12 111.46 (14) C25—C30—H45 109.5
C10—C11—H14 109.3 C29—C30—H45 109.5
C12—C11—H14 109.3 H44—C30—H45 108.1
C10—C11—H15 109.3 N4—C31—C36 112.40 (13)
C12—C11—H15 109.3 N4—C31—C32 108.07 (13)
H14—C11—H15 108.0 C36—C31—C32 111.00 (14)
C7—C12—C11 110.16 (13) N4—C31—H46 108.4
C7—C12—H16 109.6 C36—C31—H46 108.4
C11—C12—H16 109.6 C32—C31—H46 108.4
C7—C12—H17 109.6 C31—C32—C33 111.49 (13)
C11—C12—H17 109.6 C31—C32—H47 109.3
H16—C12—H17 108.1 C33—C32—H47 109.3
N2—C13—C14 110.21 (13) C31—C32—H48 109.3
N2—C13—C18 111.59 (13) C33—C32—H48 109.3
C14—C13—C18 111.26 (14) H47—C32—H48 108.0
N2—C13—H18 107.9 C34—C33—C32 111.75 (14)
C14—C13—H18 107.9 C34—C33—H49 109.3
C18—C13—H18 107.9 C32—C33—H49 109.3
C13—C14—C15 110.26 (13) C34—C33—H50 109.3
C13—C14—H19 109.6 C32—C33—H50 109.3
C15—C14—H19 109.6 H49—C33—H50 107.9
C13—C14—H20 109.6 C33—C34—C35 110.85 (14)
C15—C14—H20 109.6 C33—C34—H51 109.5
H19—C14—H20 108.1 C35—C34—H51 109.5
C16—C15—C14 111.69 (14) C33—C34—H52 109.5
C16—C15—H21 109.3 C35—C34—H52 109.5
C14—C15—H21 109.3 H51—C34—H52 108.1
C16—C15—H22 109.3 C34—C35—C36 110.99 (14)
C14—C15—H22 109.3 C34—C35—H53 109.4
H21—C15—H22 107.9 C36—C35—H53 109.4
C15—C16—C17 111.43 (14) C34—C35—H54 109.4
C15—C16—H23 109.3 C36—C35—H54 109.4
C17—C16—H23 109.3 H53—C35—H54 108.0
C15—C16—H24 109.3 C31—C36—C35 110.63 (13)
C17—C16—H24 109.3 C31—C36—H55 109.5
H23—C16—H24 108.0 C35—C36—H55 109.5
C16—C17—C18 110.53 (14) C31—C36—H56 109.5
C16—C17—H25 109.5 C35—C36—H56 109.5
C18—C17—H25 109.5 H55—C36—H56 108.1
C16—C17—H26 109.5 C1—N1—C7 116.72 (13)
C18—C17—H26 109.5 C1—N1—Fe 123.97 (11)
H25—C17—H26 108.1 C7—N1—Fe 119.30 (10)
C13—C18—C17 110.69 (14) C1—N2—C13 124.24 (14)
C13—C18—H27 109.5 C1—N2—H1 117.7 (14)
C17—C18—H27 109.5 C13—N2—H1 116.7 (14)
C13—C18—H28 109.5 C19—N3—C25 117.06 (13)
C17—C18—H28 109.5 C19—N3—Fe 123.80 (11)
H27—C18—H28 108.1 C25—N3—Fe 119.04 (10)
N3—C19—N4 122.01 (14) C19—N4—C31 126.11 (13)
N3—C19—C20 121.58 (14) C19—N4—H29 117.3 (13)
N4—C19—C20 116.41 (14) C31—N4—H29 116.6 (13)
C21—C20—C19 174.78 (17) N1—Fe—N3 108.64 (6)
C20—C21—C22 177.90 (18) N1—Fe—Cl2 114.76 (5)
C21—C22—C23 119.33 (16) N3—Fe—Cl2 106.66 (5)
C21—C22—C24 118.22 (15) N1—Fe—Cl1 105.69 (5)
C23—C22—C24 58.66 (12) N3—Fe—Cl1 114.71 (5)
C21—C22—H30 116.1 Cl2—Fe—Cl1 106.61 (4)
C3—C4—C5—C6 −107.90 (17) C31—C32—C33—C34 54.38 (19)
C3—C4—C6—C5 108.49 (17) C32—C33—C34—C35 −54.99 (19)
N1—C7—C8—C9 −179.50 (13) C33—C34—C35—C36 56.42 (19)
C12—C7—C8—C9 57.43 (17) N4—C31—C36—C35 177.45 (13)
C7—C8—C9—C10 −53.92 (19) C32—C31—C36—C35 56.28 (18)
C8—C9—C10—C11 52.2 (2) C34—C35—C36—C31 −57.25 (19)
C9—C10—C11—C12 −54.00 (19) N2—C1—N1—C7 −173.40 (14)
N1—C7—C12—C11 178.12 (13) C2—C1—N1—C7 5.2 (2)
C8—C7—C12—C11 −59.07 (18) N2—C1—N1—Fe 5.9 (2)
C10—C11—C12—C7 57.54 (18) C2—C1—N1—Fe −175.49 (11)
N2—C13—C14—C15 179.28 (13) C12—C7—N1—C1 −151.55 (14)
C18—C13—C14—C15 −56.38 (18) C8—C7—N1—C1 85.76 (17)
C13—C14—C15—C16 55.25 (19) C12—C7—N1—Fe 29.09 (16)
C14—C15—C16—C17 −55.31 (19) C8—C7—N1—Fe −93.61 (13)
C15—C16—C17—C18 55.58 (19) N1—C1—N2—C13 −167.61 (15)
N2—C13—C18—C17 −178.89 (14) C2—C1—N2—C13 13.7 (2)
C14—C13—C18—C17 57.55 (18) C14—C13—N2—C1 −156.41 (15)
C16—C17—C18—C13 −56.52 (19) C18—C13—N2—C1 79.44 (19)
C21—C22—C23—C24 107.03 (19) N4—C19—N3—C25 −175.90 (14)
C21—C22—C24—C23 −108.9 (2) C20—C19—N3—C25 5.0 (2)
N3—C25—C26—C27 178.69 (13) N4—C19—N3—Fe 0.3 (2)
C30—C25—C26—C27 55.11 (18) C20—C19—N3—Fe −178.76 (11)
C25—C26—C27—C28 −55.9 (2) C26—C25—N3—C19 85.50 (17)
C26—C27—C28—C29 56.7 (2) C30—C25—N3—C19 −150.99 (14)
C27—C28—C29—C30 −57.4 (2) C26—C25—N3—Fe −90.90 (14)
N3—C25—C30—C29 −178.35 (13) C30—C25—N3—Fe 32.62 (16)
C26—C25—C30—C29 −55.34 (18) N3—C19—N4—C31 −177.79 (14)
C28—C29—C30—C25 56.85 (19) C20—C19—N4—C31 1.3 (2)
N4—C31—C32—C33 −178.60 (13) C36—C31—N4—C19 84.39 (19)
C36—C31—C32—C33 −54.92 (18) C32—C31—N4—C19 −152.79 (15)