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. 2016 Sep 5;72(Pt 10):1380–1382. doi: 10.1107/S2056989016013864
O1—C3 1.436 (3) C18—H18A 0.9600
O2—C11 1.447 (4) C19—H19 0.9300
O2—C17 1.440 (4) C20—H20A 0.9300
O1—H1O 0.80 (4) C20—H20B 0.9300
C1—C6 1.555 (3) C21—C26 1.562 (3)
C1—C12 1.564 (4) C21—C32 1.559 (3)
C1—C2 1.534 (4) C21—C22 1.532 (3)
C1—C13 1.546 (4) C21—C33 1.537 (4)
C2—C3 1.520 (4) C22—C23 1.515 (4)
C3—C4 1.511 (4) C23—C24 1.520 (4)
O3—C23 1.437 (3) C24—C25 1.525 (4)
C4—C5 1.533 (4) C25—C27 1.538 (4)
O4—C37 1.443 (4) C25—C28 1.541 (5)
O4—C31 1.455 (3) C25—C26 1.551 (4)
C5—C7 1.541 (5) C26—C29 1.526 (4)
C5—C6 1.549 (4) C29—C30 1.527 (4)
C5—C8 1.534 (4) C30—C31 1.522 (4)
C6—C9 1.529 (4) C31—C32 1.532 (4)
C9—C10 1.524 (4) C31—C34 1.532 (4)
C10—C11 1.520 (4) C32—C35 1.528 (4)
C11—C12 1.540 (4) C35—C36 1.519 (4)
C11—C14 1.530 (4) C36—C37 1.528 (5)
C12—C15 1.522 (4) C37—C39 1.505 (5)
C15—C16 1.513 (4) C37—C38 1.518 (5)
C16—C17 1.530 (5) C39—C40 1.305 (7)
C17—C19 1.511 (6) C22—H22A 0.9700
C17—C18 1.532 (6) C22—H22B 0.9700
C19—C20 1.293 (8) C23—H23 0.9800
C2—H2A 0.9700 C24—H24A 0.9700
C2—H2B 0.9700 C24—H24B 0.9700
O3—H3O 0.81 (4) C26—H26 0.9800
C3—H3 0.9800 C27—H27A 0.9600
C4—H4B 0.9700 C27—H27B 0.9600
C4—H4A 0.9700 C27—H27C 0.9600
C6—H6 0.9800 C28—H28A 0.9600
C7—H7B 0.9600 C28—H28B 0.9600
C7—H7A 0.9600 C28—H28C 0.9600
C7—H7C 0.9600 C29—H29A 0.9700
C8—H8B 0.9600 C29—H29B 0.9700
C8—H8A 0.9600 C30—H30A 0.9700
C8—H8C 0.9600 C30—H30B 0.9700
C9—H9B 0.9700 C32—H32 0.9800
C9—H9A 0.9700 C33—H33A 0.9600
C10—H10B 0.9700 C33—H33B 0.9600
C10—H10A 0.9700 C33—H33C 0.9600
C12—H12 0.9800 C34—H34A 0.9600
C13—H13C 0.9600 C34—H34B 0.9600
C13—H13A 0.9600 C34—H34C 0.9600
C13—H13B 0.9600 C35—H35A 0.9700
C14—H14C 0.9600 C35—H35B 0.9700
C14—H14A 0.9600 C36—H36A 0.9700
C14—H14B 0.9600 C36—H36B 0.9700
C15—H15A 0.9700 C38—H38A 0.9600
C15—H15B 0.9700 C38—H38B 0.9600
C16—H16A 0.9700 C38—H38C 0.9600
C16—H16B 0.9700 C39—H39 0.9300
C18—H18C 0.9600 C40—H40A 0.9300
C18—H18B 0.9600 C40—H40B 0.9300
C11—O2—C17 119.5 (2) H20A—C20—H20B 120.00
C3—O1—H1O 110 (3) C19—C20—H20A 120.00
C2—C1—C6 107.9 (2) C22—C21—C26 107.7 (2)
C2—C1—C12 108.0 (2) C22—C21—C32 108.10 (19)
C6—C1—C12 106.05 (19) C26—C21—C32 105.98 (19)
C6—C1—C13 114.7 (2) C26—C21—C33 114.4 (2)
C12—C1—C13 111.6 (2) C32—C21—C33 111.7 (2)
C2—C1—C13 108.3 (2) C22—C21—C33 108.8 (2)
C1—C2—C3 114.6 (2) C21—C22—C23 114.9 (2)
O1—C3—C2 110.0 (2) O3—C23—C22 109.8 (2)
O1—C3—C4 111.5 (2) O3—C23—C24 111.2 (2)
C2—C3—C4 111.4 (2) C22—C23—C24 111.9 (2)
C3—C4—C5 114.8 (2) C23—C24—C25 114.9 (2)
C31—O4—C37 119.1 (2) C24—C25—C27 110.9 (2)
C4—C5—C7 106.7 (2) C24—C25—C28 106.9 (3)
C4—C5—C8 110.7 (2) C26—C25—C27 114.7 (2)
C6—C5—C8 114.9 (2) C26—C25—C28 108.9 (2)
C7—C5—C8 107.5 (2) C27—C25—C28 107.3 (3)
C4—C5—C6 107.9 (2) C24—C25—C26 107.9 (2)
C6—C5—C7 108.8 (2) C21—C26—C25 116.3 (2)
C1—C6—C5 116.4 (2) C25—C26—C29 115.4 (2)
C5—C6—C9 115.3 (2) C21—C26—C29 111.2 (2)
C1—C6—C9 111.3 (2) C26—C29—C30 110.6 (2)
C6—C9—C10 110.8 (2) C29—C30—C31 112.2 (2)
C9—C10—C11 112.6 (2) O4—C31—C32 107.8 (2)
O2—C11—C12 108.1 (2) O4—C31—C34 109.6 (2)
O2—C11—C14 109.3 (2) O4—C31—C30 103.9 (2)
C10—C11—C14 109.5 (2) C30—C31—C34 109.0 (2)
C12—C11—C14 116.4 (2) C32—C31—C34 116.8 (2)
O2—C11—C10 103.9 (2) C30—C31—C32 109.2 (2)
C10—C11—C12 108.9 (2) C21—C32—C31 116.2 (2)
C1—C12—C11 115.6 (2) C21—C32—C35 116.4 (2)
C1—C12—C15 117.3 (2) C31—C32—C35 109.7 (2)
C11—C12—C15 109.5 (2) C32—C35—C36 108.5 (2)
C12—C15—C16 108.8 (3) C35—C36—C37 113.8 (3)
C15—C16—C17 113.2 (3) O4—C37—C38 103.8 (3)
O2—C17—C19 110.7 (3) O4—C37—C39 110.1 (3)
C16—C17—C18 110.5 (3) C36—C37—C38 110.2 (3)
O2—C17—C18 103.5 (3) C36—C37—C39 114.1 (3)
C18—C17—C19 107.4 (3) C38—C37—C39 107.4 (3)
C16—C17—C19 113.6 (4) O4—C37—C36 110.5 (2)
O2—C17—C16 110.7 (3) C37—C39—C40 128.2 (4)
C17—C19—C20 128.0 (4) C21—C22—H22A 109.00
C1—C2—H2A 109.00 C21—C22—H22B 109.00
C3—C2—H2A 109.00 C23—C22—H22A 108.00
C3—C2—H2B 109.00 C23—C22—H22B 108.00
C1—C2—H2B 108.00 H22A—C22—H22B 108.00
H2A—C2—H2B 108.00 O3—C23—H23 108.00
C2—C3—H3 108.00 C22—C23—H23 108.00
C4—C3—H3 108.00 C24—C23—H23 108.00
O1—C3—H3 108.00 C23—C24—H24A 109.00
C23—O3—H3O 108 (3) C23—C24—H24B 109.00
C3—C4—H4B 109.00 C25—C24—H24A 109.00
C5—C4—H4A 109.00 C25—C24—H24B 109.00
H4A—C4—H4B 108.00 H24A—C24—H24B 108.00
C5—C4—H4B 109.00 C21—C26—H26 104.00
C3—C4—H4A 109.00 C25—C26—H26 104.00
C9—C6—H6 104.00 C29—C26—H26 104.00
C1—C6—H6 104.00 C25—C27—H27A 109.00
C5—C6—H6 104.00 C25—C27—H27B 109.00
C5—C7—H7B 109.00 C25—C27—H27C 109.00
C5—C7—H7A 109.00 H27A—C27—H27B 109.00
H7A—C7—H7C 109.00 H27A—C27—H27C 110.00
C5—C7—H7C 109.00 H27B—C27—H27C 110.00
H7A—C7—H7B 109.00 C25—C28—H28A 110.00
H7B—C7—H7C 110.00 C25—C28—H28B 109.00
C5—C8—H8B 109.00 C25—C28—H28C 109.00
C5—C8—H8C 109.00 H28A—C28—H28B 109.00
H8A—C8—H8C 109.00 H28A—C28—H28C 110.00
H8B—C8—H8C 110.00 H28B—C28—H28C 109.00
H8A—C8—H8B 109.00 C26—C29—H29A 110.00
C5—C8—H8A 109.00 C26—C29—H29B 110.00
C6—C9—H9B 109.00 C30—C29—H29A 110.00
C10—C9—H9B 109.00 C30—C29—H29B 110.00
H9A—C9—H9B 108.00 H29A—C29—H29B 108.00
C6—C9—H9A 110.00 C29—C30—H30A 109.00
C10—C9—H9A 109.00 C29—C30—H30B 109.00
C11—C10—H10A 109.00 C31—C30—H30A 109.00
C9—C10—H10A 109.00 C31—C30—H30B 109.00
C9—C10—H10B 109.00 H30A—C30—H30B 108.00
H10A—C10—H10B 108.00 C21—C32—H32 104.00
C11—C10—H10B 109.00 C31—C32—H32 104.00
C11—C12—H12 104.00 C35—C32—H32 104.00
C1—C12—H12 104.00 C21—C33—H33A 109.00
C15—C12—H12 104.00 C21—C33—H33B 110.00
C1—C13—H13A 109.00 C21—C33—H33C 109.00
H13A—C13—H13B 109.00 H33A—C33—H33B 109.00
C1—C13—H13B 110.00 H33A—C33—H33C 110.00
H13B—C13—H13C 110.00 H33B—C33—H33C 109.00
C1—C13—H13C 109.00 C31—C34—H34A 110.00
H13A—C13—H13C 109.00 C31—C34—H34B 109.00
C11—C14—H14B 110.00 C31—C34—H34C 109.00
C11—C14—H14A 109.00 H34A—C34—H34B 109.00
H14A—C14—H14C 109.00 H34A—C34—H34C 109.00
C11—C14—H14C 110.00 H34B—C34—H34C 110.00
H14A—C14—H14B 109.00 C32—C35—H35A 110.00
H14B—C14—H14C 109.00 C32—C35—H35B 110.00
C12—C15—H15B 110.00 C36—C35—H35A 110.00
C16—C15—H15A 110.00 C36—C35—H35B 110.00
H15A—C15—H15B 108.00 H35A—C35—H35B 108.00
C16—C15—H15B 110.00 C35—C36—H36A 109.00
C12—C15—H15A 110.00 C35—C36—H36B 109.00
C15—C16—H16A 109.00 C37—C36—H36A 109.00
C17—C16—H16A 109.00 C37—C36—H36B 109.00
C17—C16—H16B 109.00 H36A—C36—H36B 108.00
H16A—C16—H16B 108.00 C37—C38—H38A 110.00
C15—C16—H16B 109.00 C37—C38—H38B 109.00
C17—C18—H18C 109.00 C37—C38—H38C 109.00
C17—C18—H18A 109.00 H38A—C38—H38B 109.00
C17—C18—H18B 109.00 H38A—C38—H38C 109.00
H18B—C18—H18C 109.00 H38B—C38—H38C 110.00
H18A—C18—H18B 110.00 C37—C39—H39 116.00
H18A—C18—H18C 110.00 C40—C39—H39 116.00
C20—C19—H19 116.00 C39—C40—H40A 120.00
C17—C19—H19 116.00 C39—C40—H40B 120.00
C19—C20—H20B 120.00 H40A—C40—H40B 120.00
C17—O2—C11—C10 −169.9 (2) C15—C16—C17—C19 78.7 (4)
C17—O2—C11—C12 −54.3 (3) C15—C16—C17—C18 −160.6 (3)
C17—O2—C11—C14 73.2 (3) C15—C16—C17—O2 −46.6 (4)
C11—O2—C17—C19 −78.7 (4) C18—C17—C19—C20 −102.8 (5)
C11—O2—C17—C16 48.2 (4) O2—C17—C19—C20 145.0 (4)
C11—O2—C17—C18 166.6 (3) C16—C17—C19—C20 19.7 (5)
C12—C1—C2—C3 −165.9 (2) C32—C21—C22—C23 −165.4 (2)
C13—C1—C6—C5 −68.4 (3) C33—C21—C26—C25 −68.0 (3)
C13—C1—C2—C3 73.1 (3) C33—C21—C22—C23 73.2 (3)
C6—C1—C2—C3 −51.7 (3) C26—C21—C22—C23 −51.3 (3)
C2—C1—C12—C15 −57.2 (3) C22—C21—C32—C35 −58.3 (3)
C13—C1—C6—C9 66.6 (3) C33—C21—C26—C29 66.8 (3)
C2—C1—C12—C11 171.2 (2) C22—C21—C32—C31 170.2 (2)
C12—C1—C6—C9 −57.1 (3) C32—C21—C26—C29 −56.7 (3)
C13—C1—C12—C15 61.8 (3) C33—C21—C32—C35 61.3 (3)
C6—C1—C12—C11 55.8 (3) C26—C21—C32—C31 55.0 (3)
C6—C1—C12—C15 −172.6 (2) C26—C21—C32—C35 −173.5 (2)
C13—C1—C12—C11 −69.8 (3) C33—C21—C32—C31 −70.2 (3)
C12—C1—C6—C5 168.0 (2) C32—C21—C26—C25 168.5 (2)
C2—C1—C6—C9 −172.6 (2) C22—C21—C26—C29 −172.2 (2)
C2—C1—C6—C5 52.5 (3) C22—C21—C26—C25 53.0 (3)
C1—C2—C3—C4 53.9 (3) C21—C22—C23—C24 52.8 (3)
C1—C2—C3—O1 178.0 (2) C21—C22—C23—O3 176.9 (2)
O1—C3—C4—C5 −177.3 (2) O3—C23—C24—C25 −176.2 (2)
C2—C3—C4—C5 −54.1 (3) C22—C23—C24—C25 −53.0 (3)
C3—C4—C5—C8 −74.5 (3) C23—C24—C25—C28 168.7 (3)
C3—C4—C5—C7 168.9 (2) C23—C24—C25—C27 −74.6 (3)
C3—C4—C5—C6 52.1 (3) C23—C24—C25—C26 51.8 (3)
C37—O4—C31—C32 −55.5 (3) C27—C25—C26—C21 70.9 (3)
C37—O4—C31—C30 −171.2 (2) C27—C25—C26—C29 −62.1 (3)
C37—O4—C31—C34 72.5 (3) C24—C25—C26—C29 173.8 (2)
C31—O4—C37—C38 166.7 (3) C28—C25—C26—C29 58.2 (3)
C31—O4—C37—C39 −78.5 (3) C28—C25—C26—C21 −168.9 (3)
C31—O4—C37—C36 48.5 (3) C24—C25—C26—C21 −53.3 (3)
C7—C5—C6—C1 −167.9 (2) C25—C26—C29—C30 −164.0 (2)
C7—C5—C6—C9 58.9 (3) C21—C26—C29—C30 60.8 (3)
C4—C5—C6—C9 174.3 (2) C26—C29—C30—C31 −58.3 (3)
C8—C5—C6—C1 71.5 (3) C29—C30—C31—C32 53.0 (3)
C8—C5—C6—C9 −61.6 (3) C29—C30—C31—C34 −75.5 (3)
C4—C5—C6—C1 −52.5 (3) C29—C30—C31—O4 167.8 (2)
C5—C6—C9—C10 −164.3 (2) O4—C31—C32—C35 59.4 (3)
C1—C6—C9—C10 60.3 (3) C34—C31—C32—C21 70.2 (3)
C6—C9—C10—C11 −57.8 (3) C30—C31—C32—C21 −53.9 (3)
C9—C10—C11—C14 −75.3 (3) C30—C31—C32—C35 171.6 (2)
C9—C10—C11—C12 53.1 (3) O4—C31—C32—C21 −166.0 (2)
C9—C10—C11—O2 168.1 (2) C34—C31—C32—C35 −64.4 (3)
C10—C11—C12—C1 −54.3 (3) C31—C32—C35—C36 −60.3 (3)
C10—C11—C12—C15 170.6 (2) C21—C32—C35—C36 165.2 (2)
O2—C11—C12—C15 58.3 (3) C32—C35—C36—C37 53.9 (3)
C14—C11—C12—C15 −65.0 (3) C35—C36—C37—O4 −46.2 (4)
C14—C11—C12—C1 70.1 (3) C35—C36—C37—C38 −160.4 (3)
O2—C11—C12—C1 −166.5 (2) C35—C36—C37—C39 78.6 (3)
C11—C12—C15—C16 −60.5 (3) O4—C37—C39—C40 142.0 (4)
C1—C12—C15—C16 165.3 (2) C36—C37—C39—C40 17.0 (6)
C12—C15—C16—C17 54.8 (4) C38—C37—C39—C40 −105.6 (5)