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. 2022 Jun 30;78(Pt 7):750–754. doi: 10.1107/S2056989022006624
Ni1—N1i 2.067 (4) C24—H24A 0.9800
Ni1—N1 2.067 (4) C24—H24B 0.9800
Ni1—N2 2.064 (4) C24—H24C 0.9800
Ni1—N2i 2.064 (4) Ni2—N3ii 2.072 (4)
Ni1—O1i 2.134 (3) Ni2—N3 2.072 (4)
Ni1—O1 2.134 (3) Ni2—N4 2.076 (4)
P2—O5 1.495 (4) Ni2—N4ii 2.076 (4)
P2—C29 1.804 (5) Ni2—O1Wii 2.105 (4)
P2—O4 1.502 (3) Ni2—O1W 2.105 (4)
P2—O6 1.576 (4) O1W—H1WA 0.8701
P1—O3 1.570 (4) O1W—H1WB 0.8691
P1—O2 1.518 (3) N3—H3 1.0000
P1—O1 1.483 (3) N3—C10 1.481 (6)
P1—C16 1.811 (5) N3—C6 1.479 (6)
P3—C38 1.813 (5) C10—H10A 0.9900
P3—O9 1.562 (4) C10—H10B 0.9900
P3—O7 1.506 (4) C10—C9ii 1.496 (7)
P3—O8 1.499 (4) N4—H4 1.0000
C29—C30 1.391 (7) N4—C9 1.486 (6)
C29—C28 1.381 (7) N4—C8 1.457 (7)
O3W—H3WA 0.8523 C9—H9A 0.9900
O3W—H3WB 0.8700 C9—H9B 0.9900
O4W—H4WA 0.8687 C7—H7A 0.9900
O4W—H4WB 0.8702 C7—H7B 0.9900
C22—C41 1.400 (6) C7—C6 1.504 (7)
C22—C23 1.402 (6) C7—C8 1.513 (7)
C22—C19 1.497 (6) C6—H6A 0.9900
C38—C39 1.380 (7) C6—H6B 0.9900
C38—C37 1.390 (7) C8—H8A 0.9900
C26—C25 1.488 (6) C8—H8B 0.9900
C26—C31 1.388 (6) Ni3—N5 2.070 (4)
C26—C27 1.392 (6) Ni3—N5iii 2.070 (5)
N1—H1 1.0000 Ni3—N6 2.056 (5)
N1—C5 1.482 (6) Ni3—N6iii 2.056 (5)
N1—C1 1.474 (6) Ni3—O2Wiii 2.137 (3)
O3—H3C 0.8400 Ni3—O2W 2.136 (3)
C34—C35 1.497 (6) O2W—H2WA 0.8638
C34—C41 1.414 (6) O2W—H2WB 0.8553
C34—C32 1.401 (6) N5—H5 1.0000
N2—H2 1.0000 N5—C15 1.497 (7)
N2—C3 1.469 (6) N5—C11 1.431 (8)
N2—C4 1.477 (6) O7W—H7WA 0.8613
C3—H3A 0.9900 O7W—H7WB 0.8521
C3—H3B 0.9900 N6—H6 1.0000
C3—C2 1.521 (7) N6—C14 1.452 (7)
O9—H9C 0.8400 N6—C13 1.487 (8)
C35—C36 1.368 (7) C14—H14A 0.9900
C35—C40 1.392 (6) C14—H14B 0.9900
C41—C42 1.507 (6) C14—C15iii 1.507 (9)
C23—C25 1.396 (6) O6W—H6WA 0.8706
C23—C24 1.510 (6) O6W—H6WB 0.8688
C30—H30 0.9500 O5W—H5WA 0.8696
C30—C31 1.382 (7) O5W—H5WB 0.8704
C25—C32 1.409 (6) O6—H6C 0.8400
C5—H5A 0.9900 C17—H17 0.9500
C5—H5B 0.9900 C17—C16 1.387 (6)
C5—C4i 1.513 (7) C17—C18 1.396 (6)
C33—H33A 0.9800 C18—H18 0.9500
C33—H33B 0.9800 C40—H40 0.9500
C33—H33C 0.9800 C1—H1A 0.9900
C33—C32 1.506 (6) C1—H1B 0.9900
C39—H39 0.9500 C28—H28 0.9500
C39—C40 1.399 (6) C28—C27 1.375 (7)
C42—H42A 0.9800 C31—H31 0.9500
C42—H42B 0.9800 C13—H13A 0.9900
C42—H42C 0.9800 C13—H13B 0.9900
C36—H36 0.9500 C13—C12 1.506 (9)
C36—C37 1.385 (6) C15—H15A 0.9900
C19—C20 1.391 (6) C15—H15B 0.9900
C19—C18 1.393 (6) C11—H11A 0.9900
C21—H21 0.9500 C11—H11B 0.9900
C21—C20 1.389 (6) C11—C12 1.514 (10)
C21—C16 1.398 (6) C27—H27 0.9500
C20—H20 0.9500 C12—H12A 0.9900
C2—H2A 0.9900 C12—H12B 0.9900
C2—H2B 0.9900 C4—H4A 0.9900
C2—C1 1.513 (7) C4—H4B 0.9900
C37—H37 0.9500
N1—Ni1—N1i 180.0 N4—Ni2—O1W 89.10 (17)
N1—Ni1—O1i 91.79 (14) N4ii—Ni2—O1W 90.90 (17)
N1i—Ni1—O1i 88.21 (14) N4ii—Ni2—O1Wii 89.10 (17)
N1i—Ni1—O1 91.79 (14) N4—Ni2—N4ii 180.00 (13)
N1—Ni1—O1 88.21 (14) Ni2—O1W—H1WA 106.8
N1—Ni1—N2i 85.31 (16) Ni2—O1W—H1WB 108.1
N1i—Ni1—N2 85.31 (16) H1WA—O1W—H1WB 104.5
N1i—Ni1—N2i 94.69 (16) Ni2—N3—H3 107.3
N1—Ni1—N2 94.69 (16) C10—N3—Ni2 105.7 (3)
N2i—Ni1—N2 180.0 C10—N3—H3 107.3
N2i—Ni1—O1 90.47 (15) C6—N3—Ni2 114.6 (3)
N2—Ni1—O1 89.53 (15) C6—N3—H3 107.3
N2i—Ni1—O1i 89.53 (15) C6—N3—C10 114.3 (4)
N2—Ni1—O1i 90.47 (15) N3—C10—H10A 109.9
O1i—Ni1—O1 180.0 N3—C10—H10B 109.9
O5—P2—C29 110.3 (2) N3—C10—C9ii 109.1 (4)
O5—P2—O4 115.4 (2) H10A—C10—H10B 108.3
O5—P2—O6 111.3 (2) C9ii—C10—H10A 109.9
O4—P2—C29 108.0 (2) C9ii—C10—H10B 109.9
O4—P2—O6 110.5 (2) Ni2—N4—H4 106.9
O6—P2—C29 100.2 (2) C9—N4—Ni2 106.4 (3)
O3—P1—C16 102.1 (2) C9—N4—H4 106.9
O2—P1—O3 110.2 (2) C8—N4—Ni2 115.2 (3)
O2—P1—C16 107.1 (2) C8—N4—H4 106.9
O1—P1—O3 111.4 (2) C8—N4—C9 114.0 (4)
O1—P1—O2 115.2 (2) C10ii—C9—H9A 110.1
O1—P1—C16 110.06 (19) C10ii—C9—H9B 110.1
O9—P3—C38 101.5 (2) N4—C9—C10ii 108.1 (4)
O7—P3—C38 107.6 (2) N4—C9—H9A 110.1
O7—P3—O9 109.8 (2) N4—C9—H9B 110.1
O8—P3—C38 109.4 (2) H9A—C9—H9B 108.4
O8—P3—O9 111.8 (2) H7A—C7—H7B 107.3
O8—P3—O7 115.7 (2) C6—C7—H7A 108.1
C30—C29—P2 120.9 (4) C6—C7—H7B 108.1
C28—C29—P2 121.0 (4) C6—C7—C8 116.9 (5)
C28—C29—C30 118.0 (4) C8—C7—H7A 108.1
H3WA—O3W—H3WB 98.3 C8—C7—H7B 108.1
H4WA—O4W—H4WB 104.4 N3—C6—C7 112.6 (4)
C41—C22—C23 120.1 (4) N3—C6—H6A 109.1
C41—C22—C19 118.6 (4) N3—C6—H6B 109.1
C23—C22—C19 120.9 (4) C7—C6—H6A 109.1
C39—C38—P3 121.3 (4) C7—C6—H6B 109.1
C39—C38—C37 118.6 (4) H6A—C6—H6B 107.8
C37—C38—P3 120.1 (4) N4—C8—C7 111.9 (5)
C31—C26—C25 123.6 (4) N4—C8—H8A 109.2
C31—C26—C27 116.3 (4) N4—C8—H8B 109.2
C27—C26—C25 120.1 (4) C7—C8—H8A 109.2
Ni1—N1—H1 106.9 C7—C8—H8B 109.2
C5—N1—Ni1 104.8 (3) H8A—C8—H8B 107.9
C5—N1—H1 106.9 O2W—Ni3—O2Wiii 180.0
C1—N1—Ni1 116.4 (3) N5iii—Ni3—O2W 91.54 (15)
C1—N1—H1 106.9 N5—Ni3—O2W 88.46 (15)
C1—N1—C5 114.2 (4) N5iii—Ni3—O2Wiii 88.46 (15)
P1—O3—H3C 109.5 N5—Ni3—O2Wiii 91.54 (15)
C41—C34—C35 117.8 (4) N5—Ni3—N5iii 180.0
C32—C34—C35 121.4 (4) N6—Ni3—O2W 89.19 (16)
C32—C34—C41 120.8 (4) N6iii—Ni3—O2W 90.81 (16)
Ni1—N2—H2 106.6 N6iii—Ni3—O2Wiii 89.19 (16)
C3—N2—Ni1 116.1 (3) N6—Ni3—O2Wiii 90.81 (16)
C3—N2—H2 106.6 N5—Ni3—N6iii 85.2 (2)
C3—N2—C4 114.4 (4) N5—Ni3—N6 94.8 (2)
C4—N2—Ni1 106.0 (3) N5iii—Ni3—N6 85.2 (2)
C4—N2—H2 106.6 N5iii—Ni3—N6iii 94.8 (2)
N2—C3—H3A 109.1 N6iii—Ni3—N6 180.0
N2—C3—H3B 109.1 Ni3—O2W—H2WA 110.2
N2—C3—C2 112.3 (4) Ni3—O2W—H2WB 109.7
H3A—C3—H3B 107.9 H2WA—O2W—H2WB 103.1
C2—C3—H3A 109.1 Ni3—N5—H5 106.1
C2—C3—H3B 109.1 C15—N5—Ni3 105.8 (4)
P3—O9—H9C 109.5 C15—N5—H5 106.1
C36—C35—C34 119.7 (4) C11—N5—Ni3 117.4 (4)
C36—C35—C40 118.5 (4) C11—N5—H5 106.1
C40—C35—C34 121.7 (4) C11—N5—C15 114.5 (5)
C22—C41—C34 119.4 (4) H7WA—O7W—H7WB 94.0
C22—C41—C42 119.5 (4) Ni3—N6—H6 106.1
C34—C41—C42 121.1 (4) C14—N6—Ni3 107.9 (4)
C22—C23—C24 118.7 (4) C14—N6—H6 106.1
C25—C23—C22 120.0 (4) C14—N6—C13 114.0 (5)
C25—C23—C24 121.2 (4) C13—N6—Ni3 115.9 (4)
C29—C30—H30 119.4 C13—N6—H6 106.1
C31—C30—C29 121.2 (5) N6—C14—H14A 109.8
C31—C30—H30 119.4 N6—C14—H14B 109.8
C23—C25—C26 118.9 (4) N6—C14—C15iii 109.4 (5)
C23—C25—C32 120.8 (4) H14A—C14—H14B 108.2
C32—C25—C26 120.2 (4) C15iii—C14—H14A 109.8
N1—C5—H5A 110.0 C15iii—C14—H14B 109.8
N1—C5—H5B 110.0 H6WA—O6W—H6WB 104.5
N1—C5—C4i 108.4 (4) H5WA—O5W—H5WB 104.5
H5A—C5—H5B 108.4 P1—O1—Ni1 167.3 (2)
C4i—C5—H5A 110.0 P2—O6—H6C 109.5
C4i—C5—H5B 110.0 C16—C17—H17 119.7
H33A—C33—H33B 109.5 C16—C17—C18 120.5 (4)
H33A—C33—H33C 109.5 C18—C17—H17 119.7
H33B—C33—H33C 109.5 C21—C16—P1 122.4 (4)
C32—C33—H33A 109.5 C17—C16—P1 118.7 (3)
C32—C33—H33B 109.5 C17—C16—C21 118.7 (4)
C32—C33—H33C 109.5 C19—C18—C17 121.1 (4)
C38—C39—H39 119.6 C19—C18—H18 119.5
C38—C39—C40 120.8 (5) C17—C18—H18 119.5
C40—C39—H39 119.6 C35—C40—C39 120.0 (5)
C41—C42—H42A 109.5 C35—C40—H40 120.0
C41—C42—H42B 109.5 C39—C40—H40 120.0
C41—C42—H42C 109.5 N1—C1—C2 112.0 (4)
H42A—C42—H42B 109.5 N1—C1—H1A 109.2
H42A—C42—H42C 109.5 N1—C1—H1B 109.2
H42B—C42—H42C 109.5 C2—C1—H1A 109.2
C35—C36—H36 119.1 C2—C1—H1B 109.2
C35—C36—C37 121.8 (5) H1A—C1—H1B 107.9
C37—C36—H36 119.1 C29—C28—H28 120.0
C20—C19—C22 124.0 (4) C27—C28—C29 120.1 (5)
C20—C19—C18 117.9 (4) C27—C28—H28 120.0
C18—C19—C22 118.0 (4) C26—C31—H31 119.3
C20—C21—H21 119.9 C30—C31—C26 121.4 (4)
C20—C21—C16 120.2 (4) C30—C31—H31 119.3
C16—C21—H21 119.9 N6—C13—H13A 109.2
C19—C20—H20 119.3 N6—C13—H13B 109.2
C21—C20—C19 121.5 (4) N6—C13—C12 112.1 (5)
C21—C20—H20 119.3 H13A—C13—H13B 107.9
C3—C2—H2A 108.4 C12—C13—H13A 109.2
C3—C2—H2B 108.4 C12—C13—H13B 109.2
H2A—C2—H2B 107.5 N5—C15—C14iii 110.1 (5)
C1—C2—C3 115.4 (4) N5—C15—H15A 109.6
C1—C2—H2A 108.4 N5—C15—H15B 109.6
C1—C2—H2B 108.4 C14iii—C15—H15A 109.6
C38—C37—H37 120.0 C14iii—C15—H15B 109.6
C36—C37—C38 120.1 (5) H15A—C15—H15B 108.2
C36—C37—H37 120.0 N5—C11—H11A 109.3
C34—C32—C25 118.8 (4) N5—C11—H11B 109.3
C34—C32—C33 120.2 (4) N5—C11—C12 111.5 (5)
C25—C32—C33 121.0 (4) H11A—C11—H11B 108.0
C23—C24—H24A 109.5 C12—C11—H11A 109.3
C23—C24—H24B 109.5 C12—C11—H11B 109.3
C23—C24—H24C 109.5 C26—C27—H27 118.5
H24A—C24—H24B 109.5 C28—C27—C26 123.0 (5)
H24A—C24—H24C 109.5 C28—C27—H27 118.5
H24B—C24—H24C 109.5 C13—C12—C11 118.5 (6)
O1Wii—Ni2—O1W 180.0 C13—C12—H12A 107.7
N3—Ni2—O1W 88.65 (15) C13—C12—H12B 107.7
N3ii—Ni2—O1Wii 88.65 (15) C11—C12—H12A 107.7
N3—Ni2—O1Wii 91.35 (15) C11—C12—H12B 107.7
N3ii—Ni2—O1W 91.35 (15) H12A—C12—H12B 107.1
N3—Ni2—N3ii 180.0 N2—C4—C5i 107.4 (4)
N3—Ni2—N4ii 84.66 (16) N2—C4—H4A 110.2
N3ii—Ni2—N4ii 95.34 (16) N2—C4—H4B 110.2
N3ii—Ni2—N4 84.66 (16) C5i—C4—H4A 110.2
N3—Ni2—N4 95.34 (16) C5i—C4—H4B 110.2
N4—Ni2—O1Wii 90.90 (17) H4A—C4—H4B 108.5
Ni1—N1—C5—C4i 44.0 (4) O7—P3—C38—C37 38.0 (5)
Ni1—N1—C1—C2 −55.0 (5) C36—C35—C40—C39 −2.7 (7)
Ni1—N2—C3—C2 55.3 (5) C19—C22—C41—C34 169.3 (4)
Ni1—N2—C4—C5i −42.6 (4) C19—C22—C41—C42 −9.3 (6)
P2—C29—C30—C31 −177.8 (4) C19—C22—C23—C25 −169.7 (4)
P2—C29—C28—C27 177.0 (4) C19—C22—C23—C24 12.3 (6)
P3—C38—C39—C40 −176.5 (4) O8—P3—C38—C39 −15.9 (5)
P3—C38—C37—C36 177.2 (4) O8—P3—C38—C37 164.4 (4)
O5—P2—C29—C30 29.0 (5) C20—C19—C18—C17 −1.5 (7)
O5—P2—C29—C28 −149.2 (4) C20—C21—C16—P1 173.3 (4)
C29—C30—C31—C26 0.7 (8) C20—C21—C16—C17 −2.0 (7)
C29—C28—C27—C26 1.1 (8) C37—C38—C39—C40 3.2 (7)
O4—P2—C29—C30 −98.0 (4) C32—C34—C35—C36 −105.9 (5)
O4—P2—C29—C28 83.8 (4) C32—C34—C35—C40 77.4 (6)
C22—C23—C25—C26 175.0 (4) C32—C34—C41—C22 2.2 (7)
C22—C23—C25—C32 −1.0 (7) C32—C34—C41—C42 −179.2 (4)
C22—C19—C20—C21 −174.9 (4) C24—C23—C25—C26 −7.1 (7)
C22—C19—C18—C17 175.5 (4) C24—C23—C25—C32 176.9 (4)
C38—C39—C40—C35 −0.6 (8) Ni2—N3—C10—C9ii 43.0 (5)
C26—C25—C32—C34 −177.1 (4) Ni2—N3—C6—C7 −54.7 (5)
C26—C25—C32—C33 2.1 (7) Ni2—N4—C9—C10ii −41.1 (5)
O3—P1—O1—Ni1 149.1 (9) Ni2—N4—C8—C7 55.8 (5)
O3—P1—C16—C21 25.1 (4) C10—N3—C6—C7 −176.9 (4)
O3—P1—C16—C17 −159.6 (3) C9—N4—C8—C7 179.2 (5)
C34—C35—C36—C37 −173.4 (4) C6—N3—C10—C9ii 170.0 (4)
C34—C35—C40—C39 174.0 (4) C6—C7—C8—N4 −71.7 (6)
N2—C3—C2—C1 −71.6 (6) C8—N4—C9—C10ii −169.2 (4)
C3—N2—C4—C5i −171.9 (4) C8—C7—C6—N3 71.3 (6)
C3—C2—C1—N1 71.1 (6) Ni3—N5—C15—C14iii 37.7 (5)
O2—P1—O1—Ni1 22.6 (10) Ni3—N5—C11—C12 −53.9 (6)
O2—P1—C16—C21 141.0 (4) Ni3—N6—C14—C15iii −39.2 (5)
O2—P1—C16—C17 −43.8 (4) Ni3—N6—C13—C12 52.9 (6)
O9—P3—C38—C39 102.4 (4) N5—C11—C12—C13 69.6 (7)
O9—P3—C38—C37 −77.3 (4) N6—C13—C12—C11 −69.2 (7)
C35—C34—C41—C22 −175.0 (4) C14—N6—C13—C12 178.9 (5)
C35—C34—C41—C42 3.6 (7) O1—P1—C16—C21 −93.2 (4)
C35—C34—C32—C25 177.6 (4) O1—P1—C16—C17 82.0 (4)
C35—C34—C32—C33 −1.6 (7) O6—P2—C29—C30 146.4 (4)
C35—C36—C37—C38 −0.8 (8) O6—P2—C29—C28 −31.8 (4)
C41—C22—C23—C25 3.8 (7) C16—P1—O1—Ni1 −98.5 (10)
C41—C22—C23—C24 −174.2 (4) C16—C21—C20—C19 −0.2 (7)
C41—C22—C19—C20 85.7 (6) C16—C17—C18—C19 −0.7 (7)
C41—C22—C19—C18 −91.1 (5) C18—C19—C20—C21 1.9 (7)
C41—C34—C35—C36 71.2 (6) C18—C17—C16—P1 −173.0 (3)
C41—C34—C35—C40 −105.5 (5) C18—C17—C16—C21 2.4 (7)
C41—C34—C32—C25 0.6 (7) C40—C35—C36—C37 3.4 (7)
C41—C34—C32—C33 −178.6 (4) C1—N1—C5—C4i 172.6 (4)
C23—C22—C41—C34 −4.4 (7) C28—C29—C30—C31 0.4 (8)
C23—C22—C41—C42 177.0 (4) C31—C26—C25—C23 110.8 (5)
C23—C22—C19—C20 −100.7 (5) C31—C26—C25—C32 −73.2 (6)
C23—C22—C19—C18 82.5 (5) C31—C26—C27—C28 0.1 (7)
C23—C25—C32—C34 −1.2 (7) C13—N6—C14—C15iii −169.4 (5)
C23—C25—C32—C33 178.0 (4) C15—N5—C11—C12 −179.0 (5)
C30—C29—C28—C27 −1.3 (7) C11—N5—C15—C14iii 168.7 (5)
C25—C26—C31—C30 178.9 (5) C27—C26—C25—C23 −69.4 (6)
C25—C26—C27—C28 −179.7 (5) C27—C26—C25—C32 106.6 (5)
C5—N1—C1—C2 −177.5 (4) C27—C26—C31—C30 −0.9 (7)
C39—C38—C37—C36 −2.5 (7) C4—N2—C3—C2 179.3 (5)
O7—P3—C38—C39 −142.3 (4)