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. 2020 Oct 30;76(Pt 11):1779–1793. doi: 10.1107/S2056989020014097
N11—C16 1.487 (2) N24—C221 1.4199 (15)
N11—C12 1.490 (2) N24—C25 1.4566 (17)
N11—H111 0.927 (17) C25—C26 1.5045 (18)
N11—H112 0.930 (16) C25—H25A 0.9700
C12—C13 1.5068 (19) C25—H25B 0.9700
C12—H12A 0.9700 C26—H26A 0.9700
C12—H12B 0.9700 C26—H26B 0.9700
C13—N14 1.4556 (18) C221—C226 1.383 (2)
C13—H13A 0.9700 C221—C222 1.4027 (18)
C13—H13B 0.9700 C222—O222 1.3629 (17)
N14—C121 1.4155 (16) C222—C223 1.3863 (19)
N14—C15 1.4541 (16) C223—C224 1.376 (2)
C15—C16 1.5031 (19) C223—H223 0.9300
C15—H15A 0.9700 C224—C225 1.350 (2)
C15—H15B 0.9700 C224—H224 0.9300
C16—H16A 0.9700 C225—C226 1.384 (2)
C16—H16B 0.9700 C225—H225 0.9300
C121—C126 1.3896 (19) C226—H226 0.9300
C121—C122 1.4034 (18) O222—C227 1.4172 (17)
C122—O122 1.3673 (17) C227—H27A 0.9600
C122—C123 1.3853 (19) C227—H27B 0.9600
C123—C124 1.377 (2) C227—H27C 0.9600
C123—H123 0.9300 C31—O31 1.2281 (15)
C124—C125 1.357 (2) C31—O32 1.2793 (16)
C124—H124 0.9300 C31—C32 1.4904 (19)
C125—C126 1.3889 (19) C32—C33 1.3287 (18)
C125—H125 0.9300 C32—H32 0.9300
C126—H126 0.9300 C33—C34 1.4814 (19)
O122—C127 1.4123 (16) C33—H331 0.9300
C127—H17A 0.9600 C34—O34 1.2185 (16)
C127—H17B 0.9600 C34—O33 1.2977 (16)
C127—H17C 0.9600 O33—H33 1.074 (19)
N21—C22 1.4848 (19) C41—O41 1.2400 (15)
N21—C26 1.4849 (19) C41—O42 1.2643 (15)
N21—H211 0.974 (16) C41—C42 1.4855 (19)
N21—H212 0.894 (14) C42—C43 1.3269 (18)
C22—C23 1.5064 (18) C42—H42 0.9300
C22—H22A 0.9700 C43—C44 1.4762 (19)
C22—H22B 0.9700 C43—H431 0.9300
C23—N24 1.4592 (17) C44—O44 1.2046 (16)
C23—H23A 0.9700 C44—O43 1.3044 (16)
C23—H23B 0.9700 O43—H43 1.00 (2)
C16—N11—C12 111.87 (11) C22—C23—H23A 109.6
C16—N11—H111 111.2 (11) N24—C23—H23B 109.6
C12—N11—H111 107.9 (10) C22—C23—H23B 109.6
C16—N11—H112 106.9 (10) H23A—C23—H23B 108.1
C12—N11—H112 110.6 (10) C221—N24—C25 116.82 (11)
H111—N11—H112 108.4 (13) C221—N24—C23 114.50 (11)
N11—C12—C13 110.06 (13) C25—N24—C23 110.09 (10)
N11—C12—H12A 109.6 N24—C25—C26 109.32 (12)
C13—C12—H12A 109.6 N24—C25—H25A 109.8
N11—C12—H12B 109.6 C26—C25—H25A 109.8
C13—C12—H12B 109.6 N24—C25—H25B 109.8
H12A—C12—H12B 108.2 C26—C25—H25B 109.8
N14—C13—C12 110.14 (12) H25A—C25—H25B 108.3
N14—C13—H13A 109.6 N21—C26—C25 110.30 (12)
C12—C13—H13A 109.6 N21—C26—H26A 109.6
N14—C13—H13B 109.6 C25—C26—H26A 109.6
C12—C13—H13B 109.6 N21—C26—H26B 109.6
H13A—C13—H13B 108.1 C25—C26—H26B 109.6
C121—N14—C15 117.32 (11) H26A—C26—H26B 108.1
C121—N14—C13 115.49 (11) C226—C221—C222 117.72 (12)
C15—N14—C13 110.45 (11) C226—C221—N24 123.68 (12)
N14—C15—C16 108.98 (12) C222—C221—N24 118.57 (12)
N14—C15—H15A 109.9 O222—C222—C223 124.36 (13)
C16—C15—H15A 109.9 O222—C222—C221 115.74 (12)
N14—C15—H15B 109.9 C223—C222—C221 119.90 (14)
C16—C15—H15B 109.9 C224—C223—C222 120.46 (14)
H15A—C15—H15B 108.3 C224—C223—H223 119.8
N11—C16—C15 110.40 (13) C222—C223—H223 119.8
N11—C16—H16A 109.6 C225—C224—C223 120.36 (14)
C15—C16—H16A 109.6 C225—C224—H224 119.8
N11—C16—H16B 109.6 C223—C224—H224 119.8
C15—C16—H16B 109.6 C224—C225—C226 119.96 (15)
H16A—C16—H16B 108.1 C224—C225—H225 120.0
C126—C121—C122 117.83 (12) C226—C225—H225 120.0
C126—C121—N14 123.65 (12) C221—C226—C225 121.60 (14)
C122—C121—N14 118.45 (12) C221—C226—H226 119.2
O122—C122—C123 124.19 (13) C225—C226—H226 119.2
O122—C122—C121 115.76 (11) C222—O222—C227 119.00 (12)
C123—C122—C121 120.05 (14) O222—C227—H27A 109.5
C124—C123—C122 120.56 (14) O222—C227—H27B 109.5
C124—C123—H123 119.7 H27A—C227—H27B 109.5
C122—C123—H123 119.7 O222—C227—H27C 109.5
C125—C124—C123 120.29 (14) H27A—C227—H27C 109.5
C125—C124—H124 119.9 H27B—C227—H27C 109.5
C123—C124—H124 119.9 O31—C31—O32 123.42 (13)
C124—C125—C126 120.03 (14) O31—C31—C32 117.74 (13)
C124—C125—H125 120.0 O32—C31—C32 118.84 (12)
C126—C125—H125 120.0 C31—O32—H33 111.0 (7)
C125—C126—C121 121.23 (14) C33—C32—C31 131.17 (13)
C125—C126—H126 119.4 C33—C32—H32 114.4
C121—C126—H126 119.4 C31—C32—H32 114.4
C122—O122—C127 119.05 (12) C32—C33—C34 131.27 (13)
O122—C127—H17A 109.5 C32—C33—H331 114.4
O122—C127—H17B 109.5 C34—C33—H331 114.4
H17A—C127—H17B 109.5 O34—C34—O33 120.32 (13)
O122—C127—H17C 109.5 O34—C34—C33 119.31 (13)
H17A—C127—H17C 109.5 O33—C34—C33 120.37 (12)
H17B—C127—H17C 109.5 C34—O33—H33 108.8 (9)
C22—N21—C26 111.73 (11) O41—C41—O42 122.92 (13)
C22—N21—H211 106.8 (8) O41—C41—C42 117.54 (12)
C26—N21—H211 111.6 (9) O42—C41—C42 119.54 (12)
C22—N21—H212 108.9 (10) C41—O42—H43 112.1 (8)
C26—N21—H212 110.2 (10) C43—C42—C41 131.25 (13)
H211—N21—H212 107.5 (12) C43—C42—H42 114.4
N21—C22—C23 110.82 (12) C41—C42—H42 114.4
N21—C22—H22A 109.5 C42—C43—C44 131.86 (13)
C23—C22—H22A 109.5 C42—C43—H431 114.1
N21—C22—H22B 109.5 C44—C43—H431 114.1
C23—C22—H22B 109.5 O44—C44—O43 120.81 (13)
H22A—C22—H22B 108.1 O44—C44—C43 119.49 (13)
N24—C23—C22 110.15 (12) O43—C44—C43 119.69 (12)
N24—C23—H23A 109.6 C44—O43—H43 111.0 (11)
C16—N11—C12—C13 −52.90 (17) C23—N24—C25—C26 62.57 (15)
N11—C12—C13—N14 56.09 (17) C22—N21—C26—C25 54.13 (15)
C12—C13—N14—C121 161.93 (12) N24—C25—C26—N21 −58.61 (15)
C12—C13—N14—C15 −61.98 (15) C25—N24—C221—C226 −20.0 (2)
C121—N14—C15—C16 −162.19 (12) C23—N24—C221—C226 110.76 (16)
C13—N14—C15—C16 62.61 (16) C25—N24—C221—C222 157.98 (13)
C12—N11—C16—C15 54.36 (16) C23—N24—C221—C222 −71.22 (16)
N14—C15—C16—N11 −58.23 (16) C226—C221—C222—O222 179.36 (13)
C15—N14—C121—C126 −19.4 (2) N24—C221—C222—O222 1.2 (2)
C13—N14—C121—C126 113.61 (16) C226—C221—C222—C223 −0.2 (2)
C15—N14—C121—C122 157.54 (13) N24—C221—C222—C223 −178.34 (13)
C13—N14—C121—C122 −69.47 (16) O222—C222—C223—C224 −179.56 (15)
C126—C121—C122—O122 179.46 (13) C221—C222—C223—C224 0.0 (2)
N14—C121—C122—O122 2.4 (2) C222—C223—C224—C225 0.2 (3)
C126—C121—C122—C123 −0.3 (2) C223—C224—C225—C226 −0.1 (3)
N14—C121—C122—C123 −177.42 (14) C222—C221—C226—C225 0.3 (2)
O122—C122—C123—C124 −179.23 (15) N24—C221—C226—C225 178.33 (15)
C121—C122—C123—C124 0.5 (2) C224—C225—C226—C221 −0.2 (3)
C122—C123—C124—C125 −0.2 (3) C223—C222—O222—C227 8.1 (2)
C123—C124—C125—C126 −0.2 (3) C221—C222—O222—C227 −171.41 (14)
C124—C125—C126—C121 0.5 (2) O31—C31—C32—C33 175.34 (16)
C122—C121—C126—C125 −0.2 (2) O32—C31—C32—C33 −4.3 (3)
N14—C121—C126—C125 176.77 (14) C31—C32—C33—C34 −0.5 (3)
C123—C122—O122—C127 5.1 (2) C32—C33—C34—O34 −177.55 (16)
C121—C122—O122—C127 −174.63 (14) C32—C33—C34—O33 1.4 (3)
C26—N21—C22—C23 −52.60 (16) O41—C41—C42—C43 −177.97 (16)
N21—C22—C23—N24 55.64 (15) O42—C41—C42—C43 1.8 (3)
C22—C23—N24—C221 164.83 (11) C41—C42—C43—C44 0.5 (3)
C22—C23—N24—C25 −61.17 (14) C42—C43—C44—O44 173.80 (18)
C221—N24—C25—C26 −164.61 (11) C42—C43—C44—O43 −7.0 (3)