Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.005 Å
- Disorder in main residue
- R factor = 0.064
- wR factor = 0.201
- Data-to-parameter ratio = 17.3
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT722_ALERT_1_A Angle Calc 94.2(2), Rep 0.00 Dev... 94.20 Deg.
C12 -S1 -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C9 -S1' -H10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 103.1(2), Rep 0.00 Dev... 103.10 Deg.
C11 -S1' -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C11 -S1' -H10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 96.1(2), Rep 0.00 Dev... 96.10 Deg.
C22 -S2 -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 97.9(2), Rep 0.00 Dev... 97.90 Deg.
C21 -S2' -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 131.00, Rep 0.00 Dev... 131.00 Deg.
C21 -S2' -H20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 131.00, Rep 0.00 Dev... 131.00 Deg.
C19 -S2' -H20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 92.7(2), Rep 0.00 Dev... 92.70 Deg.
C34 -S3 -C31 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 92.71(18), Rep 0.00 Dev... 92.71 Deg.
C44 -S4 -C41 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 94.3(2), Rep 0.00 Dev... 94.30 Deg.
C56 -S5 -C53 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 102.0(3), Rep 0.00 Dev... 102.00 Deg.
C53 -S5' -C55 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 27.00, Rep 0.00 Dev... 27.00 Deg.
C53 -S5 -H54 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 100.0(3), Rep 0.00 Dev... 100.00 Deg.
C66 -S6 -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C63 -S6' -H64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C65 -S6' -H64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 93.2(2), Rep 0.00 Dev... 93.20 Deg.
C65 -S6' -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.3(3), Rep 0.00 Dev... 108.30 Deg.
C13 -N1 -C3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.9(3), Rep 0.00 Dev... 124.90 Deg.
C13 -N1 -C2 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 126.6(3), Rep 0.00 Dev... 126.60 Deg.
C3 -N1 -C2 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.6(2), Rep 0.00 Dev... 108.60 Deg.
C25 -N2 -C35 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.6(2), Rep 0.00 Dev... 125.60 Deg.
C25 -N2 -C24 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.8(2), Rep 0.00 Dev... 125.80 Deg.
C35 -N2 -C24 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.3(3), Rep 0.00 Dev... 108.30 Deg.
C47 -N3 -C57 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.9(3), Rep 0.00 Dev... 125.90 Deg.
C47 -N3 -C46 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.8(3), Rep 0.00 Dev... 125.80 Deg.
C57 -N3 -C46 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 110.00, Rep 0.00 Dev... 110.00 Deg.
C2 -C1 -H1A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C2 -C1 -H1B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H1A -C1 -H1B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C2 -C1 -H1C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H1A -C1 -H1C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 110.00, Rep 0.00 Dev... 110.00 Deg.
H1B -C1 -H1C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 101.3(6), Rep 0.00 Dev... 101.30 Deg.
C1 -C2 -N1 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 111.00, Rep 0.00 Dev... 111.00 Deg.
C1 -C2 -H2A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.00, Rep 0.00 Dev... 112.00 Deg.
N1 -C2 -H2A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 111.00, Rep 0.00 Dev... 111.00 Deg.
C1 -C2 -H2B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.00, Rep 0.00 Dev... 112.00 Deg.
N1 -C2 -H2B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H2A -C2 -H2B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129.5(3), Rep 0.00 Dev... 129.50 Deg.
N1 -C3 -C8 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.5(3), Rep 0.00 Dev... 109.50 Deg.
N1 -C3 -C4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.9(3), Rep 0.00 Dev... 120.90 Deg.
C8 -C3 -C4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.0(3), Rep 0.00 Dev... 120.00 Deg.
C5 -C4 -C3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.9(3), Rep 0.00 Dev... 133.90 Deg.
C5 -C4 -C14 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.1(2), Rep 0.00 Dev... 106.10 Deg.
C3 -C4 -C14 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.7(3), Rep 0.00 Dev... 119.70 Deg.
C4 -C5 -C6 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C4 -C5 -H5 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C6 -C5 -H5 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.6(3), Rep 0.00 Dev... 118.60 Deg.
C5 -C6 -C7 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.2(3), Rep 0.00 Dev... 120.20 Deg.
C5 -C6 -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.2(3), Rep 0.00 Dev... 121.20 Deg.
C7 -C6 -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.9(3), Rep 0.00 Dev... 122.90 Deg.
C8 -C7 -C6 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C8 -C7 -H7 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C6 -C7 -H7 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 117.8(4), Rep 0.00 Dev... 117.80 Deg.
C7 -C8 -C3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C7 -C8 -H8 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C3 -C8 -H8 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.0(2), Rep 0.00 Dev... 122.00 Deg.
C6 -C9 -S1 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.2(2), Rep 0.00 Dev... 112.20 Deg.
C10 -C9 -S1 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.8(2), Rep 0.00 Dev... 125.80 Deg.
C6 -C9 -C10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.0(2), Rep 0.00 Dev... 122.00 Deg.
C6 -C9 -C10' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.2(2), Rep 0.00 Dev... 112.20 Deg.
C10 -C9 -C10' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 103.1(2), Rep 0.00 Dev... 103.10 Deg.
C11 -C10 -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C11 -C10 -H10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C9 -C10 -H10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.1(4), Rep 0.00 Dev... 116.10 Deg.
C12 -C11 -S1' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120(3), Rep 0.00 Dev... 120.00 Deg.
S1' -C11 -H11 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.1(4), Rep 0.00 Dev... 116.10 Deg.
C12 -C11 -C10 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124(3), Rep 0.00 Dev... 124.00 Deg.
C12 -C11 -H11 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120(3), Rep 0.00 Dev... 120.00 Deg.
C10 -C11 -H11 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 117(3), Rep 0.00 Dev... 117.00 Deg.
S1 -C12 -H12 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.3(4), Rep 0.00 Dev... 114.30 Deg.
C11 -C12 -S1 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.3(4), Rep 0.00 Dev... 114.30 Deg.
C11 -C12 -C10' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129(3), Rep 0.00 Dev... 129.00 Deg.
C11 -C12 -H12 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 117(3), Rep 0.00 Dev... 117.00 Deg.
C10' -C12 -H12 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.9(3), Rep 0.00 Dev... 128.90 Deg.
N1 -C13 -C18 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.7(3), Rep 0.00 Dev... 109.70 Deg.
N1 -C13 -C14 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.5(3), Rep 0.00 Dev... 121.50 Deg.
C18 -C13 -C14 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.4(2), Rep 0.00 Dev... 119.40 Deg.
C15 -C14 -C13 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 134.2(2), Rep 0.00 Dev... 134.20 Deg.
C15 -C14 -C4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.4(2), Rep 0.00 Dev... 106.40 Deg.
C13 -C14 -C4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.1(2), Rep 0.00 Dev... 120.10 Deg.
C16 -C15 -C14 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C16 -C15 -H15 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C14 -C15 -H15 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.8(2), Rep 0.00 Dev... 118.80 Deg.
C15 -C16 -C17 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.2(2), Rep 0.00 Dev... 122.20 Deg.
C15 -C16 -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.0(2), Rep 0.00 Dev... 119.00 Deg.
C17 -C16 -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.5(3), Rep 0.00 Dev... 122.50 Deg.
C18 -C17 -C16 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C18 -C17 -H17 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C16 -C17 -H17 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 117.8(4), Rep 0.00 Dev... 117.80 Deg.
C17 -C18 -C13 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C17 -C18 -H18 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C13 -C18 -H18 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.2(2), Rep 0.00 Dev... 123.20 Deg.
C16 -C19 -S2' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.8(2), Rep 0.00 Dev... 123.80 Deg.
C16 -C19 -S2 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.88(18), Rep 0.00 Dev... 112.88 Deg.
C20 -C19 -S2 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.2(2), Rep 0.00 Dev... 123.20 Deg.
C16 -C19 -C20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.8(2), Rep 0.00 Dev... 123.80 Deg.
C16 -C19 -C20' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.88(18), Rep 0.00 Dev... 112.88 Deg.
C20 -C19 -C20' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 97.9(2), Rep 0.00 Dev... 97.90 Deg.
C21 -C20 -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 131.00, Rep 0.00 Dev... 131.00 Deg.
C21 -C20 -H20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 131.00, Rep 0.00 Dev... 131.00 Deg.
C19 -C20 -H20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.8(4), Rep 0.00 Dev... 116.80 Deg.
C22 -C21 -S2' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(3), Rep 0.00 Dev... 118.00 Deg.
S2' -C21 -H21 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.8(4), Rep 0.00 Dev... 116.80 Deg.
C22 -C21 -C20 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 126(3), Rep 0.00 Dev... 126.00 Deg.
C22 -C21 -H21 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(3), Rep 0.00 Dev... 118.00 Deg.
C20 -C21 -H21 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(3), Rep 0.00 Dev... 118.00 Deg.
S2 -C22 -H22 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.2(4), Rep 0.00 Dev... 116.20 Deg.
C21 -C22 -S2 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.2(4), Rep 0.00 Dev... 116.20 Deg.
C21 -C22 -C20' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 126(3), Rep 0.00 Dev... 126.00 Deg.
C21 -C22 -H22 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(3), Rep 0.00 Dev... 118.00 Deg.
C20' -C22 -H22 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C24 -C23 -H23A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 110.00, Rep 0.00 Dev... 110.00 Deg.
C24 -C23 -H23B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H23A -C23 -H23B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C24 -C23 -H23C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H23A -C23 -H23C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H23B -C23 -H23C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 113.1(3), Rep 0.00 Dev... 113.10 Deg.
N2 -C24 -C23 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
N2 -C24 -H24A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C23 -C24 -H24A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
N2 -C24 -H24B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C23 -C24 -H24B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.00, Rep 0.00 Dev... 108.00 Deg.
H24A -C24 -H24B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 130.0(3), Rep 0.00 Dev... 130.00 Deg.
N2 -C25 -C30 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.6(2), Rep 0.00 Dev... 109.60 Deg.
N2 -C25 -C26 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.5(3), Rep 0.00 Dev... 120.50 Deg.
C30 -C25 -C26 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.2(2), Rep 0.00 Dev... 120.20 Deg.
C27 -C26 -C25 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.6(3), Rep 0.00 Dev... 133.60 Deg.
C27 -C26 -C36 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.2(2), Rep 0.00 Dev... 106.20 Deg.
C25 -C26 -C36 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.0(3), Rep 0.00 Dev... 120.00 Deg.
C26 -C27 -C28 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C26 -C27 -H27 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C28 -C27 -H27 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.3(3), Rep 0.00 Dev... 118.30 Deg.
C27 -C28 -C29 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.0(3), Rep 0.00 Dev... 121.00 Deg.
C27 -C28 -C31 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.7(2), Rep 0.00 Dev... 120.70 Deg.
C29 -C28 -C31 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.9(3), Rep 0.00 Dev... 122.90 Deg.
C30 -C29 -C28 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C30 -C29 -H29 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C28 -C29 -H29 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.2(3), Rep 0.00 Dev... 118.20 Deg.
C29 -C30 -C25 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C29 -C30 -H30 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C25 -C30 -H30 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 127.9(3), Rep 0.00 Dev... 127.90 Deg.
C32 -C31 -C28 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 110.4(2), Rep 0.00 Dev... 110.40 Deg.
C32 -C31 -S3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.7(2), Rep 0.00 Dev... 121.70 Deg.
C28 -C31 -S3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.8(3), Rep 0.00 Dev... 109.80 Deg.
C31 -C32 -C33 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.00, Rep 0.00 Dev... 125.00 Deg.
C31 -C32 -H32 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 125.00, Rep 0.00 Dev... 125.00 Deg.
C33 -C32 -H32 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115.0(4), Rep 0.00 Dev... 115.00 Deg.
C34 -C33 -C32 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.00, Rep 0.00 Dev... 122.00 Deg.
C34 -C33 -H33 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.00, Rep 0.00 Dev... 123.00 Deg.
C32 -C33 -H33 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.2(4), Rep 0.00 Dev... 112.20 Deg.
C33 -C34 -S3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.00, Rep 0.00 Dev... 124.00 Deg.
C33 -C34 -H34 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.00, Rep 0.00 Dev... 124.00 Deg.
S3 -C34 -H34 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 130.4(3), Rep 0.00 Dev... 130.40 Deg.
N2 -C35 -C40 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.8(2), Rep 0.00 Dev... 108.80 Deg.
N2 -C35 -C36 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.8(3), Rep 0.00 Dev... 120.80 Deg.
C40 -C35 -C36 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.4(2), Rep 0.00 Dev... 119.40 Deg.
C37 -C36 -C35 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.7(3), Rep 0.00 Dev... 133.70 Deg.
C37 -C36 -C26 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.9(2), Rep 0.00 Dev... 106.90 Deg.
C35 -C36 -C26 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.6(3), Rep 0.00 Dev... 120.60 Deg.
C36 -C37 -C38 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C36 -C37 -H37 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C38 -C37 -H37 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.2(2), Rep 0.00 Dev... 118.20 Deg.
C37 -C38 -C39 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.3(3), Rep 0.00 Dev... 121.30 Deg.
C37 -C38 -C41 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.5(2), Rep 0.00 Dev... 120.50 Deg.
C39 -C38 -C41 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.4(3), Rep 0.00 Dev... 122.40 Deg.
C40 -C39 -C38 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C40 -C39 -H39 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C38 -C39 -H39 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.5(3), Rep 0.00 Dev... 118.50 Deg.
C39 -C40 -C35 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C39 -C40 -H40 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C35 -C40 -H40 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 126.7(3), Rep 0.00 Dev... 126.70 Deg.
C38 -C41 -C42 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.9(2), Rep 0.00 Dev... 120.90 Deg.
C38 -C41 -S4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.5(2), Rep 0.00 Dev... 112.50 Deg.
C42 -C41 -S4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 104.9(2), Rep 0.00 Dev... 104.90 Deg.
C43 -C42 -C41 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C43 -C42 -H42 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128.00, Rep 0.00 Dev... 128.00 Deg.
C41 -C42 -H42 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.9(3), Rep 0.00 Dev... 116.90 Deg.
C44 -C43 -C42 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C44 -C43 -H43 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.00, Rep 0.00 Dev... 122.00 Deg.
C42 -C43 -H43 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 113.1(3), Rep 0.00 Dev... 113.10 Deg.
C43 -C44 -S4 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.00, Rep 0.00 Dev... 123.00 Deg.
C43 -C44 -H44 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.00, Rep 0.00 Dev... 124.00 Deg.
S4 -C44 -H44 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C46 -C45 -H45A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C46 -C45 -H45B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H45A -C45 -H45B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 110.00, Rep 0.00 Dev... 110.00 Deg.
C46 -C45 -H45C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H45A -C45 -H45C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
H45B -C45 -H45C 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 112.5(4), Rep 0.00 Dev... 112.50 Deg.
C45 -C46 -N3 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C45 -C46 -H46A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
N3 -C46 -H46A 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
C45 -C46 -H46B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.00, Rep 0.00 Dev... 109.00 Deg.
N3 -C46 -H46B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 108.00, Rep 0.00 Dev... 108.00 Deg.
H46A -C46 -H46B 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129.8(3), Rep 0.00 Dev... 129.80 Deg.
N3 -C47 -C52 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.3(3), Rep 0.00 Dev... 109.30 Deg.
N3 -C47 -C48 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.9(3), Rep 0.00 Dev... 120.90 Deg.
C52 -C47 -C48 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.7(3), Rep 0.00 Dev... 119.70 Deg.
C49 -C48 -C47 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.7(3), Rep 0.00 Dev... 133.70 Deg.
C49 -C48 -C58 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.6(2), Rep 0.00 Dev... 106.60 Deg.
C47 -C48 -C58 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.0(3), Rep 0.00 Dev... 120.00 Deg.
C48 -C49 -C50 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C48 -C49 -H49 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C50 -C49 -H49 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.5(3), Rep 0.00 Dev... 118.50 Deg.
C49 -C50 -C51 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.4(3), Rep 0.00 Dev... 120.40 Deg.
C49 -C50 -C53 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.1(3), Rep 0.00 Dev... 121.10 Deg.
C51 -C50 -C53 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.7(3), Rep 0.00 Dev... 122.70 Deg.
C52 -C51 -C50 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C52 -C51 -H51 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C50 -C51 -H51 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.1(3), Rep 0.00 Dev... 118.10 Deg.
C51 -C52 -C47 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C51 -C52 -H52 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C47 -C52 -H52 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.0(2), Rep 0.00 Dev... 123.00 Deg.
C50 -C53 -S5 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.0(2), Rep 0.00 Dev... 124.00 Deg.
C50 -C53 -S5' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 113.1(2), Rep 0.00 Dev... 113.10 Deg.
C54 -C53 -S5 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124.0(2), Rep 0.00 Dev... 124.00 Deg.
C50 -C53 -C54 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.0(2), Rep 0.00 Dev... 123.00 Deg.
C50 -C53 -C54' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 113.1(2), Rep 0.00 Dev... 113.10 Deg.
C54 -C53 -C54' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 102.0(3), Rep 0.00 Dev... 102.00 Deg.
C53 -C54 -C55 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129.00, Rep 0.00 Dev... 129.00 Deg.
C53 -C54 -H54 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129.00, Rep 0.00 Dev... 129.00 Deg.
C55 -C54 -H54 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115.9(4), Rep 0.00 Dev... 115.90 Deg.
C56 -C55 -S5' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116(3), Rep 0.00 Dev... 116.00 Deg.
S5' -C55 -H55 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115.9(4), Rep 0.00 Dev... 115.90 Deg.
C56 -C55 -C54 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 128(3), Rep 0.00 Dev... 128.00 Deg.
C56 -C55 -H55 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116(3), Rep 0.00 Dev... 116.00 Deg.
C54 -C55 -H55 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121(3), Rep 0.00 Dev... 121.00 Deg.
S5 -C56 -H56 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.6(3), Rep 0.00 Dev... 114.60 Deg.
C55 -C56 -S5 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.6(3), Rep 0.00 Dev... 114.60 Deg.
C55 -C56 -C54' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 124(3), Rep 0.00 Dev... 124.00 Deg.
C55 -C56 -H56 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121(3), Rep 0.00 Dev... 121.00 Deg.
C54' -C56 -H56 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129.8(3), Rep 0.00 Dev... 129.80 Deg.
N3 -C57 -C62 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 109.6(3), Rep 0.00 Dev... 109.60 Deg.
N3 -C57 -C58 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.5(3), Rep 0.00 Dev... 120.50 Deg.
C62 -C57 -C58 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.6(3), Rep 0.00 Dev... 119.60 Deg.
C59 -C58 -C57 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 134.1(3), Rep 0.00 Dev... 134.10 Deg.
C59 -C58 -C48 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 106.2(2), Rep 0.00 Dev... 106.20 Deg.
C57 -C58 -C48 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.3(3), Rep 0.00 Dev... 120.30 Deg.
C58 -C59 -C60 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C58 -C59 -H59 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.00, Rep 0.00 Dev... 120.00 Deg.
C60 -C59 -H59 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.3(3), Rep 0.00 Dev... 118.30 Deg.
C59 -C60 -C61 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.7(3), Rep 0.00 Dev... 121.70 Deg.
C59 -C60 -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 120.0(3), Rep 0.00 Dev... 120.00 Deg.
C61 -C60 -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.5(3), Rep 0.00 Dev... 122.50 Deg.
C62 -C61 -C60 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C62 -C61 -H61 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 119.00, Rep 0.00 Dev... 119.00 Deg.
C60 -C61 -H61 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118.5(3), Rep 0.00 Dev... 118.50 Deg.
C61 -C62 -C57 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C61 -C62 -H62 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 121.00, Rep 0.00 Dev... 121.00 Deg.
C57 -C62 -H62 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.3(2), Rep 0.00 Dev... 114.30 Deg.
S6 -C63 -C64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.1(2), Rep 0.00 Dev... 123.10 Deg.
C60 -C63 -S6 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.4(2), Rep 0.00 Dev... 122.40 Deg.
C60 -C63 -S6' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 123.1(2), Rep 0.00 Dev... 123.10 Deg.
C60 -C63 -C64' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 122.4(2), Rep 0.00 Dev... 122.40 Deg.
C60 -C63 -C64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 114.3(2), Rep 0.00 Dev... 114.30 Deg.
C64' -C63 -C64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 93.2(2), Rep 0.00 Dev... 93.20 Deg.
C65 -C64 -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C65 -C64 -H64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C63 -C64 -H64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115.6(4), Rep 0.00 Dev... 115.60 Deg.
C66 -C65 -C64 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 126(4), Rep 0.00 Dev... 126.00 Deg.
C66 -C65 -H65 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(4), Rep 0.00 Dev... 118.00 Deg.
C64 -C65 -H65 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115(2), Rep 0.00 Dev... 115.00 Deg.
S6 -C66 -H66 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.7(4), Rep 0.00 Dev... 116.70 Deg.
C65 -C66 -S6 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 116.7(4), Rep 0.00 Dev... 116.70 Deg.
C65 -C66 -C64' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 129(2), Rep 0.00 Dev... 129.00 Deg.
C65 -C66 -H66 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115(2), Rep 0.00 Dev... 115.00 Deg.
C64' -C66 -H66 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 94.2(2), Rep 0.00 Dev... 94.20 Deg.
C12 -C10' -C9 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C12 -C10' -H10' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C9 -C10' -H10' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 96.1(2), Rep 0.00 Dev... 96.10 Deg.
C22 -C20' -C19 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 132.00, Rep 0.00 Dev... 132.00 Deg.
C22 -C20' -H20' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 132.00, Rep 0.00 Dev... 132.00 Deg.
C19 -C20' -H20' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 94.3(2), Rep 0.00 Dev... 94.30 Deg.
C56 -C54' -C53 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C56 -C54' -H54' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 133.00, Rep 0.00 Dev... 133.00 Deg.
C53 -C54' -H54' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 100.0(3), Rep 0.00 Dev... 100.00 Deg.
C66 -C64' -C63 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 130.00, Rep 0.00 Dev... 130.00 Deg.
C66 -C64' -H64' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 130.00, Rep 0.00 Dev... 130.00 Deg.
C63 -C64' -H64' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 115.6(4), Rep 0.00 Dev... 115.60 Deg.
C66 -C65 -S6' 1.555 1.555 1.555
PLAT722_ALERT_1_A Angle Calc 118(4), Rep 0.00 Dev... 118.00 Deg.
S6' -C65 -H65 1.555 1.555 1.555
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.04 Ratio
Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.14 Sigma
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 500 Ang.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 500 Deg.
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.63 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C54
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C64'
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S5'
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S6
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S3
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S4
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C9
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C46
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C53
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C63
PLAT301_ALERT_3_C Main Residue Disorder ......................... 10.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1 - C2 ... 1.34 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C11 - C12 ... 1.33 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C21 - C22 ... 1.32 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C55 - C56 ... 1.31 Ang.
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C65 - C66 ... 1.32 Ang.
PLAT742_ALERT_1_C Angle Calc 92.7(2), Rep 0.00 ...... Missing su
C34 -S3 -C31 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 92.71(18), Rep 0.00 ...... Missing su
C44 -S4 -C41 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 108.3(3), Rep 0.00 ...... Missing su
C13 -N1 -C3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 124.9(3), Rep 0.00 ...... Missing su
C13 -N1 -C2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 126.6(3), Rep 0.00 ...... Missing su
C3 -N1 -C2 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 108.6(2), Rep 0.00 ...... Missing su
C25 -N2 -C35 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 125.6(2), Rep 0.00 ...... Missing su
C25 -N2 -C24 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 125.8(2), Rep 0.00 ...... Missing su
C35 -N2 -C24 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 108.3(3), Rep 0.00 ...... Missing su
C47 -N3 -C57 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 125.9(3), Rep 0.00 ...... Missing su
C47 -N3 -C46 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 125.8(3), Rep 0.00 ...... Missing su
C57 -N3 -C46 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 101.3(6), Rep 0.00 ...... Missing su
C1 -C2 -N1 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 129.5(3), Rep 0.00 ...... Missing su
N1 -C3 -C8 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.5(3), Rep 0.00 ...... Missing su
N1 -C3 -C4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.9(3), Rep 0.00 ...... Missing su
C8 -C3 -C4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(3), Rep 0.00 ...... Missing su
C5 -C4 -C3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 133.9(3), Rep 0.00 ...... Missing su
C5 -C4 -C14 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.1(2), Rep 0.00 ...... Missing su
C3 -C4 -C14 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.7(3), Rep 0.00 ...... Missing su
C4 -C5 -C6 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.6(3), Rep 0.00 ...... Missing su
C5 -C6 -C7 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.2(3), Rep 0.00 ...... Missing su
C5 -C6 -C9 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.2(3), Rep 0.00 ...... Missing su
C7 -C6 -C9 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.9(3), Rep 0.00 ...... Missing su
C8 -C7 -C6 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 117.8(4), Rep 0.00 ...... Missing su
C7 -C8 -C3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 124(3), Rep 0.00 ...... Missing su
C12 -C11 -H11 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 129(3), Rep 0.00 ...... Missing su
C11 -C12 -H12 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 128.9(3), Rep 0.00 ...... Missing su
N1 -C13 -C18 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.7(3), Rep 0.00 ...... Missing su
N1 -C13 -C14 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.5(3), Rep 0.00 ...... Missing su
C18 -C13 -C14 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.4(2), Rep 0.00 ...... Missing su
C15 -C14 -C13 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 134.2(2), Rep 0.00 ...... Missing su
C15 -C14 -C4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.4(2), Rep 0.00 ...... Missing su
C13 -C14 -C4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.1(2), Rep 0.00 ...... Missing su
C16 -C15 -C14 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.8(2), Rep 0.00 ...... Missing su
C15 -C16 -C17 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.2(2), Rep 0.00 ...... Missing su
C15 -C16 -C19 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.0(2), Rep 0.00 ...... Missing su
C17 -C16 -C19 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.5(3), Rep 0.00 ...... Missing su
C18 -C17 -C16 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 117.8(4), Rep 0.00 ...... Missing su
C17 -C18 -C13 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 126(3), Rep 0.00 ...... Missing su
C22 -C21 -H21 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 126(3), Rep 0.00 ...... Missing su
C21 -C22 -H22 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 113.1(3), Rep 0.00 ...... Missing su
N2 -C24 -C23 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 130.0(3), Rep 0.00 ...... Missing su
N2 -C25 -C30 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.6(2), Rep 0.00 ...... Missing su
N2 -C25 -C26 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.5(3), Rep 0.00 ...... Missing su
C30 -C25 -C26 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.2(2), Rep 0.00 ...... Missing su
C27 -C26 -C25 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 133.6(3), Rep 0.00 ...... Missing su
C27 -C26 -C36 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.2(2), Rep 0.00 ...... Missing su
C25 -C26 -C36 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(3), Rep 0.00 ...... Missing su
C26 -C27 -C28 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.3(3), Rep 0.00 ...... Missing su
C27 -C28 -C29 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.0(3), Rep 0.00 ...... Missing su
C27 -C28 -C31 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.7(2), Rep 0.00 ...... Missing su
C29 -C28 -C31 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.9(3), Rep 0.00 ...... Missing su
C30 -C29 -C28 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.2(3), Rep 0.00 ...... Missing su
C29 -C30 -C25 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 127.9(3), Rep 0.00 ...... Missing su
C32 -C31 -C28 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 110.4(2), Rep 0.00 ...... Missing su
C32 -C31 -S3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.7(2), Rep 0.00 ...... Missing su
C28 -C31 -S3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.8(3), Rep 0.00 ...... Missing su
C31 -C32 -C33 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 115.0(4), Rep 0.00 ...... Missing su
C34 -C33 -C32 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 112.2(4), Rep 0.00 ...... Missing su
C33 -C34 -S3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 130.4(3), Rep 0.00 ...... Missing su
N2 -C35 -C40 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 108.8(2), Rep 0.00 ...... Missing su
N2 -C35 -C36 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.8(3), Rep 0.00 ...... Missing su
C40 -C35 -C36 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.4(2), Rep 0.00 ...... Missing su
C37 -C36 -C35 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 133.7(3), Rep 0.00 ...... Missing su
C37 -C36 -C26 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.9(2), Rep 0.00 ...... Missing su
C35 -C36 -C26 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.6(3), Rep 0.00 ...... Missing su
C36 -C37 -C38 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.2(2), Rep 0.00 ...... Missing su
C37 -C38 -C39 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.3(3), Rep 0.00 ...... Missing su
C37 -C38 -C41 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.5(2), Rep 0.00 ...... Missing su
C39 -C38 -C41 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.4(3), Rep 0.00 ...... Missing su
C40 -C39 -C38 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.5(3), Rep 0.00 ...... Missing su
C39 -C40 -C35 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 126.7(3), Rep 0.00 ...... Missing su
C38 -C41 -C42 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.9(2), Rep 0.00 ...... Missing su
C38 -C41 -S4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 112.5(2), Rep 0.00 ...... Missing su
C42 -C41 -S4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 104.9(2), Rep 0.00 ...... Missing su
C43 -C42 -C41 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 116.9(3), Rep 0.00 ...... Missing su
C44 -C43 -C42 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 113.1(3), Rep 0.00 ...... Missing su
C43 -C44 -S4 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 112.5(4), Rep 0.00 ...... Missing su
C45 -C46 -N3 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 129.8(3), Rep 0.00 ...... Missing su
N3 -C47 -C52 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.3(3), Rep 0.00 ...... Missing su
N3 -C47 -C48 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.9(3), Rep 0.00 ...... Missing su
C52 -C47 -C48 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.7(3), Rep 0.00 ...... Missing su
C49 -C48 -C47 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 133.7(3), Rep 0.00 ...... Missing su
C49 -C48 -C58 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.6(2), Rep 0.00 ...... Missing su
C47 -C48 -C58 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(3), Rep 0.00 ...... Missing su
C48 -C49 -C50 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.5(3), Rep 0.00 ...... Missing su
C49 -C50 -C51 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.4(3), Rep 0.00 ...... Missing su
C49 -C50 -C53 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.1(3), Rep 0.00 ...... Missing su
C51 -C50 -C53 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.7(3), Rep 0.00 ...... Missing su
C52 -C51 -C50 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.1(3), Rep 0.00 ...... Missing su
C51 -C52 -C47 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 128(3), Rep 0.00 ...... Missing su
C56 -C55 -H55 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 124(3), Rep 0.00 ...... Missing su
C55 -C56 -H56 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 129.8(3), Rep 0.00 ...... Missing su
N3 -C57 -C62 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 109.6(3), Rep 0.00 ...... Missing su
N3 -C57 -C58 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.5(3), Rep 0.00 ...... Missing su
C62 -C57 -C58 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 119.6(3), Rep 0.00 ...... Missing su
C59 -C58 -C57 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 134.1(3), Rep 0.00 ...... Missing su
C59 -C58 -C48 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 106.2(2), Rep 0.00 ...... Missing su
C57 -C58 -C48 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.3(3), Rep 0.00 ...... Missing su
C58 -C59 -C60 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.3(3), Rep 0.00 ...... Missing su
C59 -C60 -C61 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 121.7(3), Rep 0.00 ...... Missing su
C59 -C60 -C63 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 120.0(3), Rep 0.00 ...... Missing su
C61 -C60 -C63 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 122.5(3), Rep 0.00 ...... Missing su
C62 -C61 -C60 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 118.5(3), Rep 0.00 ...... Missing su
C61 -C62 -C57 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 126(4), Rep 0.00 ...... Missing su
C66 -C65 -H65 1.555 1.555 1.555
PLAT742_ALERT_1_C Angle Calc 129(2), Rep 0.00 ...... Missing su
C65 -C66 -H66 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -S1 -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C9 -S1' -H10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -S1' -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -S1' -H10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -S2 -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -S2' -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -S2' -H20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C19 -S2' -H20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C34 -S3 -C31 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C44 -S4 -C41 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -S5 -C53 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C53 -S5' -C55 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C53 -S5 -H54 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -S6 -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C63 -S6' -H64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -S6' -H64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -S6' -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C13 -N1 -C3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C13 -N1 -C2 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C3 -N1 -C2 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C25 -N2 -C35 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C25 -N2 -C24 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C35 -N2 -C24 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C47 -N3 -C57 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C47 -N3 -C46 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C57 -N3 -C46 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C2 -C1 -H1A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C2 -C1 -H1B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H1A -C1 -H1B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C2 -C1 -H1C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H1A -C1 -H1C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H1B -C1 -H1C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C1 -C2 -N1 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C1 -C2 -H2A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C2 -H2A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C1 -C2 -H2B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C2 -H2B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H2A -C2 -H2B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C3 -C8 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C3 -C4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C8 -C3 -C4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C5 -C4 -C3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C5 -C4 -C14 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C3 -C4 -C14 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C4 -C5 -C6 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C4 -C5 -H5 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C6 -C5 -H5 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C5 -C6 -C7 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C5 -C6 -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C7 -C6 -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C8 -C7 -C6 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C8 -C7 -H7 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C6 -C7 -H7 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C7 -C8 -C3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C7 -C8 -H8 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C3 -C8 -H8 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C6 -C9 -S1 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C10 -C9 -S1 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C6 -C9 -C10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C6 -C9 -C10' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C10 -C9 -C10' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -C10 -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -C10 -H10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C9 -C10 -H10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -C11 -S1' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S1' -C11 -H11 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -C11 -C10 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -C11 -H11 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C10 -C11 -H11 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S1 -C12 -H12 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -C12 -S1 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -C12 -C10' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C11 -C12 -H12 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C10' -C12 -H12 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C13 -C18 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N1 -C13 -C14 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C18 -C13 -C14 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C15 -C14 -C13 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C15 -C14 -C4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C13 -C14 -C4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C15 -C14 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C15 -H15 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C14 -C15 -H15 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C15 -C16 -C17 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C15 -C16 -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C17 -C16 -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C18 -C17 -C16 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C18 -C17 -H17 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C17 -H17 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C17 -C18 -C13 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C17 -C18 -H18 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C13 -C18 -H18 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C19 -S2' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C19 -S2 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C20 -C19 -S2 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C19 -C20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C16 -C19 -C20' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C20 -C19 -C20' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -C20 -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -C20 -H20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C19 -C20 -H20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -C21 -S2' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S2' -C21 -H21 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -C21 -C20 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -C21 -H21 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C20 -C21 -H21 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S2 -C22 -H22 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -C22 -S2 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -C22 -C20' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C21 -C22 -H22 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C20' -C22 -H22 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C24 -C23 -H23A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C24 -C23 -H23B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H23A -C23 -H23B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C24 -C23 -H23C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H23A -C23 -H23C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H23B -C23 -H23C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C24 -C23 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C24 -H24A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C23 -C24 -H24A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C24 -H24B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C23 -C24 -H24B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H24A -C24 -H24B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C25 -C30 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C25 -C26 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C30 -C25 -C26 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C27 -C26 -C25 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C27 -C26 -C36 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C25 -C26 -C36 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C26 -C27 -C28 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C26 -C27 -H27 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C28 -C27 -H27 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C27 -C28 -C29 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C27 -C28 -C31 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C29 -C28 -C31 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C30 -C29 -C28 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C30 -C29 -H29 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C28 -C29 -H29 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C29 -C30 -C25 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C29 -C30 -H30 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C25 -C30 -H30 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C32 -C31 -C28 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C32 -C31 -S3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C28 -C31 -S3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C31 -C32 -C33 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C31 -C32 -H32 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C33 -C32 -H32 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C34 -C33 -C32 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C34 -C33 -H33 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C32 -C33 -H33 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C33 -C34 -S3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C33 -C34 -H34 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S3 -C34 -H34 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C35 -C40 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N2 -C35 -C36 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C40 -C35 -C36 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C37 -C36 -C35 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C37 -C36 -C26 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C35 -C36 -C26 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C36 -C37 -C38 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C36 -C37 -H37 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C38 -C37 -H37 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C37 -C38 -C39 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C37 -C38 -C41 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C39 -C38 -C41 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C40 -C39 -C38 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C40 -C39 -H39 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C38 -C39 -H39 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C39 -C40 -C35 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C39 -C40 -H40 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C35 -C40 -H40 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C38 -C41 -C42 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C38 -C41 -S4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C42 -C41 -S4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C43 -C42 -C41 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C43 -C42 -H42 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C41 -C42 -H42 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C44 -C43 -C42 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C44 -C43 -H43 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C42 -C43 -H43 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C43 -C44 -S4 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C43 -C44 -H44 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S4 -C44 -H44 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C46 -C45 -H45A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C46 -C45 -H45B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H45A -C45 -H45B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C46 -C45 -H45C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H45A -C45 -H45C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H45B -C45 -H45C 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C45 -C46 -N3 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C45 -C46 -H46A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C46 -H46A 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C45 -C46 -H46B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C46 -H46B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
H46A -C46 -H46B 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C47 -C52 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C47 -C48 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C52 -C47 -C48 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C49 -C48 -C47 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C49 -C48 -C58 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C47 -C48 -C58 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C48 -C49 -C50 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C48 -C49 -H49 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C49 -H49 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C49 -C50 -C51 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C49 -C50 -C53 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C51 -C50 -C53 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C52 -C51 -C50 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C52 -C51 -H51 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C51 -H51 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C51 -C52 -C47 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C51 -C52 -H52 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C47 -C52 -H52 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C53 -S5 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C53 -S5' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C54 -C53 -S5 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C53 -C54 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C50 -C53 -C54' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C54 -C53 -C54' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C53 -C54 -C55 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C53 -C54 -H54 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C55 -C54 -H54 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -C55 -S5' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S5' -C55 -H55 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -C55 -C54 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -C55 -H55 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C54 -C55 -H55 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S5 -C56 -H56 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C55 -C56 -S5 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C55 -C56 -C54' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C55 -C56 -H56 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C54' -C56 -H56 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C57 -C62 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
N3 -C57 -C58 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C62 -C57 -C58 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C59 -C58 -C57 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C59 -C58 -C48 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C57 -C58 -C48 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C58 -C59 -C60 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C58 -C59 -H59 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C59 -H59 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C59 -C60 -C61 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C59 -C60 -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C61 -C60 -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C62 -C61 -C60 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C62 -C61 -H61 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C61 -H61 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C61 -C62 -C57 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C61 -C62 -H62 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C57 -C62 -H62 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S6 -C63 -C64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C63 -S6 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C63 -S6' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C63 -C64' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C60 -C63 -C64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C64' -C63 -C64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -C64 -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -C64 -H64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C63 -C64 -H64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -C65 -C64 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -C65 -H65 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C64 -C65 -H65 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S6 -C66 -H66 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -C66 -S6 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -C66 -C64' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C65 -C66 -H66 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C64' -C66 -H66 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -C10' -C9 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C12 -C10' -H10' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C9 -C10' -H10' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -C20' -C19 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C22 -C20' -H20' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C19 -C20' -H20' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -C54' -C53 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C56 -C54' -H54' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C53 -C54' -H54' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -C64' -C63 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -C64' -H64' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C63 -C64' -H64' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
C66 -C65 -S6' 1.555 1.555 1.555
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg.
S6' -C65 -H65 1.555 1.555 1.555
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
281 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
412 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
389 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
300 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
For the preparation of the title compound, (I), a mixture of 9-ethyl-3,6
-diiodo-carbazole (0.44 g, 1 mmol), sodium carbonate (0.42 g, 4 mmol) and
2-thiophenyl boronic acid (0.32 g, 2.5 mmol) was heated at 333 K with DMF (20 ml) and water (10 ml) as solvents. Then, the mixture was heated for 0.5 h,
palladium acetate (0.0076 g, 0.05 mmol) was added to the mixture with the
temperature up to 353 K for 3 h. Then, it was cooled and poured into water
(1000 ml). The precipitated yellow solid was filtered off and washed with
water, dried over anhydrous magnesium sulfate, and eluted with petroleum
ether/ethyl acetate (15:1). The product was obtained as yellow solid (yield;
0.2 g, 56%). Single crystals of (I) were grown by slow evaporation of a
dichloromethane/ethyl acetate (1:1) solution.
When the crystal structure was solved,the atoms C10, C20, C54, C64, H10, H20,
H54, H64, S1, S2, S5 and S6 were found to be disordered. During refinement
with isotropic thermal parameters, the occupancies of disordered H atoms were
refined as H10 = 0.742 (4), H10' = 0.258 (4), H20 = 0.548 (4), H20' = 0.452 (4),
H54 = 0.694 (4), H54' = 0.306 (4), H64 = 0.310 (5) and H64' = 0.690 (5). The
remaining site occupancy factors were also refined as C10 = 0.724 (4), C10' =
0.258 (4), C20 = 0.548 (4), C20' = 0.452 (4), C54 = 0.694 (4), C54' = 0.306 (4),
C64 = 0.310 (5), C64' = 0.690 (5), S1 = 0.742 (4), S1' = 0.258 (4), S2 = 0.548 (4),
S2' = 0.452 (4), S5 = 0.694 (4), S5' = 0.306 (4), S6 = 0.310 (5) and S6' =
0.690 (5) during anisotropic refinement. H11, H12, H21, H22, H55, H56, H65 and
H66 atoms were located in difference syntheses and refined isotropically
[C—H = 0.86 (4)–1.09 (5) Å and Uiso(H) = 0.096 (12)–0.132 (18) Å2]. The remaining H atoms were positioned geometrically with C—H =
0.93, 0.97 and 0.96 Å for aromatic, methylene and methyl H atoms,
respectively, and constrained to ride on their parent atoms, with
Uiso(H) = xUeq(C), where x = 1.5 for methyl H and
x = 1.2 for all other H atoms.
Structure description
top
The derivatives of thiophene have been studied so far mainly for their
semiconductor and charge-transport properties such as high-field-effect charge
mobility (Horowitz et al., 1989). The derivatives of carbazole
complexes are being explored for a multitude of optoelectronic and
photocatalytic applications, including organic light emitting diodes (OLEDs)
(Mi et al., 2003). The two derivatives both have excellent
optical-electronic properties. A new molecule was designed and synthesized
combining the two derivatives in order to get a new compound with excellent
electrochemical properties. We herein report its crystal structure.
The asymmetric unit of the title compound, (I), contains three
crystallographically independent molecules (Fig. 1). The bond lengths and
angles are generally within normal ranges (Allen et al., 1987).
When the crystal structure was solved,the atoms C10, C20, C54, C64, H10, H20,
H54, H64, S1, S2, S5 and S6 were found to be disordered. So, for instance, the
position of C10 atom may be occupied by S1 atom. It could be elucidated that
the thiophene ring is linked to the benzene ring by a single bond, which spins
so fast that the configuration is turn from one to another. In fact, it may
not be possible to separate S atoms from C atoms, and that is the reason why
the the C—S bonds are longer than C═C bonds, but shorter than normal
C—S single bonds. The dihedral angles between the planar thiophen and
benzene rings are between 1.71 (3)–27.17 (3) °.
In the crystal structure, the molecules are stacked through C—H···π
interactions with H···centroid distances in the range 2.69–3.18 Å. Weak
H···S interactions also contribute to the stabilization of the crystal
structure, e.g. H56···S2 = 2.91 Å.
For bond length data, see: Allen et al. (1987). For related literature,
see: Horowitz et al. (1989); Mi et al. (2003).
Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: APEX2; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: WinGX (Farrugia, 1999).
9-Ethyl-3,6-bis(2-thienyl)carbazole
top
Crystal data top
C22H17NS2 | Z = 6 |
Mr = 359.51 | F(000) = 1128 |
Triclinic, P1 | Dx = 1.316 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71069 Å |
a = 13.826 (5) Å | Cell parameters from 12368 reflections |
b = 14.436 (5) Å | θ = 1.5–27.7° |
c = 15.525 (5) Å | µ = 0.30 mm−1 |
α = 70.674 (5)° | T = 298 K |
β = 69.206 (5)° | Plate, yellow |
γ = 87.850 (5)° | 0.50 × 0.50 × 0.28 mm |
V = 2722.3 (16) Å3 | |
Data collection top
Bruker APEX II CCD area-detector diffractometer | 12368 independent reflections |
Radiation source: fine-focus sealed tube | 8498 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.019 |
φ and ω scans | θmax = 27.7°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −16→18 |
Tmin = 0.866, Tmax = 0.922 | k = −18→18 |
25041 measured reflections | l = −20→15 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.065 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.202 | w = 1/[σ2(Fo2) + (0.0912P)2 + 1.7033P] where P = (Fo2 + 2Fc2)/3 |
S = 1.03 | (Δ/σ)max = 0.012 |
12368 reflections | Δρmax = 0.76 e Å−3 |
716 parameters | Δρmin = −0.64 e Å−3 |
1 restraint | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0022 (7) |
Crystal data top
C22H17NS2 | γ = 87.850 (5)° |
Mr = 359.51 | V = 2722.3 (16) Å3 |
Triclinic, P1 | Z = 6 |
a = 13.826 (5) Å | Mo Kα radiation |
b = 14.436 (5) Å | µ = 0.30 mm−1 |
c = 15.525 (5) Å | T = 298 K |
α = 70.674 (5)° | 0.50 × 0.50 × 0.28 mm |
β = 69.206 (5)° | |
Data collection top
Bruker APEX II CCD area-detector diffractometer | 12368 independent reflections |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | 8498 reflections with I > 2σ(I) |
Tmin = 0.866, Tmax = 0.922 | Rint = 0.019 |
25041 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.065 | 1 restraint |
wR(F2) = 0.202 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | Δρmax = 0.76 e Å−3 |
12368 reflections | Δρmin = −0.64 e Å−3 |
716 parameters | |
Special details top
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F2, conventional
R-factors R are based on F, with F set to zero for
negative F2. The threshold expression of F2 >
σ(F2) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F2 are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
S1 | 0.71244 (10) | 0.73415 (7) | −0.10946 (9) | 0.0812 (4) | 0.742 (4) |
S1' | 0.61263 (17) | 0.59080 (15) | −0.12592 (16) | 0.0828 (8) | 0.258 (4) |
S2 | 0.51077 (10) | 0.03050 (9) | 0.11620 (10) | 0.0719 (5) | 0.548 (4) |
S2' | 0.58974 (13) | −0.10133 (10) | 0.23914 (13) | 0.0822 (6) | 0.452 (4) |
S3 | 0.80073 (9) | 0.72853 (8) | 0.19477 (7) | 0.0992 (4) | |
S4 | 0.57467 (7) | 0.42975 (8) | 0.71323 (7) | 0.0831 (3) | |
S5 | 1.19353 (8) | 0.99255 (10) | 0.17451 (9) | 0.0808 (5) | 0.694 (4) |
S5' | 1.04342 (18) | 0.90629 (16) | 0.14985 (16) | 0.0941 (9) | 0.306 (4) |
S6 | 0.39927 (16) | 0.64444 (17) | 0.67458 (19) | 0.0977 (9) | 0.310 (5) |
S6' | 0.49871 (12) | 0.65660 (11) | 0.48471 (11) | 0.0940 (6) | 0.690 (5) |
N1 | 0.8483 (2) | 0.31631 (19) | 0.1567 (2) | 0.0810 (9) | |
N2 | 1.04847 (17) | 0.38998 (17) | 0.42305 (17) | 0.0573 (5) | |
N3 | 0.7489 (2) | 1.01317 (19) | 0.53198 (19) | 0.0673 (6) | |
C1 | 0.8887 (4) | 0.3126 (4) | 0.2850 (6) | 0.143 (2) | |
H1A | 0.8568 | 0.3730 | 0.2842 | 0.214* | |
H1B | 0.9368 | 0.3050 | 0.3183 | 0.214* | |
H1C | 0.8361 | 0.2581 | 0.3186 | 0.214* | |
C2 | 0.9394 (6) | 0.3151 (3) | 0.1930 (4) | 0.128 (2) | |
H2A | 0.9770 | 0.2573 | 0.1913 | 0.154* | |
H2B | 0.9873 | 0.3739 | 0.1547 | 0.154* | |
C3 | 0.8148 (2) | 0.3983 (2) | 0.1017 (2) | 0.0633 (7) | |
C4 | 0.73899 (19) | 0.36810 (18) | 0.07278 (17) | 0.0471 (5) | |
C5 | 0.69553 (19) | 0.43772 (18) | 0.01479 (18) | 0.0477 (5) | |
H5 | 0.6458 | 0.4179 | −0.0046 | 0.057* | |
C6 | 0.7267 (2) | 0.53743 (18) | −0.01424 (19) | 0.0528 (6) | |
C7 | 0.8000 (3) | 0.5648 (2) | 0.0185 (2) | 0.0682 (8) | |
H7 | 0.8189 | 0.6315 | 0.0011 | 0.082* | |
C8 | 0.8451 (3) | 0.4974 (2) | 0.0750 (3) | 0.0755 (9) | |
H8 | 0.8944 | 0.5176 | 0.0948 | 0.091* | |
C9 | 0.6841 (2) | 0.61193 (19) | −0.0791 (2) | 0.0585 (7) | |
C10 | 0.61263 (17) | 0.59080 (15) | −0.12592 (16) | 0.0828 (8) | 0.742 (4) |
H10 | 0.5870 | 0.5300 | −0.1213 | 0.099* | 0.742 (4) |
C10' | 0.71244 (10) | 0.73415 (7) | −0.10946 (9) | 0.0812 (4) | 0.258 (4) |
H10' | 0.7537 | 0.7701 | −0.0934 | 0.097* | 0.258 (4) |
C11 | 0.5931 (3) | 0.6909 (3) | −0.1812 (3) | 0.0905 (12) | |
H11 | 0.550 (3) | 0.698 (3) | −0.216 (3) | 0.105 (14)* | |
C12 | 0.6414 (3) | 0.7662 (3) | −0.1768 (3) | 0.0944 (13) | |
H12 | 0.636 (3) | 0.839 (3) | −0.206 (3) | 0.114 (14)* | |
C13 | 0.7929 (2) | 0.2335 (2) | 0.1665 (2) | 0.0606 (7) | |
C14 | 0.72440 (19) | 0.26127 (18) | 0.11561 (17) | 0.0465 (5) | |
C15 | 0.65954 (18) | 0.18905 (17) | 0.11686 (17) | 0.0440 (5) | |
H15 | 0.6138 | 0.2068 | 0.0835 | 0.053* | |
C16 | 0.66299 (18) | 0.09035 (17) | 0.16788 (18) | 0.0460 (5) | |
C17 | 0.7337 (2) | 0.0654 (2) | 0.2172 (2) | 0.0619 (7) | |
H17 | 0.7364 | −0.0006 | 0.2509 | 0.074* | |
C18 | 0.7985 (3) | 0.1348 (2) | 0.2172 (3) | 0.0745 (9) | |
H18 | 0.8447 | 0.1169 | 0.2499 | 0.089* | |
C19 | 0.59496 (19) | 0.01153 (18) | 0.17285 (18) | 0.0487 (5) | |
C20 | 0.58974 (13) | −0.10133 (10) | 0.23914 (13) | 0.0822 (6) | 0.548 (4) |
H20 | 0.6243 | −0.1315 | 0.2813 | 0.099* | 0.548 (4) |
C20' | 0.51077 (10) | 0.03050 (9) | 0.11620 (10) | 0.0719 (5) | 0.452 (4) |
H20' | 0.4935 | 0.0877 | 0.0770 | 0.086* | 0.452 (4) |
C21 | 0.5085 (3) | −0.1447 (3) | 0.2107 (3) | 0.0852 (11) | |
H21 | 0.491 (3) | −0.208 (3) | 0.237 (3) | 0.096 (12)* | |
C22 | 0.4697 (3) | −0.0816 (3) | 0.1512 (3) | 0.0828 (10) | |
H22 | 0.416 (4) | −0.097 (3) | 0.130 (3) | 0.128 (16)* | |
C23 | 1.1401 (3) | 0.2518 (3) | 0.3855 (3) | 0.0884 (11) | |
H23A | 1.0839 | 0.2050 | 0.4348 | 0.133* | |
H23B | 1.2045 | 0.2223 | 0.3790 | 0.133* | |
H23C | 1.1301 | 0.2713 | 0.3240 | 0.133* | |
C24 | 1.1428 (2) | 0.3390 (2) | 0.4140 (2) | 0.0667 (8) | |
H24A | 1.1528 | 0.3188 | 0.4761 | 0.080* | |
H24B | 1.2018 | 0.3845 | 0.3654 | 0.080* | |
C25 | 1.0308 (2) | 0.46353 (19) | 0.34844 (19) | 0.0521 (6) | |
C26 | 0.93146 (19) | 0.49525 (18) | 0.38463 (18) | 0.0469 (5) | |
C27 | 0.8959 (2) | 0.56896 (18) | 0.32279 (18) | 0.0484 (5) | |
H27 | 0.8307 | 0.5904 | 0.3471 | 0.058* | |
C28 | 0.9580 (2) | 0.61119 (19) | 0.22376 (18) | 0.0517 (6) | |
C29 | 1.0566 (2) | 0.5771 (2) | 0.1899 (2) | 0.0614 (7) | |
H29 | 1.0979 | 0.6046 | 0.1239 | 0.074* | |
C30 | 1.0940 (2) | 0.5054 (2) | 0.2497 (2) | 0.0601 (7) | |
H30 | 1.1597 | 0.4849 | 0.2254 | 0.072* | |
C31 | 0.9213 (2) | 0.6882 (2) | 0.1564 (2) | 0.0593 (7) | |
C32 | 0.9754 (3) | 0.7401 (2) | 0.0557 (2) | 0.0681 (8) | |
H32 | 1.0422 | 0.7301 | 0.0195 | 0.082* | |
C33 | 0.9120 (4) | 0.8099 (3) | 0.0179 (3) | 0.0912 (12) | |
H33 | 0.9342 | 0.8512 | −0.0471 | 0.109* | |
C34 | 0.8199 (4) | 0.8116 (3) | 0.0819 (3) | 0.1027 (13) | |
H34 | 0.7708 | 0.8535 | 0.0671 | 0.123* | |
C35 | 0.9612 (2) | 0.37190 (19) | 0.5078 (2) | 0.0524 (6) | |
C36 | 0.88737 (19) | 0.43696 (17) | 0.48713 (18) | 0.0469 (5) | |
C37 | 0.79393 (19) | 0.43471 (18) | 0.56199 (18) | 0.0480 (5) | |
H37 | 0.7453 | 0.4779 | 0.5489 | 0.058* | |
C38 | 0.7725 (2) | 0.36834 (18) | 0.65638 (18) | 0.0492 (5) | |
C39 | 0.8477 (2) | 0.30319 (19) | 0.6736 (2) | 0.0573 (6) | |
H39 | 0.8336 | 0.2582 | 0.7364 | 0.069* | |
C40 | 0.9404 (2) | 0.3039 (2) | 0.6014 (2) | 0.0592 (7) | |
H40 | 0.9884 | 0.2598 | 0.6145 | 0.071* | |
C41 | 0.6749 (2) | 0.36582 (18) | 0.73637 (19) | 0.0517 (6) | |
C42 | 0.6492 (2) | 0.31051 (18) | 0.84272 (17) | 0.0502 (6) | |
H42 | 0.6917 | 0.2717 | 0.8723 | 0.060* | |
C43 | 0.5429 (3) | 0.3306 (3) | 0.8902 (2) | 0.0728 (8) | |
H43 | 0.5082 | 0.3032 | 0.9576 | 0.087* | |
C44 | 0.4976 (3) | 0.3902 (3) | 0.8324 (2) | 0.0763 (9) | |
H44 | 0.4305 | 0.4080 | 0.8557 | 0.092* | |
C45 | 0.7056 (5) | 1.1735 (3) | 0.5483 (4) | 0.1303 (19) | |
H45A | 0.7553 | 1.2076 | 0.4841 | 0.195* | |
H45B | 0.6989 | 1.2121 | 0.5896 | 0.195* | |
H45C | 0.6395 | 1.1636 | 0.5438 | 0.195* | |
C46 | 0.7408 (3) | 1.0782 (3) | 0.5898 (3) | 0.0829 (10) | |
H46A | 0.6925 | 1.0459 | 0.6561 | 0.100* | |
H46B | 0.8081 | 1.0886 | 0.5930 | 0.100* | |
C47 | 0.8363 (2) | 1.0072 (2) | 0.4559 (2) | 0.0573 (6) | |
C48 | 0.8150 (2) | 0.93445 (18) | 0.42109 (18) | 0.0495 (6) | |
C49 | 0.8915 (2) | 0.91588 (18) | 0.34354 (18) | 0.0494 (6) | |
H49 | 0.8782 | 0.8673 | 0.3210 | 0.059* | |
C50 | 0.9881 (2) | 0.96989 (18) | 0.2995 (2) | 0.0526 (6) | |
C51 | 1.0070 (2) | 1.0402 (2) | 0.3377 (2) | 0.0637 (7) | |
H51 | 1.0722 | 1.0749 | 0.3097 | 0.076* | |
C52 | 0.9331 (3) | 1.0597 (2) | 0.4145 (2) | 0.0663 (7) | |
H52 | 0.9475 | 1.1068 | 0.4381 | 0.080* | |
C53 | 1.0670 (2) | 0.95582 (19) | 0.2127 (2) | 0.0568 (6) | |
C54 | 1.04342 (18) | 0.90629 (16) | 0.14985 (16) | 0.0941 (9) | 0.694 (4) |
H54 | 0.9801 | 0.8786 | 0.1571 | 0.113* | 0.694 (4) |
C54' | 1.19353 (8) | 0.99255 (10) | 0.17451 (9) | 0.0808 (5) | 0.306 (4) |
H54' | 1.2312 | 1.0228 | 0.1986 | 0.097* | 0.306 (4) |
C55 | 1.1501 (3) | 0.9132 (3) | 0.0715 (3) | 0.0892 (11) | |
H55 | 1.152 (4) | 0.889 (3) | 0.021 (3) | 0.120 (16)* | |
C56 | 1.2267 (3) | 0.9560 (3) | 0.0796 (3) | 0.0928 (13) | |
H56 | 1.290 (4) | 0.964 (3) | 0.040 (3) | 0.117 (15)* | |
C57 | 0.6711 (2) | 0.9463 (2) | 0.5461 (2) | 0.0598 (7) | |
C58 | 0.7091 (2) | 0.89398 (19) | 0.48028 (19) | 0.0518 (6) | |
C59 | 0.6470 (2) | 0.8165 (2) | 0.48735 (19) | 0.0541 (6) | |
H59 | 0.6725 | 0.7808 | 0.4452 | 0.065* | |
C60 | 0.5466 (2) | 0.7918 (2) | 0.5575 (2) | 0.0583 (6) | |
C61 | 0.5089 (3) | 0.8504 (2) | 0.6172 (2) | 0.0700 (8) | |
H61 | 0.4405 | 0.8369 | 0.6612 | 0.084* | |
C62 | 0.5689 (3) | 0.9260 (2) | 0.6129 (2) | 0.0733 (9) | |
H62 | 0.5422 | 0.9631 | 0.6535 | 0.088* | |
C63 | 0.4823 (2) | 0.7047 (2) | 0.5730 (2) | 0.0635 (7) | |
C64 | 0.49871 (12) | 0.65660 (11) | 0.48471 (11) | 0.0940 (6) | 0.310 (5) |
H64 | 0.5439 | 0.6736 | 0.4199 | 0.113* | 0.310 (5) |
C64' | 0.39927 (16) | 0.64444 (17) | 0.67458 (19) | 0.0977 (9) | 0.690 (5) |
H64' | 0.3796 | 0.6542 | 0.7346 | 0.117* | 0.690 (5) |
C65 | 0.4048 (3) | 0.5678 (4) | 0.5558 (4) | 0.1007 (14) | |
H65 | 0.396 (4) | 0.522 (4) | 0.533 (4) | 0.132 (18)* | |
C66 | 0.3597 (3) | 0.5652 (3) | 0.6472 (4) | 0.0968 (12) | |
H66 | 0.300 (4) | 0.511 (3) | 0.708 (3) | 0.119 (14)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
S1 | 0.0917 (8) | 0.0497 (5) | 0.0826 (8) | 0.0056 (5) | −0.0222 (6) | −0.0080 (5) |
S1' | 0.0875 (15) | 0.0686 (12) | 0.0853 (15) | 0.0189 (10) | −0.0396 (12) | −0.0098 (10) |
S2 | 0.0766 (8) | 0.0641 (7) | 0.0823 (9) | 0.0009 (6) | −0.0368 (7) | −0.0249 (6) |
S2' | 0.0918 (11) | 0.0548 (8) | 0.1083 (13) | 0.0041 (7) | −0.0453 (10) | −0.0280 (8) |
S3 | 0.0994 (7) | 0.0981 (7) | 0.0698 (6) | 0.0341 (6) | −0.0243 (5) | −0.0001 (5) |
S4 | 0.0743 (5) | 0.0946 (6) | 0.0649 (5) | 0.0193 (5) | −0.0127 (4) | −0.0226 (5) |
S5 | 0.0552 (6) | 0.1086 (10) | 0.0667 (7) | 0.0035 (6) | −0.0151 (5) | −0.0223 (6) |
S5' | 0.0909 (15) | 0.0976 (15) | 0.0767 (14) | 0.0044 (11) | 0.0012 (10) | −0.0421 (11) |
S6 | 0.0665 (12) | 0.1033 (16) | 0.1164 (19) | −0.0115 (10) | −0.0153 (11) | −0.0462 (14) |
S6' | 0.0980 (10) | 0.1008 (10) | 0.0908 (10) | −0.0029 (7) | −0.0298 (8) | −0.0455 (8) |
N1 | 0.100 (2) | 0.0581 (14) | 0.096 (2) | −0.0127 (14) | −0.0713 (18) | −0.0002 (14) |
N2 | 0.0479 (12) | 0.0613 (13) | 0.0558 (13) | 0.0112 (10) | −0.0150 (10) | −0.0159 (11) |
N3 | 0.0773 (17) | 0.0634 (14) | 0.0626 (15) | 0.0079 (12) | −0.0161 (13) | −0.0334 (12) |
C1 | 0.108 (4) | 0.122 (4) | 0.229 (8) | 0.020 (3) | −0.071 (5) | −0.088 (5) |
C2 | 0.232 (7) | 0.069 (2) | 0.107 (4) | −0.016 (3) | −0.104 (4) | −0.008 (2) |
C3 | 0.0728 (18) | 0.0553 (15) | 0.0615 (17) | −0.0086 (13) | −0.0344 (15) | −0.0069 (13) |
C4 | 0.0490 (13) | 0.0483 (12) | 0.0397 (12) | −0.0006 (10) | −0.0135 (10) | −0.0117 (10) |
C5 | 0.0477 (13) | 0.0481 (12) | 0.0424 (13) | 0.0032 (10) | −0.0128 (10) | −0.0131 (10) |
C6 | 0.0539 (14) | 0.0476 (13) | 0.0456 (14) | 0.0026 (11) | −0.0084 (11) | −0.0120 (11) |
C7 | 0.082 (2) | 0.0468 (14) | 0.0695 (19) | −0.0109 (14) | −0.0268 (16) | −0.0117 (13) |
C8 | 0.093 (2) | 0.0573 (17) | 0.081 (2) | −0.0144 (16) | −0.0485 (19) | −0.0084 (15) |
C9 | 0.0576 (15) | 0.0487 (14) | 0.0520 (15) | 0.0082 (11) | −0.0066 (12) | −0.0103 (11) |
C10 | 0.0875 (15) | 0.0686 (12) | 0.0853 (15) | 0.0189 (10) | −0.0396 (12) | −0.0098 (10) |
C10' | 0.0917 (8) | 0.0497 (5) | 0.0826 (8) | 0.0056 (5) | −0.0222 (6) | −0.0080 (5) |
C11 | 0.082 (2) | 0.093 (3) | 0.085 (3) | 0.026 (2) | −0.035 (2) | −0.012 (2) |
C12 | 0.093 (3) | 0.058 (2) | 0.090 (3) | 0.0197 (19) | −0.007 (2) | −0.0029 (18) |
C13 | 0.0649 (17) | 0.0555 (15) | 0.0635 (17) | −0.0030 (13) | −0.0355 (14) | −0.0088 (13) |
C14 | 0.0479 (13) | 0.0483 (12) | 0.0405 (12) | 0.0022 (10) | −0.0160 (10) | −0.0115 (10) |
C15 | 0.0438 (12) | 0.0499 (12) | 0.0385 (12) | 0.0071 (10) | −0.0147 (10) | −0.0159 (10) |
C16 | 0.0450 (12) | 0.0479 (12) | 0.0424 (13) | 0.0061 (10) | −0.0131 (10) | −0.0154 (10) |
C17 | 0.0703 (18) | 0.0480 (14) | 0.0668 (18) | 0.0039 (12) | −0.0374 (15) | −0.0053 (12) |
C18 | 0.084 (2) | 0.0582 (16) | 0.090 (2) | 0.0009 (15) | −0.061 (2) | −0.0032 (15) |
C19 | 0.0469 (13) | 0.0530 (13) | 0.0459 (13) | 0.0079 (10) | −0.0117 (11) | −0.0225 (11) |
C20 | 0.0918 (11) | 0.0548 (8) | 0.1083 (13) | 0.0041 (7) | −0.0453 (10) | −0.0280 (8) |
C20' | 0.0766 (8) | 0.0641 (7) | 0.0823 (9) | 0.0009 (6) | −0.0368 (7) | −0.0249 (6) |
C21 | 0.105 (3) | 0.0528 (18) | 0.100 (3) | −0.0048 (18) | −0.039 (2) | −0.0255 (19) |
C22 | 0.073 (2) | 0.096 (3) | 0.096 (3) | 0.0035 (19) | −0.035 (2) | −0.049 (2) |
C23 | 0.092 (3) | 0.095 (3) | 0.100 (3) | 0.037 (2) | −0.050 (2) | −0.047 (2) |
C24 | 0.0520 (16) | 0.0754 (19) | 0.0690 (19) | 0.0160 (14) | −0.0199 (14) | −0.0233 (15) |
C25 | 0.0475 (13) | 0.0551 (14) | 0.0517 (14) | 0.0045 (11) | −0.0149 (11) | −0.0190 (12) |
C26 | 0.0454 (12) | 0.0482 (12) | 0.0445 (13) | 0.0001 (10) | −0.0128 (10) | −0.0160 (10) |
C27 | 0.0482 (13) | 0.0483 (13) | 0.0450 (13) | 0.0021 (10) | −0.0130 (11) | −0.0152 (10) |
C28 | 0.0579 (15) | 0.0502 (13) | 0.0433 (13) | −0.0039 (11) | −0.0153 (11) | −0.0138 (11) |
C29 | 0.0596 (16) | 0.0674 (17) | 0.0428 (14) | −0.0038 (13) | −0.0042 (12) | −0.0151 (12) |
C30 | 0.0475 (14) | 0.0715 (17) | 0.0536 (16) | 0.0044 (12) | −0.0074 (12) | −0.0232 (13) |
C31 | 0.0751 (18) | 0.0517 (14) | 0.0453 (14) | −0.0013 (13) | −0.0175 (13) | −0.0132 (11) |
C32 | 0.097 (2) | 0.0541 (15) | 0.0468 (15) | −0.0025 (15) | −0.0254 (15) | −0.0082 (12) |
C33 | 0.140 (4) | 0.069 (2) | 0.0528 (19) | 0.002 (2) | −0.036 (2) | −0.0034 (16) |
C34 | 0.133 (4) | 0.088 (3) | 0.073 (3) | 0.032 (3) | −0.045 (3) | −0.004 (2) |
C35 | 0.0509 (14) | 0.0525 (14) | 0.0516 (14) | 0.0056 (11) | −0.0177 (12) | −0.0161 (11) |
C36 | 0.0484 (13) | 0.0445 (12) | 0.0455 (13) | 0.0031 (10) | −0.0167 (11) | −0.0129 (10) |
C37 | 0.0476 (13) | 0.0472 (12) | 0.0475 (14) | 0.0041 (10) | −0.0171 (11) | −0.0142 (10) |
C38 | 0.0531 (14) | 0.0454 (12) | 0.0456 (13) | 0.0003 (10) | −0.0152 (11) | −0.0136 (10) |
C39 | 0.0646 (17) | 0.0505 (14) | 0.0485 (15) | 0.0039 (12) | −0.0192 (13) | −0.0076 (11) |
C40 | 0.0600 (16) | 0.0544 (14) | 0.0585 (16) | 0.0122 (12) | −0.0236 (14) | −0.0118 (12) |
C41 | 0.0572 (15) | 0.0488 (13) | 0.0457 (14) | −0.0021 (11) | −0.0146 (12) | −0.0155 (11) |
C42 | 0.0479 (13) | 0.0521 (13) | 0.0372 (12) | −0.0123 (10) | 0.0043 (10) | −0.0181 (10) |
C43 | 0.079 (2) | 0.077 (2) | 0.0494 (16) | −0.0069 (16) | −0.0092 (15) | −0.0192 (15) |
C44 | 0.0642 (19) | 0.090 (2) | 0.064 (2) | 0.0040 (17) | −0.0041 (16) | −0.0340 (18) |
C45 | 0.182 (5) | 0.090 (3) | 0.126 (4) | 0.045 (3) | −0.050 (4) | −0.056 (3) |
C46 | 0.093 (3) | 0.086 (2) | 0.077 (2) | 0.0097 (19) | −0.0221 (19) | −0.0463 (19) |
C47 | 0.0650 (17) | 0.0531 (14) | 0.0547 (16) | 0.0120 (12) | −0.0210 (13) | −0.0211 (12) |
C48 | 0.0535 (14) | 0.0480 (13) | 0.0461 (13) | 0.0116 (11) | −0.0178 (11) | −0.0160 (10) |
C49 | 0.0527 (14) | 0.0465 (12) | 0.0485 (14) | 0.0115 (10) | −0.0195 (11) | −0.0152 (11) |
C50 | 0.0529 (14) | 0.0468 (13) | 0.0551 (15) | 0.0123 (11) | −0.0222 (12) | −0.0115 (11) |
C51 | 0.0577 (16) | 0.0584 (16) | 0.0730 (19) | 0.0055 (13) | −0.0238 (15) | −0.0198 (14) |
C52 | 0.076 (2) | 0.0588 (16) | 0.0719 (19) | 0.0060 (14) | −0.0304 (16) | −0.0277 (15) |
C53 | 0.0527 (15) | 0.0508 (14) | 0.0543 (15) | 0.0103 (11) | −0.0148 (12) | −0.0078 (12) |
C54 | 0.0909 (15) | 0.0976 (15) | 0.0767 (14) | 0.0044 (11) | 0.0012 (10) | −0.0421 (11) |
C54' | 0.0552 (6) | 0.1086 (10) | 0.0667 (7) | 0.0035 (6) | −0.0151 (5) | −0.0223 (6) |
C55 | 0.081 (3) | 0.099 (3) | 0.069 (2) | 0.010 (2) | −0.0033 (19) | −0.032 (2) |
C56 | 0.064 (2) | 0.114 (3) | 0.063 (2) | 0.018 (2) | −0.0053 (18) | −0.005 (2) |
C57 | 0.0699 (18) | 0.0585 (15) | 0.0491 (15) | 0.0123 (13) | −0.0157 (13) | −0.0230 (12) |
C58 | 0.0575 (15) | 0.0518 (13) | 0.0449 (13) | 0.0135 (11) | −0.0174 (12) | −0.0172 (11) |
C59 | 0.0560 (15) | 0.0610 (15) | 0.0468 (14) | 0.0122 (12) | −0.0160 (12) | −0.0237 (12) |
C60 | 0.0567 (15) | 0.0647 (16) | 0.0497 (15) | 0.0094 (12) | −0.0156 (12) | −0.0193 (12) |
C61 | 0.0643 (18) | 0.077 (2) | 0.0550 (17) | 0.0066 (15) | −0.0028 (14) | −0.0262 (15) |
C62 | 0.078 (2) | 0.076 (2) | 0.0568 (18) | 0.0126 (16) | −0.0044 (15) | −0.0338 (15) |
C63 | 0.0533 (15) | 0.0745 (18) | 0.0644 (18) | 0.0110 (13) | −0.0226 (14) | −0.0252 (15) |
C64 | 0.0980 (10) | 0.1008 (10) | 0.0908 (10) | −0.0029 (7) | −0.0298 (8) | −0.0455 (8) |
C64' | 0.0665 (12) | 0.1033 (16) | 0.1164 (19) | −0.0115 (10) | −0.0153 (11) | −0.0462 (14) |
C65 | 0.077 (3) | 0.115 (3) | 0.135 (4) | 0.007 (2) | −0.043 (3) | −0.069 (3) |
C66 | 0.060 (2) | 0.107 (3) | 0.115 (4) | −0.005 (2) | −0.019 (2) | −0.040 (3) |
Geometric parameters (Å, º) top
S1—C9 | 1.691 (3) | C29—H29 | 0.9300 |
S1—C12 | 1.627 (5) | C30—H30 | 0.9300 |
S1'—C9 | 1.509 (4) | C31—C32 | 1.415 (4) |
S1'—C11 | 1.487 (4) | C31—S3 | 1.710 (3) |
S2—C19 | 1.658 (3) | C32—C33 | 1.427 (5) |
S2—C22 | 1.583 (4) | C32—H32 | 0.9300 |
S2'—C19 | 1.602 (3) | C33—C34 | 1.313 (6) |
S2'—C21 | 1.561 (4) | C33—H33 | 0.9300 |
S5—C53 | 1.679 (3) | C34—S3 | 1.698 (4) |
S5—C56 | 1.637 (5) | C34—H34 | 0.9300 |
S5'—C53 | 1.509 (4) | C35—N2 | 1.387 (3) |
S5'—C55 | 1.523 (4) | C35—C40 | 1.392 (4) |
S6—C63 | 1.564 (4) | C35—C36 | 1.410 (3) |
S6—C66 | 1.526 (5) | C36—C37 | 1.390 (3) |
S6'—C63 | 1.677 (3) | C37—C38 | 1.392 (3) |
S6'—C65 | 1.649 (5) | C37—H37 | 0.9300 |
C1—C2 | 1.338 (8) | C38—C39 | 1.412 (4) |
C1—H1A | 0.9600 | C38—C41 | 1.466 (4) |
C1—H1B | 0.9600 | C39—C40 | 1.370 (4) |
C1—H1C | 0.9600 | C39—H39 | 0.9300 |
C2—N1 | 1.550 (6) | C40—H40 | 0.9300 |
C2—H2A | 0.9700 | C41—C42 | 1.491 (4) |
C2—H2B | 0.9700 | C41—S4 | 1.714 (3) |
C3—N1 | 1.384 (4) | C42—C43 | 1.459 (4) |
C3—C8 | 1.387 (4) | C42—H42 | 0.9300 |
C3—C4 | 1.410 (4) | C43—C44 | 1.336 (5) |
C4—C5 | 1.386 (3) | C43—H43 | 0.9300 |
C4—C14 | 1.453 (3) | C44—S4 | 1.683 (3) |
C5—C6 | 1.393 (3) | C44—H44 | 0.9300 |
C5—H5 | 0.9300 | C45—C46 | 1.460 (6) |
C6—C7 | 1.404 (4) | C45—H45A | 0.9600 |
C6—C9 | 1.474 (4) | C45—H45B | 0.9600 |
C7—C8 | 1.372 (4) | C45—H45C | 0.9600 |
C7—H7 | 0.9300 | C46—N3 | 1.475 (4) |
C8—H8 | 0.9300 | C46—H46A | 0.9700 |
C9—C10 | 1.509 (4) | C46—H46B | 0.9700 |
C9—C10' | 1.691 (3) | C47—N3 | 1.381 (4) |
C10—C11 | 1.487 (4) | C47—C52 | 1.386 (4) |
C10—H10 | 0.9300 | C47—C48 | 1.412 (4) |
C10'—H10' | 0.9300 | C48—C49 | 1.389 (4) |
C11—C12 | 1.329 (6) | C48—C58 | 1.443 (4) |
C11—H11 | 0.92 (4) | C49—C50 | 1.391 (4) |
C12—C10' | 1.627 (5) | C49—H49 | 0.9300 |
C12—H12 | 1.01 (4) | C50—C51 | 1.406 (4) |
C13—N1 | 1.380 (4) | C50—C53 | 1.473 (4) |
C13—C18 | 1.395 (4) | C51—C52 | 1.371 (4) |
C13—C14 | 1.405 (3) | C51—H51 | 0.9300 |
C14—C15 | 1.391 (3) | C52—H52 | 0.9300 |
C15—C16 | 1.391 (3) | C53—C54 | 1.508 (4) |
C15—H15 | 0.9300 | C53—C54' | 1.678 (3) |
C16—C17 | 1.413 (4) | C54—C55 | 1.523 (4) |
C16—C19 | 1.468 (3) | C54—H54 | 0.9300 |
C17—C18 | 1.369 (4) | C54'—H54' | 0.9300 |
C17—H17 | 0.9300 | C55—C56 | 1.309 (6) |
C18—H18 | 0.9300 | C55—H55 | 0.95 (5) |
C19—C20 | 1.602 (3) | C56—C54' | 1.636 (5) |
C19—C20' | 1.657 (3) | C56—H56 | 0.86 (5) |
C20—C21 | 1.561 (4) | C57—N3 | 1.382 (4) |
C20—H20 | 0.9300 | C57—C62 | 1.395 (4) |
C20'—H20' | 0.9300 | C57—C58 | 1.411 (4) |
C21—C22 | 1.315 (6) | C58—C59 | 1.386 (4) |
C21—H21 | 0.86 (4) | C59—C60 | 1.396 (4) |
C22—C20' | 1.582 (4) | C59—H59 | 0.9300 |
C22—H22 | 0.97 (5) | C60—C61 | 1.410 (4) |
C23—C24 | 1.472 (5) | C60—C63 | 1.470 (4) |
C23—H23A | 0.9600 | C61—C62 | 1.366 (5) |
C23—H23B | 0.9600 | C61—H61 | 0.9300 |
C23—H23C | 0.9600 | C62—H62 | 0.9300 |
C24—N2 | 1.459 (3) | C63—C64' | 1.563 (4) |
C24—H24A | 0.9700 | C63—C64 | 1.676 (3) |
C24—H24B | 0.9700 | C64—C65 | 1.649 (5) |
C25—N2 | 1.377 (3) | C64—H64 | 0.9300 |
C25—C30 | 1.398 (4) | C64'—H64' | 0.9300 |
C25—C26 | 1.409 (3) | C65—C66 | 1.320 (7) |
C26—C27 | 1.384 (3) | C65—H65 | 0.87 (5) |
C26—C36 | 1.441 (3) | C66—C64' | 1.524 (5) |
C27—C28 | 1.398 (4) | C66—H66 | 1.09 (5) |
C27—H27 | 0.9300 | C10'—H10' | 0.9300 |
C28—C29 | 1.410 (4) | C20'—H20' | 0.9300 |
C28—C31 | 1.467 (4) | C54'—H54' | 0.9300 |
C29—C30 | 1.367 (4) | C64'—H64' | 0.9300 |
| | | |
N1—C3—C4—C5 | −178.5 (3) | C52—C47—C48—C49 | −0.7 (4) |
C8—C3—C4—C5 | 1.6 (5) | N3—C47—C48—C58 | −0.5 (3) |
N1—C3—C4—C14 | 1.6 (3) | C52—C47—C48—C58 | 179.3 (3) |
C8—C3—C4—C14 | −178.3 (3) | C47—C48—C49—C50 | −1.0 (4) |
C3—C4—C5—C6 | −0.3 (4) | C58—C48—C49—C50 | 178.9 (3) |
C14—C4—C5—C6 | 179.5 (3) | C48—C49—C50—C51 | 2.3 (4) |
C4—C5—C6—C7 | −1.6 (4) | C48—C49—C50—C53 | −175.5 (2) |
C4—C5—C6—C9 | 177.6 (2) | C49—C50—C51—C52 | −2.0 (4) |
C5—C6—C7—C8 | 2.3 (5) | C53—C50—C51—C52 | 175.8 (3) |
C9—C6—C7—C8 | −176.8 (3) | C50—C51—C52—C47 | 0.3 (5) |
C6—C7—C8—C3 | −1.1 (5) | N3—C47—C52—C51 | −179.1 (3) |
N1—C3—C8—C7 | 179.3 (4) | C48—C47—C52—C51 | 1.1 (4) |
C4—C3—C8—C7 | −0.9 (5) | C49—C50—C53—C54 | 16.8 (4) |
C5—C6—C9—C10 | −4.9 (4) | C51—C50—C53—C54 | −160.9 (2) |
C7—C6—C9—C10 | 174.2 (3) | C49—C50—C53—C54' | −162.4 (2) |
C5—C6—C9—C10' | 175.3 (2) | C51—C50—C53—C54' | 19.9 (4) |
C7—C6—C9—C10' | −5.6 (4) | C50—C53—C54—C55 | 179.1 (3) |
C6—C9—C10—C11 | 179.0 (3) | C54'—C53—C54—C55 | −1.6 (3) |
C10'—C9—C10—C11 | −1.1 (3) | C53—C54—C55—C56 | 0.4 (4) |
C9—C10—C11—C12 | 1.2 (4) | C54—C55—C56—C54' | 1.1 (5) |
C10—C11—C12—C10' | −0.9 (5) | N3—C57—C58—C59 | 174.1 (2) |
N1—C13—C14—C15 | −179.1 (3) | C62—C57—C58—C59 | −5.2 (4) |
C18—C13—C14—C15 | 0.9 (4) | N3—C57—C58—C48 | −2.0 (3) |
N1—C13—C14—C4 | −0.4 (3) | C62—C57—C58—C48 | 178.7 (3) |
C18—C13—C14—C4 | 179.7 (3) | C49—C48—C58—C59 | 6.3 (5) |
C5—C4—C14—C15 | −2.1 (5) | C47—C48—C58—C59 | −173.8 (3) |
C3—C4—C14—C15 | 177.7 (3) | C49—C48—C58—C57 | −178.4 (3) |
C5—C4—C14—C13 | 179.4 (3) | C47—C48—C58—C57 | 1.5 (3) |
C3—C4—C14—C13 | −0.8 (3) | C57—C58—C59—C60 | 1.6 (4) |
C13—C14—C15—C16 | −0.2 (4) | C48—C58—C59—C60 | 176.4 (3) |
C4—C14—C15—C16 | −178.5 (3) | C58—C59—C60—C61 | 2.8 (4) |
C14—C15—C16—C17 | −0.5 (4) | C58—C59—C60—C63 | −174.3 (3) |
C14—C15—C16—C19 | 178.9 (2) | C59—C60—C61—C62 | −4.0 (5) |
C15—C16—C17—C18 | 0.5 (5) | C63—C60—C61—C62 | 173.2 (3) |
C19—C16—C17—C18 | −179.0 (3) | C60—C61—C62—C57 | 0.5 (5) |
C16—C17—C18—C13 | 0.3 (5) | N3—C57—C62—C61 | −175.1 (3) |
N1—C13—C18—C17 | 179.0 (4) | C58—C57—C62—C61 | 4.1 (5) |
C14—C13—C18—C17 | −1.0 (5) | C59—C60—C63—C64' | 149.2 (3) |
C15—C16—C19—C20 | −174.1 (2) | C61—C60—C63—C64' | −27.9 (4) |
C17—C16—C19—C20 | 5.4 (3) | C59—C60—C63—C64 | −25.9 (4) |
C15—C16—C19—C20' | 2.1 (3) | C61—C60—C63—C64 | 156.9 (3) |
C17—C16—C19—C20' | −178.4 (2) | C60—C63—C64—C65 | 179.5 (3) |
C16—C19—C20—C21 | −178.9 (2) | C64'—C63—C64—C65 | 4.0 (3) |
C20'—C19—C20—C21 | 4.6 (2) | C63—C64—C65—C66 | −2.7 (4) |
C19—C20—C21—C22 | −2.9 (4) | C64—C65—C66—C64' | 0.5 (6) |
C20—C21—C22—C20' | 0.0 (5) | C11—C12—C10'—C9 | 0.1 (3) |
N2—C25—C26—C27 | −179.8 (2) | C6—C9—C10'—C12 | −179.5 (3) |
C30—C25—C26—C27 | −0.6 (4) | C10—C9—C10'—C12 | 0.6 (2) |
N2—C25—C26—C36 | 0.0 (3) | C21—C22—C20'—C19 | 2.7 (3) |
C30—C25—C26—C36 | 179.2 (2) | C16—C19—C20'—C22 | 179.0 (2) |
C25—C26—C27—C28 | 0.9 (4) | C20—C19—C20'—C22 | −4.5 (2) |
C36—C26—C27—C28 | −178.9 (3) | C55—C56—C54'—C53 | −1.9 (4) |
C26—C27—C28—C29 | −0.3 (4) | C50—C53—C54'—C56 | −178.6 (2) |
C26—C27—C28—C31 | 178.9 (2) | C54—C53—C54'—C56 | 2.1 (2) |
C27—C28—C29—C30 | −0.6 (4) | C65—C66—C64'—C63 | 2.1 (5) |
C31—C28—C29—C30 | −179.8 (3) | C60—C63—C64'—C66 | −179.5 (3) |
C28—C29—C30—C25 | 0.9 (4) | C64—C63—C64'—C66 | −4.0 (3) |
N2—C25—C30—C29 | 178.8 (3) | C18—C13—N1—C3 | −178.7 (4) |
C26—C25—C30—C29 | −0.3 (4) | C14—C13—N1—C3 | 1.4 (4) |
C27—C28—C31—C32 | 177.9 (3) | C18—C13—N1—C2 | 6.8 (6) |
C29—C28—C31—C32 | −2.9 (4) | C14—C13—N1—C2 | −173.1 (4) |
C27—C28—C31—S3 | −1.1 (4) | C8—C3—N1—C13 | 178.0 (4) |
C29—C28—C31—S3 | 178.2 (2) | C4—C3—N1—C13 | −1.9 (4) |
C28—C31—C32—C33 | −179.0 (3) | C8—C3—N1—C2 | −7.6 (7) |
S3—C31—C32—C33 | 0.0 (3) | C4—C3—N1—C2 | 172.5 (4) |
C31—C32—C33—C34 | −0.1 (5) | C1—C2—N1—C13 | −88.4 (5) |
C32—C33—C34—S3 | 0.1 (5) | C1—C2—N1—C3 | 98.1 (5) |
N2—C35—C36—C37 | −178.2 (2) | C30—C25—N2—C35 | −178.3 (3) |
C40—C35—C36—C37 | 1.8 (4) | C26—C25—N2—C35 | 0.8 (3) |
N2—C35—C36—C26 | 1.3 (3) | C30—C25—N2—C24 | 1.1 (5) |
C40—C35—C36—C26 | −178.7 (2) | C26—C25—N2—C24 | −179.8 (2) |
C27—C26—C36—C37 | −1.6 (5) | C40—C35—N2—C25 | 178.6 (3) |
C25—C26—C36—C37 | 178.6 (3) | C36—C35—N2—C25 | −1.3 (3) |
C27—C26—C36—C35 | 179.0 (3) | C40—C35—N2—C24 | −0.8 (5) |
C25—C26—C36—C35 | −0.8 (3) | C36—C35—N2—C24 | 179.2 (2) |
C35—C36—C37—C38 | −0.7 (4) | C23—C24—N2—C25 | −88.5 (4) |
C26—C36—C37—C38 | 180.0 (3) | C23—C24—N2—C35 | 90.8 (4) |
C36—C37—C38—C39 | −0.5 (4) | C52—C47—N3—C57 | 179.4 (3) |
C36—C37—C38—C41 | 179.3 (2) | C48—C47—N3—C57 | −0.7 (3) |
C37—C38—C39—C40 | 0.6 (4) | C52—C47—N3—C46 | −1.8 (5) |
C41—C38—C39—C40 | −179.2 (3) | C48—C47—N3—C46 | 178.0 (3) |
C38—C39—C40—C35 | 0.5 (4) | C62—C57—N3—C47 | −179.0 (3) |
N2—C35—C40—C39 | 178.3 (3) | C58—C57—N3—C47 | 1.7 (3) |
C36—C35—C40—C39 | −1.7 (4) | C62—C57—N3—C46 | 2.2 (5) |
C37—C38—C41—C42 | −169.6 (2) | C58—C57—N3—C46 | −177.0 (3) |
C39—C38—C41—C42 | 10.2 (4) | C45—C46—N3—C47 | 90.8 (5) |
C37—C38—C41—S4 | 10.8 (3) | C45—C46—N3—C57 | −90.7 (5) |
C39—C38—C41—S4 | −169.4 (2) | C33—C34—S3—C31 | 0.0 (4) |
C38—C41—C42—C43 | −178.7 (2) | C32—C31—S3—C34 | 0.0 (3) |
S4—C41—C42—C43 | 0.9 (3) | C28—C31—S3—C34 | 179.1 (3) |
C41—C42—C43—C44 | −1.0 (4) | C43—C44—S4—C41 | 0.0 (3) |
C42—C43—C44—S4 | 0.7 (4) | C38—C41—S4—C44 | 179.1 (2) |
N3—C47—C48—C49 | 179.4 (2) | C42—C41—S4—C44 | −0.6 (2) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C29—H29···S2i | 0.93 | 2.69 | 3.096 (3) | 107 |
Symmetry code: (i) −x, −y, −z. |
Experimental details
Crystal data |
Chemical formula | C22H17NS2 |
Mr | 359.51 |
Crystal system, space group | Triclinic, P1 |
Temperature (K) | 298 |
a, b, c (Å) | 13.826 (5), 14.436 (5), 15.525 (5) |
α, β, γ (°) | 70.674 (5), 69.206 (5), 87.850 (5) |
V (Å3) | 2722.3 (16) |
Z | 6 |
Radiation type | Mo Kα |
µ (mm−1) | 0.30 |
Crystal size (mm) | 0.50 × 0.50 × 0.28 |
|
Data collection |
Diffractometer | Bruker APEX II CCD area-detector diffractometer |
Absorption correction | Multi-scan (SADABS; Sheldrick, 1996) |
Tmin, Tmax | 0.866, 0.922 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 25041, 12368, 8498 |
Rint | 0.019 |
(sin θ/λ)max (Å−1) | 0.654 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.065, 0.202, 1.03 |
No. of reflections | 12368 |
No. of parameters | 716 |
No. of restraints | 1 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.76, −0.64 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C29—H29···S2i | 0.93 | 2.69 | 3.096 (3) | 107 |
Symmetry code: (i) −x, −y, −z. |
The derivatives of thiophene have been studied so far mainly for their semiconductor and charge-transport properties such as high-field-effect charge mobility (Horowitz et al., 1989). The derivatives of carbazole complexes are being explored for a multitude of optoelectronic and photocatalytic applications, including organic light emitting diodes (OLEDs) (Mi et al., 2003). The two derivatives both have excellent optical-electronic properties. A new molecule was designed and synthesized combining the two derivatives in order to get a new compound with excellent electrochemical properties. We herein report its crystal structure.
The asymmetric unit of the title compound, (I), contains three crystallographically independent molecules (Fig. 1). The bond lengths and angles are generally within normal ranges (Allen et al., 1987).
When the crystal structure was solved,the atoms C10, C20, C54, C64, H10, H20, H54, H64, S1, S2, S5 and S6 were found to be disordered. So, for instance, the position of C10 atom may be occupied by S1 atom. It could be elucidated that the thiophene ring is linked to the benzene ring by a single bond, which spins so fast that the configuration is turn from one to another. In fact, it may not be possible to separate S atoms from C atoms, and that is the reason why the the C—S bonds are longer than C═C bonds, but shorter than normal C—S single bonds. The dihedral angles between the planar thiophen and benzene rings are between 1.71 (3)–27.17 (3) °.
In the crystal structure, the molecules are stacked through C—H···π interactions with H···centroid distances in the range 2.69–3.18 Å. Weak H···S interactions also contribute to the stabilization of the crystal structure, e.g. H56···S2 = 2.91 Å.