Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807033053/hk2250sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807033053/hk2250Isup2.hkl |
CCDC reference: 660183
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.
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).
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 |
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 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) |
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)° |
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 |
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 |
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. |
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)* |
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) |
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) |
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 |
Computer programs: APEX2 (Bruker, 2005), APEX2, SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 1997a), SHELXTL (Sheldrick, 1997b), WinGX (Farrugia, 1999).
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.