Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009464/gw2004sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009464/gw2004Isup2.hkl |
CCDC reference: 642997
Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Co(C22H27N3O2)(C5H5N)]PF6 | F(000) = 2672 |
Mr = 648.47 | Dx = 1.582 Mg m−3 |
Orthorhombic, Pbca | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ac 2ab | Cell parameters from 6258 reflections |
a = 14.6743 (4) Å | θ = 2.5–32.1° |
b = 15.3957 (4) Å | µ = 0.77 mm−1 |
c = 24.0968 (7) Å | T = 180 K |
V = 5444.0 (3) Å3 | Prism, black |
Z = 8 | 0.6 × 0.36 × 0.21 mm |
Oxford Diffraction XCALIBUR diffractometer | 6756 independent reflections |
Radiation source: fine-focus sealed tube | 3829 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.061 |
Detector resolution: 8.2632 pixels mm-1 | θmax = 28.3°, θmin = 3.1° |
ω and φ scans | h = −19→19 |
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006) | k = −20→20 |
Tmin = 0.500, Tmax = 1.000 | l = −32→24 |
46675 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.041 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.0653P)2 + 0.3723P] where P = (Fo2 + 2Fc2)/3 |
6756 reflections | (Δ/σ)max = 0.001 |
410 parameters | Δρmax = 0.58 e Å−3 |
28 restraints | Δρmin = −0.52 e Å−3 |
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) | |
Co1 | 0.04333 (2) | 0.25544 (2) | 0.126482 (14) | 0.02759 (12) | |
N1 | −0.08821 (16) | 0.25986 (15) | 0.14367 (11) | 0.0393 (6) | |
H1 | −0.1138 | 0.2162 | 0.1221 | 0.047* | |
N2 | 0.04401 (14) | 0.13645 (14) | 0.15623 (9) | 0.0319 (5) | |
N3 | 0.04109 (14) | 0.37255 (13) | 0.09691 (9) | 0.0309 (5) | |
N4 | 0.17366 (15) | 0.25037 (12) | 0.10873 (9) | 0.0282 (5) | |
O1 | 0.06829 (12) | 0.30195 (12) | 0.19683 (7) | 0.0337 (4) | |
O2 | 0.01213 (12) | 0.21087 (12) | 0.05609 (7) | 0.0351 (4) | |
C1 | −0.1145 (2) | 0.2375 (2) | 0.20135 (15) | 0.0582 (9) | |
H1A | −0.1814 | 0.2434 | 0.2052 | 0.070* | |
H1B | −0.0856 | 0.2794 | 0.2271 | 0.070* | |
C2 | −0.0872 (2) | 0.1475 (2) | 0.21757 (14) | 0.0599 (10) | |
H2A | −0.1193 | 0.1059 | 0.1932 | 0.072* | |
H2B | −0.1080 | 0.1368 | 0.2560 | 0.072* | |
C3 | 0.0147 (2) | 0.1294 (2) | 0.21438 (12) | 0.0458 (8) | |
H3A | 0.0484 | 0.1717 | 0.2375 | 0.055* | |
H3B | 0.0277 | 0.0703 | 0.2286 | 0.055* | |
C4 | −0.1344 (2) | 0.3399 (2) | 0.12543 (14) | 0.0556 (9) | |
H4A | −0.1121 | 0.3893 | 0.1480 | 0.067* | |
H4B | −0.2007 | 0.3341 | 0.1321 | 0.067* | |
C5 | −0.1187 (2) | 0.3592 (2) | 0.06573 (14) | 0.0524 (9) | |
H5A | −0.1623 | 0.4047 | 0.0540 | 0.063* | |
H5B | −0.1325 | 0.3063 | 0.0440 | 0.063* | |
C6 | −0.02425 (19) | 0.38884 (19) | 0.05132 (12) | 0.0417 (7) | |
H6A | −0.0035 | 0.3580 | 0.0176 | 0.050* | |
H6B | −0.0254 | 0.4518 | 0.0429 | 0.050* | |
C21 | 0.05546 (17) | 0.06670 (18) | 0.12697 (11) | 0.0336 (6) | |
C22 | 0.08225 (18) | 0.07206 (17) | 0.06888 (12) | 0.0334 (6) | |
C23 | 0.05775 (17) | 0.14380 (17) | 0.03605 (12) | 0.0323 (6) | |
C24 | 0.08203 (19) | 0.14359 (18) | −0.02024 (12) | 0.0361 (6) | |
H24 | 0.0643 | 0.1909 | −0.0432 | 0.043* | |
C25 | 0.1310 (2) | 0.07613 (19) | −0.04287 (12) | 0.0423 (7) | |
H25 | 0.1478 | 0.0778 | −0.0809 | 0.051* | |
C26 | 0.1560 (2) | 0.00574 (19) | −0.01051 (13) | 0.0457 (8) | |
H26 | 0.1904 | −0.0405 | −0.0261 | 0.055* | |
C27 | 0.13101 (19) | 0.00335 (17) | 0.04395 (13) | 0.0410 (7) | |
H27 | 0.1468 | −0.0459 | 0.0657 | 0.049* | |
C31 | 0.09702 (18) | 0.43346 (17) | 0.11144 (11) | 0.0323 (6) | |
C32 | 0.14756 (17) | 0.42946 (16) | 0.16368 (11) | 0.0308 (6) | |
C33 | 0.2119 (2) | 0.49290 (17) | 0.17754 (13) | 0.0386 (7) | |
H33 | 0.2307 | 0.5327 | 0.1497 | 0.046* | |
C34 | 0.2487 (2) | 0.50005 (18) | 0.22915 (13) | 0.0428 (7) | |
H34 | 0.2931 | 0.5433 | 0.2369 | 0.051* | |
C35 | 0.2203 (2) | 0.44314 (19) | 0.27036 (13) | 0.0427 (7) | |
H35 | 0.2434 | 0.4493 | 0.3070 | 0.051* | |
C36 | 0.15918 (19) | 0.37807 (17) | 0.25876 (12) | 0.0374 (7) | |
H36 | 0.1408 | 0.3394 | 0.2874 | 0.045* | |
C37 | 0.12352 (18) | 0.36814 (17) | 0.20486 (11) | 0.0317 (6) | |
C41 | 0.20388 (19) | 0.27735 (16) | 0.05893 (11) | 0.0321 (6) | |
H41 | 0.1607 | 0.2946 | 0.0317 | 0.039* | |
C42 | 0.2948 (2) | 0.28077 (17) | 0.04618 (13) | 0.0408 (7) | |
H42 | 0.3139 | 0.3005 | 0.0107 | 0.049* | |
C43 | 0.3581 (2) | 0.25552 (18) | 0.08484 (15) | 0.0469 (8) | |
H43 | 0.4214 | 0.2575 | 0.0767 | 0.056* | |
C44 | 0.3276 (2) | 0.22736 (19) | 0.13558 (14) | 0.0448 (8) | |
H44 | 0.3699 | 0.2093 | 0.1631 | 0.054* | |
C45 | 0.23555 (19) | 0.22524 (17) | 0.14648 (13) | 0.0349 (6) | |
H45 | 0.2153 | 0.2054 | 0.1817 | 0.042* | |
C211 | 0.0387 (2) | −0.02263 (18) | 0.15066 (14) | 0.0452 (8) | |
H21A | 0.0897 | −0.0390 | 0.1747 | 0.068* | |
H21B | 0.0333 | −0.0647 | 0.1203 | 0.068* | |
H21C | −0.0178 | −0.0222 | 0.1723 | 0.068* | |
C311 | 0.1093 (2) | 0.51253 (19) | 0.07531 (14) | 0.0491 (8) | |
H31A | 0.1023 | 0.4961 | 0.0363 | 0.074* | |
H31B | 0.1703 | 0.5368 | 0.0812 | 0.074* | |
H31C | 0.0633 | 0.5561 | 0.0850 | 0.074* | |
P1 | 0.14523 (6) | 0.13569 (6) | 0.37702 (3) | 0.0464 (2) | |
F11 | 0.1133 (2) | 0.1126 (2) | 0.43759 (9) | 0.1259 (12) | |
F12 | 0.17691 (14) | 0.15834 (14) | 0.31637 (8) | 0.0701 (6) | |
F13 | 0.2058 (5) | 0.2050 (5) | 0.4045 (3) | 0.107 (3) | 0.73 |
F14 | 0.0886 (5) | 0.0586 (3) | 0.35094 (19) | 0.0953 (17) | 0.73 |
F15 | 0.2317 (4) | 0.0720 (4) | 0.37879 (17) | 0.1078 (18) | 0.73 |
F16 | 0.0625 (3) | 0.1948 (4) | 0.3751 (2) | 0.1074 (18) | 0.73 |
F16A | 0.1176 (15) | 0.2391 (7) | 0.3732 (4) | 0.109 (6) | 0.27 |
F14A | 0.0457 (8) | 0.1186 (18) | 0.3512 (5) | 0.133 (7) | 0.27 |
F15A | 0.1679 (13) | 0.0438 (5) | 0.3834 (6) | 0.100 (5) | 0.27 |
F13A | 0.2339 (12) | 0.1768 (15) | 0.4011 (6) | 0.119 (11) | 0.27 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.02615 (19) | 0.02786 (19) | 0.0287 (2) | −0.00087 (14) | −0.00061 (15) | −0.00200 (15) |
N1 | 0.0305 (13) | 0.0401 (14) | 0.0474 (14) | −0.0013 (10) | 0.0069 (11) | −0.0134 (11) |
N2 | 0.0342 (13) | 0.0316 (12) | 0.0299 (13) | −0.0068 (10) | 0.0004 (10) | 0.0011 (10) |
N3 | 0.0308 (12) | 0.0293 (11) | 0.0325 (13) | 0.0068 (9) | −0.0037 (10) | −0.0013 (10) |
N4 | 0.0294 (12) | 0.0226 (10) | 0.0325 (12) | 0.0008 (9) | −0.0027 (9) | 0.0011 (9) |
O1 | 0.0392 (11) | 0.0342 (10) | 0.0278 (10) | −0.0086 (8) | 0.0012 (8) | −0.0026 (8) |
O2 | 0.0364 (11) | 0.0352 (10) | 0.0336 (10) | 0.0078 (8) | −0.0066 (8) | −0.0088 (9) |
C1 | 0.0426 (19) | 0.068 (2) | 0.064 (2) | −0.0098 (17) | 0.0141 (17) | −0.0094 (19) |
C2 | 0.062 (2) | 0.066 (2) | 0.051 (2) | −0.0160 (19) | 0.0239 (18) | −0.0068 (17) |
C3 | 0.059 (2) | 0.0438 (17) | 0.0341 (17) | −0.0108 (15) | 0.0079 (15) | 0.0042 (13) |
C4 | 0.0336 (17) | 0.056 (2) | 0.077 (3) | 0.0055 (15) | 0.0014 (17) | −0.0148 (18) |
C5 | 0.0384 (18) | 0.056 (2) | 0.063 (2) | 0.0097 (15) | −0.0137 (16) | −0.0070 (17) |
C6 | 0.0426 (18) | 0.0392 (16) | 0.0433 (18) | 0.0093 (13) | −0.0132 (14) | −0.0017 (14) |
C21 | 0.0309 (15) | 0.0293 (14) | 0.0405 (16) | −0.0073 (11) | −0.0031 (12) | 0.0004 (12) |
C22 | 0.0322 (15) | 0.0303 (13) | 0.0376 (16) | −0.0064 (11) | −0.0003 (12) | −0.0054 (12) |
C23 | 0.0295 (14) | 0.0312 (14) | 0.0363 (16) | −0.0041 (11) | −0.0047 (12) | −0.0051 (12) |
C24 | 0.0360 (15) | 0.0396 (15) | 0.0327 (16) | −0.0036 (12) | −0.0044 (12) | −0.0002 (12) |
C25 | 0.0417 (17) | 0.0464 (17) | 0.0388 (17) | −0.0055 (14) | 0.0037 (14) | −0.0123 (14) |
C26 | 0.0480 (19) | 0.0373 (16) | 0.052 (2) | −0.0001 (14) | 0.0091 (15) | −0.0106 (15) |
C27 | 0.0446 (18) | 0.0276 (14) | 0.0509 (19) | −0.0004 (12) | 0.0026 (14) | −0.0036 (13) |
C31 | 0.0341 (15) | 0.0273 (13) | 0.0355 (16) | 0.0035 (11) | 0.0002 (12) | −0.0011 (11) |
C32 | 0.0312 (14) | 0.0255 (13) | 0.0356 (15) | 0.0041 (11) | −0.0001 (12) | −0.0012 (12) |
C33 | 0.0393 (16) | 0.0251 (13) | 0.0514 (19) | 0.0004 (12) | 0.0025 (14) | 0.0000 (13) |
C34 | 0.0440 (17) | 0.0329 (15) | 0.0514 (19) | −0.0041 (13) | −0.0058 (15) | −0.0086 (14) |
C35 | 0.0453 (18) | 0.0396 (16) | 0.0433 (17) | 0.0067 (14) | −0.0130 (14) | −0.0131 (14) |
C36 | 0.0445 (17) | 0.0333 (15) | 0.0343 (16) | 0.0013 (12) | −0.0024 (13) | −0.0048 (13) |
C37 | 0.0292 (14) | 0.0311 (14) | 0.0347 (15) | 0.0034 (11) | −0.0006 (12) | −0.0045 (12) |
C41 | 0.0408 (16) | 0.0235 (12) | 0.0320 (15) | 0.0003 (11) | 0.0018 (13) | −0.0018 (11) |
C42 | 0.0485 (18) | 0.0261 (13) | 0.0477 (18) | −0.0043 (13) | 0.0180 (15) | −0.0029 (13) |
C43 | 0.0306 (16) | 0.0352 (16) | 0.075 (2) | −0.0009 (12) | 0.0073 (16) | −0.0040 (16) |
C44 | 0.0355 (17) | 0.0352 (15) | 0.064 (2) | 0.0026 (13) | −0.0092 (15) | −0.0001 (14) |
C45 | 0.0360 (16) | 0.0256 (13) | 0.0431 (16) | 0.0012 (11) | −0.0074 (13) | 0.0031 (12) |
C211 | 0.053 (2) | 0.0328 (15) | 0.0502 (19) | −0.0125 (13) | 0.0007 (15) | 0.0006 (14) |
C311 | 0.056 (2) | 0.0378 (16) | 0.054 (2) | −0.0055 (14) | −0.0107 (16) | 0.0117 (15) |
P1 | 0.0535 (5) | 0.0435 (5) | 0.0423 (5) | −0.0033 (4) | 0.0082 (4) | −0.0085 (4) |
F11 | 0.156 (3) | 0.176 (3) | 0.0458 (14) | −0.080 (2) | 0.0277 (16) | −0.0090 (16) |
F12 | 0.0687 (14) | 0.0881 (15) | 0.0534 (13) | −0.0108 (11) | 0.0065 (10) | 0.0089 (11) |
F13 | 0.093 (5) | 0.118 (4) | 0.109 (4) | −0.056 (4) | 0.014 (3) | −0.053 (3) |
F14 | 0.147 (5) | 0.071 (3) | 0.068 (3) | −0.056 (3) | 0.012 (3) | −0.022 (2) |
F15 | 0.124 (4) | 0.138 (5) | 0.061 (2) | 0.082 (3) | −0.010 (3) | −0.008 (3) |
F16 | 0.069 (3) | 0.121 (4) | 0.132 (4) | 0.052 (3) | −0.003 (3) | −0.042 (4) |
F16A | 0.220 (18) | 0.063 (7) | 0.044 (5) | 0.070 (8) | 0.039 (9) | 0.018 (5) |
F14A | 0.071 (8) | 0.28 (2) | 0.051 (6) | −0.074 (11) | 0.013 (6) | −0.007 (12) |
F15A | 0.170 (14) | 0.028 (4) | 0.102 (10) | 0.006 (7) | 0.033 (11) | −0.004 (5) |
F13A | 0.070 (10) | 0.24 (3) | 0.043 (7) | −0.088 (13) | −0.025 (7) | 0.063 (12) |
Co1—O1 | 1.8762 (18) | C25—H25 | 0.9500 |
Co1—O2 | 1.8862 (18) | C26—C27 | 1.363 (4) |
Co1—N3 | 1.939 (2) | C26—H26 | 0.9500 |
Co1—N4 | 1.961 (2) | C27—H27 | 0.9500 |
Co1—N2 | 1.967 (2) | C31—C32 | 1.462 (4) |
Co1—N1 | 1.975 (2) | C31—C311 | 1.507 (4) |
N1—C4 | 1.474 (4) | C32—C33 | 1.399 (4) |
N1—C1 | 1.483 (4) | C32—C37 | 1.414 (4) |
N1—H1 | 0.9300 | C33—C34 | 1.360 (4) |
N2—C21 | 1.295 (3) | C33—H33 | 0.9500 |
N2—C3 | 1.470 (3) | C34—C35 | 1.388 (4) |
N3—C31 | 1.294 (3) | C34—H34 | 0.9500 |
N3—C6 | 1.479 (3) | C35—C36 | 1.373 (4) |
N4—C45 | 1.342 (3) | C35—H35 | 0.9500 |
N4—C41 | 1.345 (3) | C36—C37 | 1.409 (4) |
O1—C37 | 1.316 (3) | C36—H36 | 0.9500 |
O2—C23 | 1.322 (3) | C41—C42 | 1.370 (4) |
C1—C2 | 1.494 (5) | C41—H41 | 0.9500 |
C1—H1A | 0.9900 | C42—C43 | 1.372 (4) |
C1—H1B | 0.9900 | C42—H42 | 0.9500 |
C2—C3 | 1.523 (5) | C43—C44 | 1.373 (5) |
C2—H2A | 0.9900 | C43—H43 | 0.9500 |
C2—H2B | 0.9900 | C44—C45 | 1.376 (4) |
C3—H3A | 0.9900 | C44—H44 | 0.9500 |
C3—H3B | 0.9900 | C45—H45 | 0.9500 |
C4—C5 | 1.487 (4) | C211—H21A | 0.9800 |
C4—H4A | 0.9900 | C211—H21B | 0.9800 |
C4—H4B | 0.9900 | C211—H21C | 0.9800 |
C5—C6 | 1.500 (4) | C311—H31A | 0.9800 |
C5—H5A | 0.9900 | C311—H31B | 0.9800 |
C5—H5B | 0.9900 | C311—H31C | 0.9800 |
C6—H6A | 0.9900 | P1—F15A | 1.461 (8) |
C6—H6B | 0.9900 | P1—F16 | 1.519 (4) |
C21—C22 | 1.456 (4) | P1—F13 | 1.539 (5) |
C21—C211 | 1.509 (4) | P1—F13A | 1.559 (12) |
C22—C23 | 1.405 (4) | P1—F12 | 1.573 (2) |
C22—C27 | 1.411 (4) | P1—F11 | 1.573 (2) |
C23—C24 | 1.402 (4) | P1—F14 | 1.579 (4) |
C24—C25 | 1.376 (4) | P1—F15 | 1.604 (4) |
C24—H24 | 0.9500 | P1—F14A | 1.610 (9) |
C25—C26 | 1.385 (4) | P1—F16A | 1.645 (8) |
O1—Co1—O2 | 177.08 (8) | C32—C31—C311 | 118.1 (2) |
O1—Co1—N3 | 88.88 (9) | C33—C32—C37 | 117.8 (2) |
O2—Co1—N3 | 90.21 (9) | C33—C32—C31 | 121.2 (2) |
O1—Co1—N4 | 91.25 (8) | C37—C32—C31 | 120.4 (2) |
O2—Co1—N4 | 91.49 (9) | C34—C33—C32 | 122.9 (3) |
N3—Co1—N4 | 88.47 (9) | C34—C33—H33 | 118.6 |
O1—Co1—N2 | 91.44 (8) | C32—C33—H33 | 118.6 |
O2—Co1—N2 | 89.44 (9) | C33—C34—C35 | 118.9 (3) |
N3—Co1—N2 | 179.30 (9) | C33—C34—H34 | 120.5 |
N4—Co1—N2 | 92.15 (8) | C35—C34—H34 | 120.5 |
O1—Co1—N1 | 89.32 (9) | C36—C35—C34 | 120.7 (3) |
O2—Co1—N1 | 87.94 (9) | C36—C35—H35 | 119.6 |
N3—Co1—N1 | 91.63 (9) | C34—C35—H35 | 119.6 |
N4—Co1—N1 | 179.42 (10) | C35—C36—C37 | 120.6 (3) |
N2—Co1—N1 | 87.75 (9) | C35—C36—H36 | 119.7 |
C4—N1—C1 | 110.8 (2) | C37—C36—H36 | 119.7 |
C4—N1—Co1 | 114.54 (19) | O1—C37—C36 | 116.6 (2) |
C1—N1—Co1 | 116.3 (2) | O1—C37—C32 | 124.5 (2) |
C4—N1—H1 | 104.6 | C36—C37—C32 | 118.8 (2) |
C1—N1—H1 | 104.6 | N4—C41—C42 | 122.2 (3) |
Co1—N1—H1 | 104.6 | N4—C41—H41 | 118.9 |
C21—N2—C3 | 119.7 (2) | C42—C41—H41 | 118.9 |
C21—N2—Co1 | 125.04 (19) | C41—C42—C43 | 119.8 (3) |
C3—N2—Co1 | 114.51 (18) | C41—C42—H42 | 120.1 |
C31—N3—C6 | 119.3 (2) | C43—C42—H42 | 120.1 |
C31—N3—Co1 | 124.29 (18) | C42—C43—C44 | 118.2 (3) |
C6—N3—Co1 | 116.20 (17) | C42—C43—H43 | 120.9 |
C45—N4—C41 | 118.1 (2) | C44—C43—H43 | 120.9 |
C45—N4—Co1 | 121.6 (2) | C43—C44—C45 | 119.9 (3) |
C41—N4—Co1 | 120.25 (18) | C43—C44—H44 | 120.1 |
C37—O1—Co1 | 123.27 (16) | C45—C44—H44 | 120.1 |
C23—O2—Co1 | 119.33 (16) | N4—C45—C44 | 121.8 (3) |
N1—C1—C2 | 113.0 (3) | N4—C45—H45 | 119.1 |
N1—C1—H1A | 109.0 | C44—C45—H45 | 119.1 |
C2—C1—H1A | 109.0 | C21—C211—H21A | 109.5 |
N1—C1—H1B | 109.0 | C21—C211—H21B | 109.5 |
C2—C1—H1B | 109.0 | H21A—C211—H21B | 109.5 |
H1A—C1—H1B | 107.8 | C21—C211—H21C | 109.5 |
C1—C2—C3 | 114.8 (3) | H21A—C211—H21C | 109.5 |
C1—C2—H2A | 108.6 | H21B—C211—H21C | 109.5 |
C3—C2—H2A | 108.6 | C31—C311—H31A | 109.5 |
C1—C2—H2B | 108.6 | C31—C311—H31B | 109.5 |
C3—C2—H2B | 108.6 | H31A—C311—H31B | 109.5 |
H2A—C2—H2B | 107.5 | C31—C311—H31C | 109.5 |
N2—C3—C2 | 108.8 (2) | H31A—C311—H31C | 109.5 |
N2—C3—H3A | 109.9 | H31B—C311—H31C | 109.5 |
C2—C3—H3A | 109.9 | F15A—P1—F16 | 139.9 (8) |
N2—C3—H3B | 109.9 | F15A—P1—F13 | 119.7 (8) |
C2—C3—H3B | 109.9 | F16—P1—F13 | 93.4 (4) |
H3A—C3—H3B | 108.3 | F15A—P1—F13A | 99.4 (11) |
N1—C4—C5 | 112.6 (3) | F16—P1—F13A | 115.8 (10) |
N1—C4—H4A | 109.1 | F13—P1—F13A | 22.5 (11) |
C5—C4—H4A | 109.1 | F15A—P1—F12 | 104.2 (5) |
N1—C4—H4B | 109.1 | F16—P1—F12 | 94.3 (2) |
C5—C4—H4B | 109.1 | F13—P1—F12 | 94.3 (3) |
H4A—C4—H4B | 107.8 | F13A—P1—F12 | 90.5 (5) |
C4—C5—C6 | 115.3 (3) | F15A—P1—F11 | 75.6 (5) |
C4—C5—H5A | 108.4 | F16—P1—F11 | 85.8 (3) |
C6—C5—H5A | 108.4 | F13—P1—F11 | 86.0 (3) |
C4—C5—H5B | 108.4 | F13A—P1—F11 | 89.7 (5) |
C6—C5—H5B | 108.4 | F12—P1—F11 | 179.70 (15) |
H5A—C5—H5B | 107.5 | F15A—P1—F14 | 55.6 (7) |
N3—C6—C5 | 112.1 (2) | F16—P1—F14 | 91.0 (3) |
N3—C6—H6A | 109.2 | F13—P1—F14 | 175.2 (4) |
C5—C6—H6A | 109.2 | F13A—P1—F14 | 153.2 (10) |
N3—C6—H6B | 109.2 | F12—P1—F14 | 87.27 (19) |
C5—C6—H6B | 109.2 | F11—P1—F14 | 92.4 (2) |
H6A—C6—H6B | 107.9 | F15A—P1—F15 | 39.3 (6) |
N2—C21—C22 | 120.7 (2) | F16—P1—F15 | 179.1 (4) |
N2—C21—C211 | 121.9 (3) | F13—P1—F15 | 87.5 (4) |
C22—C21—C211 | 117.3 (2) | F13A—P1—F15 | 65.0 (9) |
C23—C22—C27 | 118.6 (3) | F12—P1—F15 | 85.8 (2) |
C23—C22—C21 | 121.1 (2) | F11—P1—F15 | 94.2 (2) |
C27—C22—C21 | 120.2 (3) | F14—P1—F15 | 88.2 (3) |
O2—C23—C24 | 118.9 (2) | F15A—P1—F14A | 95.1 (10) |
O2—C23—C22 | 122.5 (3) | F16—P1—F14A | 50.2 (9) |
C24—C23—C22 | 118.5 (2) | F13—P1—F14A | 143.5 (10) |
C25—C24—C23 | 121.2 (3) | F13A—P1—F14A | 165.4 (13) |
C25—C24—H24 | 119.4 | F12—P1—F14A | 86.8 (4) |
C23—C24—H24 | 119.4 | F11—P1—F14A | 93.0 (4) |
C24—C25—C26 | 120.4 (3) | F14—P1—F14A | 41.0 (8) |
C24—C25—H25 | 119.8 | F15—P1—F14A | 128.9 (10) |
C26—C25—H25 | 119.8 | F15A—P1—F16A | 177.0 (6) |
C27—C26—C25 | 119.5 (3) | F16—P1—F16A | 38.9 (6) |
C27—C26—H26 | 120.3 | F13—P1—F16A | 59.7 (8) |
C25—C26—H26 | 120.3 | F13A—P1—F16A | 80.4 (11) |
C26—C27—C22 | 121.7 (3) | F12—P1—F16A | 78.8 (3) |
C26—C27—H27 | 119.1 | F11—P1—F16A | 101.4 (4) |
C22—C27—H27 | 119.1 | F14—P1—F16A | 125.1 (8) |
N3—C31—C32 | 121.6 (2) | F15—P1—F16A | 141.9 (8) |
N3—C31—C311 | 120.3 (3) | F14A—P1—F16A | 85.0 (11) |