Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805022488/is6103sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805022488/is6103Isup2.hkl |
CCDC reference: 282522
Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: enCIFer (Allen et al., 2004).
[Co(C15H18N5OS)2]BF4 | F(000) = 1608 |
Mr = 778.55 | Dx = 1.473 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5009 reflections |
a = 15.1182 (10) Å | θ = 2.4–31.3° |
b = 14.0027 (9) Å | µ = 0.67 mm−1 |
c = 17.3551 (12) Å | T = 291 K |
β = 107.173 (2)° | Prism, black |
V = 3510.2 (4) Å3 | 0.36 × 0.22 × 0.18 mm |
Z = 4 |
Bruker SMART APEX AXS CCD area-detector diffractometer | 4433 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.050 |
Graphite monochromator | θmax = 25.0°, θmin = 2.0° |
ω scans | h = −17→17 |
28284 measured reflections | k = −16→16 |
6188 independent reflections | l = −20→20 |
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.109 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.06P)2] where P = (Fo2 + 2Fc2)/3 |
6188 reflections | (Δ/σ)max = 0.027 |
456 parameters | Δρmax = 0.46 e Å−3 |
0 restraints | Δρmin = −0.36 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 | 0.43841 (3) | 0.10148 (3) | 0.22064 (2) | 0.03628 (13) | |
S1 | 0.56205 (5) | 0.16648 (5) | 0.20108 (5) | 0.0455 (2) | |
S2 | 0.52040 (5) | 0.02934 (5) | 0.33077 (4) | 0.0439 (2) | |
O1 | 0.32064 (13) | 0.05412 (14) | 0.23651 (12) | 0.0490 (5) | |
O2 | 0.35866 (14) | 0.15583 (14) | 0.11711 (12) | 0.0485 (5) | |
N1 | 0.20067 (17) | −0.15548 (17) | 0.18003 (16) | 0.0517 (7) | |
N2 | 0.21417 (17) | −0.06734 (18) | 0.21944 (16) | 0.0520 (7) | |
N3 | 0.46007 (15) | −0.00442 (16) | 0.15810 (13) | 0.0374 (6) | |
N4 | 0.53510 (16) | −0.00484 (17) | 0.12679 (14) | 0.0421 (6) | |
N5 | 0.65500 (17) | 0.08142 (19) | 0.10928 (16) | 0.0539 (7) | |
N6 | 0.23494 (17) | 0.36606 (17) | 0.07462 (15) | 0.0478 (6) | |
N7 | 0.26561 (17) | 0.27913 (18) | 0.05179 (15) | 0.0509 (7) | |
N8 | 0.42885 (15) | 0.20606 (16) | 0.28940 (13) | 0.0370 (5) | |
N9 | 0.47294 (16) | 0.20335 (16) | 0.37198 (14) | 0.0418 (6) | |
N10 | 0.55528 (18) | 0.11067 (18) | 0.47647 (15) | 0.0508 (7) | |
C3 | 0.29259 (19) | −0.0273 (2) | 0.20939 (18) | 0.0432 (7) | |
C4 | 0.32944 (19) | −0.09433 (19) | 0.16616 (17) | 0.0403 (7) | |
C5 | 0.2697 (2) | −0.1714 (2) | 0.14907 (18) | 0.0455 (7) | |
C6 | 0.4108 (2) | −0.0810 (2) | 0.14221 (17) | 0.0410 (7) | |
H6 | 0.4293 | −0.1296 | 0.1139 | 0.049* | |
C7 | 0.5835 (2) | 0.0732 (2) | 0.14189 (17) | 0.0427 (7) | |
C8 | 0.6693 (2) | 0.0050 (3) | 0.0580 (2) | 0.0709 (11) | |
H8A | 0.6985 | −0.0480 | 0.0908 | 0.085* | |
H8B | 0.7082 | 0.0272 | 0.0269 | 0.085* | |
H8C | 0.6107 | −0.0149 | 0.0224 | 0.085* | |
C9 | 0.7300 (2) | 0.1476 (3) | 0.1397 (2) | 0.0737 (11) | |
H9A | 0.7086 | 0.2013 | 0.1636 | 0.088* | |
H9B | 0.7520 | 0.1692 | 0.0962 | 0.088* | |
H9C | 0.7794 | 0.1165 | 0.1796 | 0.088* | |
C10 | 0.1200 (2) | −0.2136 (3) | 0.1775 (3) | 0.0800 (12) | |
H10A | 0.1244 | −0.2736 | 0.1521 | 0.096* | |
H10B | 0.0649 | −0.1809 | 0.1472 | 0.096* | |
H10C | 0.1175 | −0.2246 | 0.2314 | 0.096* | |
C11 | 0.2762 (2) | −0.2595 (2) | 0.1033 (2) | 0.0590 (9) | |
H11A | 0.2835 | −0.3139 | 0.1384 | 0.071* | |
H11B | 0.3285 | −0.2549 | 0.0829 | 0.071* | |
H11C | 0.2207 | −0.2666 | 0.0592 | 0.071* | |
C12 | 0.1428 (2) | −0.0210 (2) | 0.2435 (2) | 0.0505 (8) | |
C13 | 0.1229 (2) | −0.0526 (3) | 0.3116 (2) | 0.0699 (10) | |
H13 | 0.1572 | −0.1017 | 0.3424 | 0.084* | |
C14 | 0.0512 (3) | −0.0104 (4) | 0.3339 (3) | 0.0920 (15) | |
H14 | 0.0355 | −0.0322 | 0.3787 | 0.110* | |
C15 | 0.0042 (3) | 0.0630 (4) | 0.2893 (4) | 0.111 (2) | |
H15 | −0.0429 | 0.0921 | 0.3052 | 0.133* | |
C16 | 0.0234 (3) | 0.0954 (3) | 0.2227 (4) | 0.1129 (19) | |
H16 | −0.0103 | 0.1457 | 0.1931 | 0.135* | |
C17 | 0.0946 (3) | 0.0523 (3) | 0.1988 (3) | 0.0840 (13) | |
H17 | 0.1087 | 0.0734 | 0.1531 | 0.101* | |
C18 | 0.3227 (2) | 0.2365 (2) | 0.11899 (18) | 0.0435 (7) | |
C19 | 0.33032 (19) | 0.3005 (2) | 0.18372 (17) | 0.0396 (7) | |
C20 | 0.2735 (2) | 0.3779 (2) | 0.15377 (19) | 0.0431 (7) | |
C21 | 0.38327 (19) | 0.2840 (2) | 0.26571 (17) | 0.0395 (7) | |
H21 | 0.3849 | 0.3314 | 0.3036 | 0.047* | |
C22 | 0.51530 (19) | 0.1226 (2) | 0.39611 (17) | 0.0398 (7) | |
C23 | 0.5442 (3) | 0.1839 (2) | 0.53160 (19) | 0.0691 (10) | |
H23A | 0.5854 | 0.2361 | 0.5312 | 0.083* | |
H23B | 0.5585 | 0.1579 | 0.5851 | 0.083* | |
H23C | 0.4815 | 0.2065 | 0.5151 | 0.083* | |
C24 | 0.6224 (2) | 0.0368 (2) | 0.50917 (19) | 0.0636 (10) | |
H24A | 0.6110 | −0.0168 | 0.4730 | 0.076* | |
H24B | 0.6172 | 0.0169 | 0.5606 | 0.076* | |
H24C | 0.6835 | 0.0610 | 0.5156 | 0.076* | |
C25 | 0.2527 (2) | 0.4623 (2) | 0.19651 (19) | 0.0538 (8) | |
H25A | 0.2743 | 0.5189 | 0.1765 | 0.065* | |
H25B | 0.2833 | 0.4561 | 0.2532 | 0.065* | |
H25C | 0.1871 | 0.4667 | 0.1876 | 0.065* | |
C26 | 0.1628 (2) | 0.4207 (2) | 0.0187 (2) | 0.0635 (10) | |
H26A | 0.1087 | 0.3816 | −0.0011 | 0.076* | |
H26B | 0.1839 | 0.4412 | −0.0257 | 0.076* | |
H26C | 0.1480 | 0.4755 | 0.0457 | 0.076* | |
C27 | 0.2253 (2) | 0.2406 (2) | −0.02680 (19) | 0.0494 (8) | |
C28 | 0.2461 (2) | 0.2801 (3) | −0.0920 (2) | 0.0716 (11) | |
H28 | 0.2904 | 0.3280 | −0.0847 | 0.086* | |
C29 | 0.2004 (4) | 0.2477 (5) | −0.1679 (3) | 0.111 (2) | |
H29 | 0.2128 | 0.2753 | −0.2123 | 0.133* | |
C30 | 0.1387 (4) | 0.1773 (6) | −0.1791 (4) | 0.132 (3) | |
H30 | 0.1080 | 0.1569 | −0.2311 | 0.159* | |
C31 | 0.1203 (3) | 0.1352 (4) | −0.1149 (4) | 0.112 (2) | |
H31 | 0.0793 | 0.0840 | −0.1231 | 0.135* | |
C32 | 0.1627 (2) | 0.1683 (3) | −0.0366 (2) | 0.0717 (11) | |
H32 | 0.1486 | 0.1418 | 0.0075 | 0.086* | |
B1 | 0.0374 (4) | 0.7753 (6) | 0.4543 (5) | 0.118 (2) | |
F1 | 0.0507 (5) | 0.8344 (6) | 0.5132 (4) | 0.098 (2)* | 0.532 (15) |
F2 | −0.0406 (4) | 0.8100 (8) | 0.3884 (4) | 0.120 (3)* | 0.532 (15) |
F3 | 0.0182 (10) | 0.6933 (9) | 0.4773 (8) | 0.188 (5)* | 0.532 (15) |
F4 | 0.0938 (5) | 0.7534 (6) | 0.3997 (5) | 0.103 (2)* | 0.532 (15) |
F1A | 0.0674 (7) | 0.8571 (8) | 0.4973 (6) | 0.130 (4)* | 0.468 (15) |
F2A | −0.0524 (4) | 0.7612 (7) | 0.4015 (4) | 0.095 (3)* | 0.468 (15) |
F3A | 0.0500 (8) | 0.6789 (7) | 0.4938 (6) | 0.123 (4)* | 0.468 (15) |
F4A | 0.1134 (6) | 0.7811 (7) | 0.4251 (6) | 0.111 (3)* | 0.468 (15) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0358 (2) | 0.0334 (2) | 0.0411 (2) | −0.00040 (17) | 0.01367 (18) | −0.00299 (17) |
S1 | 0.0466 (5) | 0.0428 (4) | 0.0510 (5) | −0.0058 (3) | 0.0205 (4) | 0.0015 (4) |
S2 | 0.0535 (5) | 0.0383 (4) | 0.0433 (4) | 0.0046 (4) | 0.0193 (4) | 0.0026 (3) |
O1 | 0.0425 (12) | 0.0424 (12) | 0.0690 (14) | −0.0086 (10) | 0.0270 (11) | −0.0185 (11) |
O2 | 0.0516 (13) | 0.0451 (12) | 0.0431 (12) | 0.0120 (10) | 0.0049 (10) | −0.0072 (10) |
N1 | 0.0407 (15) | 0.0390 (15) | 0.0767 (19) | −0.0089 (12) | 0.0193 (14) | −0.0084 (14) |
N2 | 0.0437 (15) | 0.0437 (15) | 0.0745 (19) | −0.0107 (12) | 0.0264 (14) | −0.0159 (14) |
N3 | 0.0378 (13) | 0.0357 (14) | 0.0400 (14) | 0.0046 (11) | 0.0136 (11) | −0.0007 (11) |
N4 | 0.0380 (14) | 0.0465 (15) | 0.0464 (15) | 0.0032 (12) | 0.0195 (12) | −0.0018 (12) |
N5 | 0.0436 (16) | 0.0653 (18) | 0.0595 (17) | 0.0018 (13) | 0.0255 (14) | 0.0082 (14) |
N6 | 0.0465 (15) | 0.0422 (15) | 0.0509 (17) | 0.0085 (12) | 0.0084 (13) | 0.0022 (12) |
N7 | 0.0522 (16) | 0.0469 (15) | 0.0474 (16) | 0.0108 (13) | 0.0052 (13) | −0.0031 (13) |
N8 | 0.0363 (13) | 0.0341 (13) | 0.0416 (14) | −0.0036 (11) | 0.0133 (11) | −0.0045 (11) |
N9 | 0.0462 (15) | 0.0391 (14) | 0.0378 (14) | −0.0019 (12) | 0.0087 (12) | −0.0047 (11) |
N10 | 0.0598 (17) | 0.0499 (16) | 0.0398 (15) | 0.0028 (13) | 0.0102 (13) | −0.0008 (13) |
C3 | 0.0381 (17) | 0.0420 (18) | 0.0517 (19) | −0.0042 (14) | 0.0166 (14) | −0.0070 (15) |
C4 | 0.0384 (16) | 0.0334 (16) | 0.0486 (18) | 0.0018 (13) | 0.0123 (14) | −0.0058 (14) |
C5 | 0.0387 (17) | 0.0379 (17) | 0.057 (2) | 0.0021 (14) | 0.0101 (15) | −0.0055 (15) |
C6 | 0.0441 (18) | 0.0338 (16) | 0.0452 (17) | 0.0047 (14) | 0.0131 (14) | −0.0056 (13) |
C7 | 0.0398 (17) | 0.0503 (19) | 0.0394 (17) | 0.0088 (15) | 0.0139 (14) | 0.0102 (14) |
C8 | 0.062 (2) | 0.099 (3) | 0.064 (2) | 0.020 (2) | 0.038 (2) | 0.006 (2) |
C9 | 0.046 (2) | 0.092 (3) | 0.088 (3) | −0.003 (2) | 0.028 (2) | 0.017 (2) |
C10 | 0.064 (2) | 0.060 (2) | 0.123 (4) | −0.025 (2) | 0.039 (2) | −0.023 (2) |
C11 | 0.050 (2) | 0.0421 (19) | 0.081 (3) | −0.0028 (15) | 0.0139 (18) | −0.0132 (17) |
C12 | 0.0326 (17) | 0.0458 (19) | 0.075 (2) | −0.0078 (15) | 0.0184 (16) | −0.0119 (17) |
C13 | 0.048 (2) | 0.096 (3) | 0.069 (2) | −0.008 (2) | 0.0219 (19) | −0.018 (2) |
C14 | 0.068 (3) | 0.124 (4) | 0.097 (3) | −0.031 (3) | 0.044 (3) | −0.049 (3) |
C15 | 0.068 (3) | 0.077 (3) | 0.204 (7) | −0.014 (3) | 0.066 (4) | −0.053 (4) |
C16 | 0.069 (3) | 0.061 (3) | 0.220 (7) | 0.012 (2) | 0.061 (4) | 0.013 (4) |
C17 | 0.061 (3) | 0.068 (3) | 0.127 (4) | −0.002 (2) | 0.034 (3) | 0.016 (3) |
C18 | 0.0384 (17) | 0.0430 (18) | 0.0468 (19) | 0.0027 (14) | 0.0092 (15) | 0.0000 (15) |
C19 | 0.0369 (16) | 0.0355 (16) | 0.0449 (18) | −0.0012 (13) | 0.0100 (14) | −0.0032 (14) |
C20 | 0.0380 (17) | 0.0374 (17) | 0.054 (2) | −0.0023 (13) | 0.0143 (15) | −0.0019 (14) |
C21 | 0.0383 (16) | 0.0361 (16) | 0.0463 (18) | −0.0050 (14) | 0.0157 (14) | −0.0096 (14) |
C22 | 0.0384 (16) | 0.0422 (18) | 0.0403 (18) | −0.0063 (14) | 0.0140 (14) | −0.0026 (14) |
C23 | 0.090 (3) | 0.067 (2) | 0.045 (2) | −0.004 (2) | 0.0125 (19) | −0.0098 (18) |
C24 | 0.061 (2) | 0.074 (2) | 0.052 (2) | 0.0029 (19) | 0.0108 (18) | 0.0075 (19) |
C25 | 0.055 (2) | 0.0401 (18) | 0.065 (2) | 0.0046 (15) | 0.0153 (17) | −0.0026 (16) |
C26 | 0.057 (2) | 0.058 (2) | 0.067 (2) | 0.0145 (17) | 0.0047 (18) | 0.0088 (18) |
C27 | 0.0351 (17) | 0.061 (2) | 0.047 (2) | 0.0117 (16) | 0.0059 (15) | −0.0081 (16) |
C28 | 0.057 (2) | 0.099 (3) | 0.061 (2) | 0.021 (2) | 0.022 (2) | 0.010 (2) |
C29 | 0.097 (4) | 0.185 (6) | 0.048 (3) | 0.080 (4) | 0.018 (3) | −0.001 (3) |
C30 | 0.088 (4) | 0.203 (8) | 0.077 (4) | 0.079 (5) | −0.022 (4) | −0.069 (5) |
C31 | 0.049 (3) | 0.120 (4) | 0.143 (5) | 0.012 (3) | −0.012 (3) | −0.072 (4) |
C32 | 0.051 (2) | 0.077 (3) | 0.085 (3) | 0.002 (2) | 0.017 (2) | −0.016 (2) |
B1 | 0.070 (4) | 0.152 (7) | 0.135 (6) | 0.032 (4) | 0.034 (4) | 0.021 (5) |
Co1—N8 | 1.921 (2) | C11—H11C | 0.9600 |
Co1—N3 | 1.922 (2) | C12—C17 | 1.361 (5) |
Co1—O1 | 1.9938 (19) | C12—C13 | 1.375 (5) |
Co1—O2 | 1.995 (2) | C13—C14 | 1.385 (5) |
Co1—S2 | 2.1934 (8) | C13—H13 | 0.9300 |
Co1—S1 | 2.1937 (8) | C14—C15 | 1.354 (6) |
S1—C7 | 1.750 (3) | C14—H14 | 0.9300 |
S2—C22 | 1.746 (3) | C15—C16 | 1.350 (7) |
O1—C3 | 1.258 (3) | C15—H15 | 0.9300 |
O2—C18 | 1.259 (3) | C16—C17 | 1.399 (5) |
N1—C5 | 1.326 (4) | C16—H16 | 0.9300 |
N1—N2 | 1.396 (3) | C17—H17 | 0.9300 |
N1—C10 | 1.456 (4) | C18—C19 | 1.415 (4) |
N2—C3 | 1.368 (4) | C19—C20 | 1.385 (4) |
N2—C12 | 1.424 (4) | C19—C21 | 1.431 (4) |
N3—C6 | 1.288 (3) | C20—C25 | 1.477 (4) |
N3—N4 | 1.395 (3) | C21—H21 | 0.9300 |
N4—C7 | 1.299 (4) | C23—H23A | 0.9600 |
N5—C7 | 1.365 (4) | C23—H23B | 0.9600 |
N5—C9 | 1.439 (4) | C23—H23C | 0.9600 |
N5—C8 | 1.448 (4) | C24—H24A | 0.9600 |
N6—C20 | 1.335 (4) | C24—H24B | 0.9600 |
N6—N7 | 1.401 (3) | C24—H24C | 0.9600 |
N6—C26 | 1.446 (4) | C25—H25A | 0.9600 |
N7—C18 | 1.366 (4) | C25—H25B | 0.9600 |
N7—C27 | 1.426 (4) | C25—H25C | 0.9600 |
N8—C21 | 1.291 (3) | C26—H26A | 0.9600 |
N8—N9 | 1.391 (3) | C26—H26B | 0.9600 |
N9—C22 | 1.306 (3) | C26—H26C | 0.9600 |
N10—C22 | 1.357 (4) | C27—C32 | 1.361 (5) |
N10—C24 | 1.443 (4) | C27—C28 | 1.377 (4) |
N10—C23 | 1.446 (4) | C28—C29 | 1.371 (6) |
C3—C4 | 1.415 (4) | C28—H28 | 0.9300 |
C4—C5 | 1.382 (4) | C29—C30 | 1.331 (8) |
C4—C6 | 1.422 (4) | C29—H29 | 0.9300 |
C5—C11 | 1.486 (4) | C30—C31 | 1.360 (8) |
C6—H6 | 0.9300 | C30—H30 | 0.9300 |
C8—H8A | 0.9600 | C31—C32 | 1.401 (6) |
C8—H8B | 0.9600 | C31—H31 | 0.9300 |
C8—H8C | 0.9600 | C32—H32 | 0.9300 |
C9—H9A | 0.9600 | B1—F3 | 1.277 (12) |
C9—H9B | 0.9600 | B1—F1 | 1.285 (10) |
C9—H9C | 0.9600 | B1—F1A | 1.369 (12) |
C10—H10A | 0.9600 | B1—F4A | 1.388 (9) |
C10—H10B | 0.9600 | B1—F2A | 1.410 (9) |
C10—H10C | 0.9600 | B1—F2 | 1.462 (9) |
C11—H11A | 0.9600 | B1—F4 | 1.481 (9) |
C11—H11B | 0.9600 | B1—F3A | 1.500 (13) |
N8—Co1—N3 | 174.52 (10) | C13—C12—N2 | 118.9 (3) |
N8—Co1—O1 | 86.20 (8) | C12—C13—C14 | 119.3 (4) |
N3—Co1—O1 | 97.44 (9) | C12—C13—H13 | 120.3 |
N8—Co1—O2 | 97.60 (9) | C14—C13—H13 | 120.3 |
N3—Co1—O2 | 86.80 (9) | C15—C14—C13 | 119.1 (5) |
O1—Co1—O2 | 85.66 (9) | C15—C14—H14 | 120.5 |
N8—Co1—S2 | 86.36 (7) | C13—C14—H14 | 120.5 |
N3—Co1—S2 | 89.43 (7) | C16—C15—C14 | 122.3 (5) |
O1—Co1—S2 | 91.40 (7) | C16—C15—H15 | 118.8 |
O2—Co1—S2 | 174.88 (6) | C14—C15—H15 | 118.8 |
N8—Co1—S1 | 90.21 (7) | C15—C16—C17 | 119.1 (5) |
N3—Co1—S1 | 86.43 (7) | C15—C16—H16 | 120.4 |
O1—Co1—S1 | 174.77 (6) | C17—C16—H16 | 120.4 |
O2—Co1—S1 | 91.05 (6) | C12—C17—C16 | 119.1 (4) |
S2—Co1—S1 | 92.17 (3) | C12—C17—H17 | 120.5 |
C7—S1—Co1 | 95.47 (10) | C16—C17—H17 | 120.5 |
C22—S2—Co1 | 95.72 (10) | O2—C18—N7 | 122.6 (3) |
C3—O1—Co1 | 117.76 (18) | O2—C18—C19 | 130.9 (3) |
C18—O2—Co1 | 118.03 (19) | N7—C18—C19 | 106.5 (3) |
C5—N1—N2 | 109.2 (2) | C20—C19—C18 | 107.5 (3) |
C5—N1—C10 | 130.2 (3) | C20—C19—C21 | 127.1 (3) |
N2—N1—C10 | 120.6 (3) | C18—C19—C21 | 125.3 (3) |
C3—N2—N1 | 107.9 (2) | N6—C20—C19 | 108.9 (3) |
C3—N2—C12 | 127.7 (3) | N6—C20—C25 | 121.5 (3) |
N1—N2—C12 | 122.2 (2) | C19—C20—C25 | 129.6 (3) |
C6—N3—N4 | 113.5 (2) | N8—C21—C19 | 122.9 (3) |
C6—N3—Co1 | 125.4 (2) | N8—C21—H21 | 118.6 |
N4—N3—Co1 | 121.13 (17) | C19—C21—H21 | 118.6 |
C7—N4—N3 | 113.1 (2) | N9—C22—N10 | 117.6 (3) |
C7—N5—C9 | 122.4 (3) | N9—C22—S2 | 123.4 (2) |
C7—N5—C8 | 118.2 (3) | N10—C22—S2 | 118.9 (2) |
C9—N5—C8 | 117.2 (3) | N10—C23—H23A | 109.5 |
C20—N6—N7 | 108.6 (2) | N10—C23—H23B | 109.5 |
C20—N6—C26 | 129.7 (3) | H23A—C23—H23B | 109.5 |
N7—N6—C26 | 121.1 (2) | N10—C23—H23C | 109.5 |
C18—N7—N6 | 108.4 (2) | H23A—C23—H23C | 109.5 |
C18—N7—C27 | 129.4 (3) | H23B—C23—H23C | 109.5 |
N6—N7—C27 | 121.0 (2) | N10—C24—H24A | 109.5 |
C21—N8—N9 | 113.5 (2) | N10—C24—H24B | 109.5 |
C21—N8—Co1 | 125.3 (2) | H24A—C24—H24B | 109.5 |
N9—N8—Co1 | 121.20 (17) | N10—C24—H24C | 109.5 |
C22—N9—N8 | 113.2 (2) | H24A—C24—H24C | 109.5 |
C22—N10—C24 | 122.7 (3) | H24B—C24—H24C | 109.5 |
C22—N10—C23 | 119.3 (3) | C20—C25—H25A | 109.5 |
C24—N10—C23 | 117.0 (3) | C20—C25—H25B | 109.5 |
O1—C3—N2 | 122.2 (3) | H25A—C25—H25B | 109.5 |
O1—C3—C4 | 131.1 (3) | C20—C25—H25C | 109.5 |
N2—C3—C4 | 106.7 (2) | H25A—C25—H25C | 109.5 |
C5—C4—C3 | 107.3 (3) | H25B—C25—H25C | 109.5 |
C5—C4—C6 | 127.4 (3) | N6—C26—H26A | 109.5 |
C3—C4—C6 | 125.3 (3) | N6—C26—H26B | 109.5 |
N1—C5—C4 | 108.9 (3) | H26A—C26—H26B | 109.5 |
N1—C5—C11 | 122.7 (3) | N6—C26—H26C | 109.5 |
C4—C5—C11 | 128.4 (3) | H26A—C26—H26C | 109.5 |
N3—C6—C4 | 122.8 (3) | H26B—C26—H26C | 109.5 |
N3—C6—H6 | 118.6 | C32—C27—C28 | 121.0 (3) |
C4—C6—H6 | 118.6 | C32—C27—N7 | 119.1 (3) |
N4—C7—N5 | 117.1 (3) | C28—C27—N7 | 119.8 (3) |
N4—C7—S1 | 123.8 (2) | C29—C28—C27 | 118.9 (4) |
N5—C7—S1 | 119.2 (2) | C29—C28—H28 | 120.5 |
N5—C8—H8A | 109.5 | C27—C28—H28 | 120.5 |
N5—C8—H8B | 109.5 | C30—C29—C28 | 121.2 (6) |
H8A—C8—H8B | 109.5 | C30—C29—H29 | 119.4 |
N5—C8—H8C | 109.5 | C28—C29—H29 | 119.4 |
H8A—C8—H8C | 109.5 | C29—C30—C31 | 120.4 (6) |
H8B—C8—H8C | 109.5 | C29—C30—H30 | 119.8 |
N5—C9—H9A | 109.5 | C31—C30—H30 | 119.8 |
N5—C9—H9B | 109.5 | C30—C31—C32 | 120.4 (5) |
H9A—C9—H9B | 109.5 | C30—C31—H31 | 119.8 |
N5—C9—H9C | 109.5 | C32—C31—H31 | 119.8 |
H9A—C9—H9C | 109.5 | C27—C32—C31 | 118.0 (4) |
H9B—C9—H9C | 109.5 | C27—C32—H32 | 121.0 |
N1—C10—H10A | 109.5 | C31—C32—H32 | 121.0 |
N1—C10—H10B | 109.5 | F3—B1—F1 | 109.1 (9) |
H10A—C10—H10B | 109.5 | F1A—B1—F4A | 88.5 (10) |
N1—C10—H10C | 109.5 | F1A—B1—F2A | 124.8 (7) |
H10A—C10—H10C | 109.5 | F4A—B1—F2A | 121.0 (9) |
H10B—C10—H10C | 109.5 | F3—B1—F2 | 109.8 (8) |
C5—C11—H11A | 109.5 | F1—B1—F2 | 108.0 (6) |
C5—C11—H11B | 109.5 | F3—B1—F4 | 103.9 (9) |
H11A—C11—H11B | 109.5 | F1—B1—F4 | 131.2 (9) |
C5—C11—H11C | 109.5 | F2—B1—F4 | 93.0 (6) |
H11A—C11—H11C | 109.5 | F1A—B1—F3A | 121.8 (8) |
H11B—C11—H11C | 109.5 | F4A—B1—F3A | 102.2 (6) |
C17—C12—C13 | 121.0 (3) | F2A—B1—F3A | 98.0 (8) |
C17—C12—N2 | 120.0 (3) |