research papers
Details of the complex bonding environment present in the molecular centre of an alkyne-bridged dicobalt complex have been examined using a combination of experimental and theoretical charge-density modelling for two compounds which share a central Co2C2 tetrahedral moiety as their common motif. Topological analysis of the experimental electron density illustrates the problem of separating the Co-C bond-critical points (b.c.p.s) from the intervening ring-critical point (r.c.p.), due largely to the flat nature of the electron density in the CoC2 triangles. Such a separation of critical points is immediately obtained from a topological analysis of the theoretical electron density as well as from the multipole-projected theoretical density; however, the addition of random noise to the theoretical structure factors prior to multipole modelling leads to a failure in consistently distinguishing two b.c.p.s and one r.c.p. in such close proximity within the particular environment of this Co2C2 centre.
Keywords: single-crystal X-ray diffraction; charge-density distribution; topological analysis; theoretical structure factors.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768109045091/pi5003sup1.cif | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768109045091/pi5003sup2.pdf | |
Text file https://doi.org/10.1107/S0108768109045091/pi5003sup3.txt |
CCDC reference: 760239
Computing details top
Data collection: Apex2 (Bruker-Nonius,2007); cell refinement: Saint+(Bruker-Nonius,2007); data reduction: Saint+(Bruker-Nonius,2007); program(s) used to refine structure: Volkov et al., (2006); molecular graphics: Volkov et al., (2006); software used to prepare material for publication: Volkov et al., (2006).
(codim) top
Crystal data top
C28H10Co4O12 | F(000) = 1528 |
Mr = 774.08 | Dx = 1.819 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 8.8195 (3) Å | µ = 2.37 mm−1 |
b = 17.5085 (5) Å | T = 90 K |
c = 18.3080 (5) Å | Prism, colourless |
β = 90.444 (1)° | 0.55 × 0.24 × 0.15 mm |
V = 2826.97 (15) Å3 |
Data collection top
Bruker X8 APEX-II diffractometer | 33537 independent reflections |
Radiation source: fine-focus sealed tube | 27825 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.023 |
Detector resolution: 12.00 pixels mm-1 | θmax = 56.9°, θmin = 2.2° |
Narrow slices collected using φ– and ω–scans | h = −20→20 |
Absorption correction: gaussian | k = 0→40 |
Tmin = 0.288, Tmax = 0.737 | l = 0→40 |
252043 measured reflections |
Refinement top
Refinement on F2 | 677 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.016 | w2 = 1/[s2(Fo2)] |
wR(F2) = 0.021 | (Δ/σ)max < 0.001 |
S = 1.53 | Δρmax = 0.52 e Å−3 |
27825 reflections | Δρmin = −0.58 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
CO(1) | 0.834583 (4) | 0.356449 (2) | 0.202525 (2) | 0.009 | |
CO(2) | 0.678305 (4) | 0.240432 (2) | 0.208812 (1) | 0.009 | |
CO(3) | 0.807934 (4) | 0.388564 (2) | 0.432837 (2) | 0.009 | |
CO(4) | 0.547264 (4) | 0.339192 (2) | 0.438139 (2) | 0.009 | |
O(1) | 0.88621 (3) | 0.513994 (13) | 0.251917 (12) | 0.023 | |
O(2) | 1.12736 (3) | 0.283736 (14) | 0.244438 (12) | 0.023 | |
O(3) | 0.85532 (3) | 0.371195 (14) | 0.041843 (10) | 0.024 | |
O(4) | 0.40213 (3) | 0.160665 (14) | 0.255912 (12) | 0.024 | |
O(5) | 0.91304 (3) | 0.128305 (13) | 0.254849 (11) | 0.022 | |
O(6) | 0.66649 (2) | 0.210154 (12) | 0.049991 (9) | 0.019 | |
O(7) | 1.11988 (3) | 0.389558 (15) | 0.376976 (13) | 0.025 | |
O(8) | 0.72760 (3) | 0.549725 (13) | 0.401884 (12) | 0.024 | |
O(9) | 0.87872 (3) | 0.389794 (15) | 0.591427 (10) | 0.028 | |
O(10) | 0.30197 (2) | 0.236567 (13) | 0.390197 (12) | 0.021 | |
O(11) | 0.38967 (3) | 0.487830 (13) | 0.422938 (11) | 0.021 | |
O(12) | 0.54217 (3) | 0.305419 (16) | 0.596587 (10) | 0.029 | |
C(1) | 0.48182 (3) | 0.391441 (14) | 0.197253 (11) | 0.01 | |
C(2) | 0.44314 (3) | 0.456458 (16) | 0.237842 (13) | 0.016 | |
C(3) | 0.31826 (4) | 0.500665 (19) | 0.218176 (17) | 0.022 | |
C(4) | 0.23068 (3) | 0.480398 (19) | 0.157216 (17) | 0.023 | |
C(5) | 0.26858 (3) | 0.41587 (2) | 0.116500 (14) | 0.022 | |
C(6) | 0.39351 (3) | 0.371593 (17) | 0.136323 (12) | 0.016 | |
C(7) | 0.61352 (3) | 0.346353 (13) | 0.219023 (10) | 0.009 | |
C(8) | 0.69231 (3) | 0.325890 (13) | 0.279900 (10) | 0.009 | |
C(9) | 0.69510 (3) | 0.329717 (13) | 0.357794 (10) | 0.009 | |
C(10) | 0.73512 (3) | 0.284097 (13) | 0.414922 (10) | 0.009 | |
C(11) | 0.78885 (3) | 0.205602 (13) | 0.424020 (10) | 0.01 | |
C(12) | 0.94328 (3) | 0.189532 (16) | 0.432963 (13) | 0.015 | |
C(13) | 0.99487 (3) | 0.114248 (17) | 0.434724 (14) | 0.019 | |
C(14) | 0.89298 (4) | 0.053719 (16) | 0.428440 (14) | 0.02 | |
C(15) | 0.73859 (4) | 0.069212 (16) | 0.421058 (14) | 0.019 | |
C(16) | 0.68636 (3) | 0.144390 (15) | 0.419007 (13) | 0.015 | |
C(17) | 0.86743 (3) | 0.453403 (15) | 0.231468 (12) | 0.014 | |
C(18) | 1.01720 (3) | 0.312821 (15) | 0.228349 (12) | 0.014 | |
C(19) | 0.84827 (3) | 0.365950 (15) | 0.103749 (12) | 0.014 | |
C(20) | 0.50910 (3) | 0.191681 (15) | 0.237918 (12) | 0.015 | |
C(21) | 0.82186 (3) | 0.170984 (15) | 0.238995 (12) | 0.014 | |
C(22) | 0.66860 (3) | 0.220977 (14) | 0.111427 (11) | 0.013 | |
C(23) | 0.99871 (3) | 0.388018 (16) | 0.398207 (13) | 0.015 | |
C(24) | 0.76117 (3) | 0.488148 (15) | 0.413708 (12) | 0.014 | |
C(25) | 0.85199 (3) | 0.389056 (16) | 0.530567 (12) | 0.016 | |
C(26) | 0.39756 (3) | 0.276355 (16) | 0.407520 (12) | 0.014 | |
C(27) | 0.44799 (3) | 0.429880 (16) | 0.427678 (12) | 0.014 | |
C(28) | 0.53996 (3) | 0.319181 (17) | 0.536034 (12) | 0.017 | |
H(2) | 0.510995 | 0.472402 | 0.284981 | 0.03 | |
H(3) | 0.288762 | 0.550609 | 0.249942 | 0.045 | |
H(4) | 0.133619 | 0.51479 | 0.141637 | 0.054 | |
H(5) | 0.200164 | 0.400386 | 0.069407 | 0.047 | |
H(6) | 0.422096 | 0.321637 | 0.10438 | 0.033 | |
H(12) | 1.023598 | 0.23598 | 0.438653 | 0.032 | |
H(13) | 1.114904 | 0.102693 | 0.441003 | 0.04 | |
H(14) | 0.933557 | −0.004658 | 0.429276 | 0.042 | |
H(15) | 0.658756 | 0.0224 | 0.416749 | 0.038 | |
H(16) | 0.566053 | 0.155607 | 0.413501 | 0.03 |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
CO(1) | 0.009199 (13) | 0.008047 (13) | 0.008989 (9) | −0.000075 (10) | 0.001769 (9) | 0.000274 (8) |
CO(2) | 0.011424 (13) | 0.007101 (12) | 0.008423 (9) | −0.000484 (10) | 0.000966 (9) | −0.000775 (8) |
CO(3) | 0.008751 (13) | 0.008459 (13) | 0.009414 (9) | 0.000146 (10) | −0.000454 (9) | −0.001418 (8) |
CO(4) | 0.008348 (13) | 0.009896 (13) | 0.008582 (9) | 0.000760 (10) | 0.001502 (8) | −0.000598 (8) |
O(1) | 0.03107 (12) | 0.01133 (9) | 0.02546 (8) | −0.00453 (9) | 0.00508 (8) | −0.00448 (7) |
O(2) | 0.01614 (10) | 0.02639 (12) | 0.02602 (9) | 0.00792 (8) | −0.00264 (7) | 0.00118 (8) |
O(3) | 0.03595 (13) | 0.02469 (11) | 0.01071 (6) | −0.00229 (10) | 0.00393 (7) | 0.00189 (6) |
O(4) | 0.02198 (12) | 0.02139 (11) | 0.02863 (9) | −0.01008 (9) | 0.00985 (8) | −0.00469 (8) |
O(5) | 0.02598 (12) | 0.01799 (10) | 0.02318 (8) | 0.00971 (9) | −0.00137 (8) | 0.00247 (7) |
O(6) | 0.02499 (10) | 0.02074 (10) | 0.00991 (5) | −0.00060 (8) | −0.00036 (6) | −0.00229 (6) |
O(7) | 0.01100 (9) | 0.03253 (14) | 0.03100 (10) | −0.00265 (9) | 0.00399 (8) | −0.00528 (9) |
O(8) | 0.03028 (13) | 0.01035 (10) | 0.03115 (10) | 0.00293 (9) | 0.00469 (9) | 0.00317 (7) |
O(9) | 0.02950 (12) | 0.04315 (15) | 0.01221 (7) | 0.01084 (10) | −0.00626 (7) | −0.00328 (8) |
O(10) | 0.01366 (9) | 0.02370 (11) | 0.02682 (9) | −0.00517 (8) | 0.00060 (7) | −0.00734 (8) |
O(11) | 0.02059 (10) | 0.01531 (10) | 0.02684 (9) | 0.00766 (8) | −0.00130 (8) | −0.00313 (7) |
O(12) | 0.03157 (13) | 0.04343 (15) | 0.01176 (7) | −0.00639 (11) | 0.00231 (7) | 0.00693 (8) |
C(1) | 0.00959 (9) | 0.01146 (9) | 0.01015 (6) | 0.00080 (7) | −0.00015 (6) | 0.00129 (6) |
C(2) | 0.01490 (11) | 0.01315 (11) | 0.01856 (8) | 0.00473 (9) | −0.00096 (8) | −0.00145 (7) |
C(3) | 0.01693 (13) | 0.01799 (14) | 0.03079 (12) | 0.00823 (10) | 0.00105 (10) | 0.00267 (10) |
C(4) | 0.01168 (11) | 0.02718 (16) | 0.02926 (12) | 0.00496 (10) | 0.00024 (9) | 0.01273 (11) |
C(5) | 0.01245 (11) | 0.03333 (17) | 0.01882 (9) | 0.00068 (11) | −0.00421 (8) | 0.00794 (10) |
C(6) | 0.01270 (10) | 0.02283 (13) | 0.01233 (7) | 0.00016 (9) | −0.00266 (7) | 0.00050 (7) |
C(7) | 0.01006 (9) | 0.00902 (9) | 0.00892 (6) | 0.00090 (7) | −0.00015 (6) | 0.00014 (5) |
C(8) | 0.01008 (9) | 0.00855 (9) | 0.00778 (6) | 0.00037 (7) | 0.00048 (6) | −0.00016 (5) |
C(9) | 0.00923 (8) | 0.00851 (9) | 0.00783 (6) | 0.00046 (6) | 0.00045 (6) | −0.00018 (5) |
C(10) | 0.01031 (9) | 0.00787 (9) | 0.00927 (6) | 0.00116 (7) | 0.00004 (6) | 0.00009 (5) |
C(11) | 0.01227 (9) | 0.00880 (9) | 0.01001 (6) | 0.00183 (7) | −0.00053 (6) | −0.00003 (6) |
C(12) | 0.01320 (11) | 0.01327 (11) | 0.01848 (8) | 0.00437 (8) | −0.00249 (8) | −0.00168 (7) |
C(13) | 0.02061 (13) | 0.01571 (12) | 0.02197 (10) | 0.00926 (10) | −0.00363 (9) | −0.00207 (8) |
C(14) | 0.03014 (15) | 0.01126 (11) | 0.01840 (9) | 0.00817 (10) | −0.00309 (9) | −0.00095 (7) |
C(15) | 0.02685 (15) | 0.00895 (11) | 0.02206 (9) | 0.00117 (10) | −0.00230 (10) | 0.00020 (8) |
C(16) | 0.01684 (12) | 0.00925 (10) | 0.01983 (9) | −0.00033 (8) | −0.00150 (8) | 0.00084 (7) |
C(17) | 0.01613 (11) | 0.00977 (10) | 0.01520 (7) | −0.00184 (8) | 0.00318 (7) | −0.00102 (6) |
C(18) | 0.01185 (10) | 0.01513 (11) | 0.01529 (7) | 0.00242 (8) | 0.00062 (7) | 0.00055 (7) |
C(19) | 0.01795 (11) | 0.01389 (11) | 0.01027 (7) | −0.00088 (8) | 0.00293 (7) | 0.00086 (6) |
C(20) | 0.01699 (12) | 0.01176 (11) | 0.01577 (8) | −0.00399 (9) | 0.00417 (8) | −0.00227 (7) |
C(21) | 0.01802 (12) | 0.01013 (10) | 0.01403 (7) | 0.00274 (8) | 0.00017 (7) | −0.00003 (6) |
C(22) | 0.01614 (10) | 0.01238 (10) | 0.00961 (7) | −0.00054 (8) | 0.00049 (7) | −0.00155 (6) |
C(23) | 0.00974 (10) | 0.01704 (12) | 0.01814 (8) | −0.00116 (8) | 0.00072 (8) | −0.00342 (7) |
C(24) | 0.01632 (11) | 0.00924 (10) | 0.01696 (8) | 0.00003 (8) | 0.00112 (8) | −0.00035 (7) |
C(25) | 0.01611 (11) | 0.01974 (12) | 0.01154 (7) | 0.00339 (9) | −0.00303 (7) | −0.00204 (7) |
C(26) | 0.01013 (10) | 0.01578 (11) | 0.01584 (8) | −0.00127 (8) | 0.00130 (7) | −0.00237 (7) |
C(27) | 0.01231 (10) | 0.01297 (11) | 0.01614 (8) | 0.00331 (8) | 0.00111 (7) | −0.00221 (7) |
C(28) | 0.01721 (11) | 0.02211 (13) | 0.01046 (7) | −0.00214 (9) | 0.00296 (7) | 0.00182 (7) |
H(2) | 0.029052 | 0.034289 | 0.027896 | 0.000548 | −0.004459 | −0.007822 |
H(3) | 0.037537 | 0.030652 | 0.066625 | 0.013725 | 0.005604 | −0.010703 |
H(4) | 0.033895 | 0.054726 | 0.072231 | 0.02353 | −0.01397 | 0.014871 |
H(5) | 0.035889 | 0.072697 | 0.031181 | 0.00298 | −0.018438 | 0.004179 |
H(6) | 0.030815 | 0.039191 | 0.028238 | 0.000662 | −0.000035 | −0.011385 |
H(12) | 0.028117 | 0.027909 | 0.039099 | −0.004606 | −0.002439 | −0.005852 |
H(13) | 0.02886 | 0.042788 | 0.047642 | 0.016977 | −0.013089 | −0.00678 |
H(14) | 0.059335 | 0.018 | 0.049831 | 0.016754 | −0.009358 | 0.004067 |
H(15) | 0.046544 | 0.021145 | 0.045092 | −0.010199 | 0.002846 | 0.003046 |
H(16) | 0.021331 | 0.033116 | 0.036477 | 0.002659 | 0.001037 | −0.000823 |
Geometric parameters (Å, º) top
CO(1)—C(7) | 1.9832 (2) | O(11)—C(27) | 1.1405 (3) |
CO(1)—C(8) | 1.9735 (2) | O(12)—C(28) | 1.1345 (3) |
CO(1)—C(17) | 1.8011 (3) | C(1)—C(2) | 1.4030 (4) |
CO(1)—C(18) | 1.8409 (3) | C(1)—C(6) | 1.3994 (3) |
CO(1)—C(19) | 1.8210 (2) | C(1)—C(7) | 1.4574 (3) |
CO(2)—C(7) | 1.9500 (2) | C(2)—C(3) | 1.3913 (4) |
CO(2)—C(8) | 1.9863 (2) | C(2)—H(2) | 1.0830 (2) |
CO(2)—C(20) | 1.8033 (3) | C(3)—C(4) | 1.3981 (4) |
CO(2)—C(21) | 1.8374 (3) | C(3)—H(3) | 1.0830 (3) |
CO(2)—C(22) | 1.8165 (2) | C(4)—C(5) | 1.3955 (5) |
CO(3)—C(9) | 1.9795 (2) | C(4)—H(4) | 1.0830 (3) |
CO(3)—C(10) | 1.9652 (2) | C(5)—C(6) | 1.3930 (4) |
CO(3)—C(23) | 1.8027 (3) | C(5)—H(5) | 1.0830 (2) |
CO(3)—C(24) | 1.8250 (3) | C(6)—H(6) | 1.0830 (3) |
CO(3)—C(25) | 1.8280 (2) | C(7)—C(8) | 1.3570 (2) |
CO(4)—C(9) | 1.9801 (2) | C(8)—C(9) | 1.4277 (3) |
CO(4)—C(10) | 1.9665 (2) | C(9)—C(10) | 1.3604 (3) |
CO(4)—C(26) | 1.8045 (3) | C(10)—C(11) | 1.4628 (3) |
CO(4)—C(27) | 1.8226 (3) | C(11)—C(12) | 1.3991 (3) |
CO(4)—C(28) | 1.8278 (2) | C(11)—C(16) | 1.4046 (4) |
O(1)—C(17) | 1.1367 (3) | C(12)—C(13) | 1.3947 (4) |
O(2)—C(18) | 1.1338 (3) | C(12)—H(12) | 1.0830 (3) |
O(3)—C(19) | 1.1393 (3) | C(13)—C(14) | 1.3937 (5) |
O(4)—C(20) | 1.1394 (4) | C(13)—H(13) | 1.0830 (3) |
O(5)—C(21) | 1.1339 (3) | C(14)—C(15) | 1.3940 (4) |
O(6)—C(22) | 1.1406 (3) | C(14)—H(14) | 1.0830 (3) |
O(7)—C(23) | 1.1403 (4) | C(15)—C(16) | 1.3949 (4) |
O(8)—C(24) | 1.1383 (3) | C(15)—H(15) | 1.0830 (3) |
O(9)—C(25) | 1.1372 (3) | C(16)—H(16) | 1.0830 (3) |
O(10)—C(26) | 1.1369 (3) | ||
C(7)—CO(1)—C(8) | 40.115 (8) | C(1)—C(6)—H(6) | 120.04 (2) |
C(7)—CO(1)—C(17) | 101.261 (11) | C(5)—C(6)—H(6) | 119.72 (2) |
C(7)—CO(1)—C(18) | 141.542 (10) | CO(1)—C(7)—CO(2) | 77.350 (9) |
C(7)—CO(1)—C(19) | 103.428 (10) | CO(1)—C(7)—C(1) | 133.825 (17) |
C(8)—CO(1)—C(17) | 98.398 (10) | CO(1)—C(7)—C(8) | 69.561 (14) |
C(8)—CO(1)—C(18) | 105.247 (10) | CO(2)—C(7)—C(1) | 136.257 (16) |
C(8)—CO(1)—C(19) | 141.721 (10) | CO(2)—C(7)—C(8) | 71.280 (13) |
C(17)—CO(1)—C(18) | 100.201 (12) | C(1)—C(7)—C(8) | 140.32 (2) |
C(17)—CO(1)—C(19) | 101.205 (11) | CO(1)—C(8)—CO(2) | 76.737 (8) |
C(18)—CO(1)—C(19) | 103.200 (11) | CO(1)—C(8)—C(7) | 70.324 (14) |
C(7)—CO(2)—C(8) | 40.320 (8) | CO(1)—C(8)—C(9) | 134.279 (16) |
C(7)—CO(2)—C(20) | 100.256 (11) | CO(2)—C(8)—C(7) | 68.400 (13) |
C(7)—CO(2)—C(21) | 143.350 (9) | CO(2)—C(8)—C(9) | 133.658 (17) |
C(7)—CO(2)—C(22) | 105.119 (10) | C(7)—C(8)—C(9) | 144.36 (2) |
C(8)—CO(2)—C(20) | 102.143 (10) | CO(3)—C(9)—CO(4) | 76.772 (7) |
C(8)—CO(2)—C(21) | 105.202 (9) | CO(3)—C(9)—C(8) | 136.252 (17) |
C(8)—CO(2)—C(22) | 141.867 (10) | CO(3)—C(9)—C(10) | 69.265 (12) |
C(20)—CO(2)—C(21) | 99.660 (12) | CO(4)—C(9)—C(8) | 137.700 (16) |
C(20)—CO(2)—C(22) | 99.699 (11) | CO(4)—C(9)—C(10) | 69.298 (13) |
C(21)—CO(2)—C(22) | 101.432 (11) | C(8)—C(9)—C(10) | 137.97 (2) |
C(9)—CO(3)—C(10) | 40.346 (8) | CO(3)—C(10)—CO(4) | 77.417 (8) |
C(9)—CO(3)—C(23) | 102.634 (10) | CO(3)—C(10)—C(9) | 70.389 (13) |
C(9)—CO(3)—C(24) | 104.621 (9) | CO(3)—C(10)—C(11) | 138.612 (16) |
C(9)—CO(3)—C(25) | 141.601 (11) | CO(4)—C(10)—C(9) | 70.376 (14) |
C(10)—CO(3)—C(23) | 103.948 (11) | CO(4)—C(10)—C(11) | 135.151 (18) |
C(10)—CO(3)—C(24) | 141.636 (9) | C(9)—C(10)—C(11) | 136.140 (19) |
C(10)—CO(3)—C(25) | 103.559 (11) | C(10)—C(11)—C(12) | 121.09 (2) |
C(23)—CO(3)—C(24) | 98.497 (12) | C(10)—C(11)—C(16) | 120.11 (2) |
C(23)—CO(3)—C(25) | 98.764 (11) | C(12)—C(11)—C(16) | 118.66 (2) |
C(24)—CO(3)—C(25) | 103.258 (11) | C(11)—C(12)—C(13) | 120.66 (3) |
C(9)—CO(4)—C(10) | 40.326 (8) | C(11)—C(12)—H(12) | 119.71 (2) |
C(9)—CO(4)—C(26) | 101.686 (10) | C(13)—C(12)—H(12) | 119.63 (2) |
C(9)—CO(4)—C(27) | 108.269 (10) | C(12)—C(13)—C(14) | 120.44 (3) |
C(9)—CO(4)—C(28) | 137.796 (11) | C(12)—C(13)—H(13) | 119.83 (3) |
C(10)—CO(4)—C(26) | 104.443 (11) | C(14)—C(13)—H(13) | 119.72 (3) |
C(10)—CO(4)—C(27) | 144.046 (11) | C(13)—C(14)—C(15) | 119.26 (3) |
C(10)—CO(4)—C(28) | 98.863 (11) | C(13)—C(14)—H(14) | 120.25 (3) |
C(26)—CO(4)—C(27) | 98.555 (11) | C(15)—C(14)—H(14) | 120.49 (3) |
C(26)—CO(4)—C(28) | 99.003 (12) | C(14)—C(15)—C(16) | 120.56 (3) |
C(27)—CO(4)—C(28) | 104.447 (12) | C(14)—C(15)—H(15) | 119.59 (3) |
C(2)—C(1)—C(6) | 119.18 (2) | C(16)—C(15)—H(15) | 119.85 (3) |
C(2)—C(1)—C(7) | 119.418 (18) | C(11)—C(16)—C(15) | 120.40 (3) |
C(6)—C(1)—C(7) | 121.40 (2) | C(11)—C(16)—H(16) | 119.82 (2) |
C(1)—C(2)—C(3) | 120.64 (2) | C(15)—C(16)—H(16) | 119.78 (3) |
C(1)—C(2)—H(2) | 119.74 (2) | CO(1)—C(17)—O(1) | 177.74 (2) |
C(3)—C(2)—H(2) | 119.62 (3) | CO(1)—C(18)—O(2) | 177.78 (3) |
C(2)—C(3)—C(4) | 119.78 (3) | CO(1)—C(19)—O(3) | 179.08 (2) |
C(2)—C(3)—H(3) | 120.21 (3) | CO(2)—C(20)—O(4) | 179.59 (2) |
C(4)—C(3)—H(3) | 120.00 (3) | CO(2)—C(21)—O(5) | 177.17 (2) |
C(3)—C(4)—C(5) | 119.91 (2) | CO(2)—C(22)—O(6) | 177.83 (2) |
C(3)—C(4)—H(4) | 119.98 (3) | CO(3)—C(23)—O(7) | 178.22 (3) |
C(5)—C(4)—H(4) | 120.10 (3) | CO(3)—C(24)—O(8) | 177.99 (3) |
C(4)—C(5)—C(6) | 120.24 (2) | CO(3)—C(25)—O(9) | 179.51 (3) |
C(4)—C(5)—H(5) | 119.58 (3) | CO(4)—C(26)—O(10) | 178.09 (2) |
C(6)—C(5)—H(5) | 120.18 (3) | CO(4)—C(27)—O(11) | 177.42 (2) |
C(1)—C(6)—C(5) | 120.24 (3) | CO(4)—C(28)—O(12) | 176.77 (3) |