Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804021063/ob6415sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804021063/ob6415Isup2.hkl |
CCDC reference: 252765
Key indicators
- Single-crystal X-ray study
- T = 110 K
- Mean (C-C) = 0.003 Å
- R factor = 0.018
- wR factor = 0.042
- Data-to-parameter ratio = 26.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.33 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 - C1 .. 5.97 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O2 - C2 .. 6.92 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O3 - C3 .. 6.67 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O5 - C5 .. 5.57 su PLAT230_ALERT_2_C Hirshfeld Test Diff for O6 - C6 .. 5.06 su PLAT411_ALERT_2_C Short Inter H...H Contact H41B .. H41B .. 2.14 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H27B .. N1 .. 2.69 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H25A .. N3 .. 2.64 Ang.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: APEX2 (Bruker, 2003); cell refinement: APEX2; data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.
(C8H20N)3[W2(C6H6NO)3(CO)6]·3C2H3N | Z = 2 |
Mr = 1374.03 | F(000) = 1388 |
Triclinic, P1 | Dx = 1.538 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 12.6005 (2) Å | Cell parameters from 7145 reflections |
b = 14.0970 (2) Å | θ = 2.6–30.5° |
c = 18.3091 (3) Å | µ = 3.93 mm−1 |
α = 83.206 (1)° | T = 110 K |
β = 75.675 (1)° | Prism, orange |
γ = 70.433 (1)° | 0.19 × 0.13 × 0.11 mm |
V = 2966.90 (8) Å3 |
Bruker SMART CCD area-detector diffractometer | 17950 independent reflections |
Radiation source: fine-focus sealed tube | 15425 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.020 |
φ and ω scans | θmax = 30.6°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −18→18 |
Tmin = 0.506, Tmax = 0.646 | k = −20→12 |
41376 measured reflections | l = −25→26 |
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)] = 0.018 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.042 | H-atom parameters constrained |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0198P)2] where P = (Fo2 + 2Fc2)/3 |
17950 reflections | (Δ/σ)max = 0.007 |
682 parameters | Δρmax = 1.01 e Å−3 |
5 restraints | Δρmin = −0.56 e Å−3 |
Experimental. 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 > 2sigma(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. |
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 | ||
C1 | 0.40972 (14) | 0.24109 (13) | 0.27844 (9) | 0.0158 (3) | |
C2 | 0.50046 (14) | 0.14748 (12) | 0.15657 (9) | 0.0157 (3) | |
C3 | 0.47723 (14) | 0.05083 (12) | 0.29329 (9) | 0.0154 (3) | |
C4 | 0.92178 (14) | 0.04873 (12) | 0.30868 (9) | 0.0147 (3) | |
C5 | 0.93909 (14) | 0.14183 (12) | 0.17047 (9) | 0.0147 (3) | |
C6 | 0.86197 (13) | 0.24105 (12) | 0.29114 (9) | 0.0148 (3) | |
C7 | 0.78833 (14) | 0.00404 (12) | 0.14212 (9) | 0.0162 (3) | |
H7A | 0.8108 | 0.0576 | 0.1083 | 0.019* | |
H7B | 0.7286 | −0.0111 | 0.1235 | 0.019* | |
C8 | 0.89271 (14) | −0.08946 (13) | 0.13767 (10) | 0.0173 (3) | |
C9 | 0.93339 (15) | −0.13652 (13) | 0.20104 (11) | 0.0208 (4) | |
H9 | 0.8995 | −0.1076 | 0.2490 | 0.025* | |
C10 | 1.02470 (16) | −0.22684 (14) | 0.19311 (12) | 0.0283 (4) | |
H10 | 1.0506 | −0.2584 | 0.2371 | 0.034* | |
C11 | 1.03982 (17) | −0.22424 (16) | 0.06715 (12) | 0.0332 (5) | |
H11 | 1.0770 | −0.2536 | 0.0196 | 0.040* | |
C12 | 0.94934 (16) | −0.13474 (14) | 0.06900 (11) | 0.0252 (4) | |
H12 | 0.9262 | −0.1046 | 0.0238 | 0.030* | |
C13 | 0.62499 (14) | 0.11740 (13) | 0.40658 (9) | 0.0156 (3) | |
H13A | 0.6920 | 0.0607 | 0.4170 | 0.019* | |
H13B | 0.5577 | 0.0927 | 0.4167 | 0.019* | |
C14 | 0.59949 (13) | 0.20126 (12) | 0.45947 (9) | 0.0139 (3) | |
C15 | 0.56624 (14) | 0.18650 (13) | 0.53756 (9) | 0.0169 (3) | |
H15 | 0.5590 | 0.1235 | 0.5587 | 0.020* | |
C16 | 0.54400 (14) | 0.26526 (14) | 0.58355 (9) | 0.0201 (3) | |
H16 | 0.5209 | 0.2540 | 0.6364 | 0.024* | |
C17 | 0.58515 (15) | 0.36885 (13) | 0.48390 (10) | 0.0204 (3) | |
H17 | 0.5927 | 0.4324 | 0.4646 | 0.024* | |
C18 | 0.60840 (14) | 0.29539 (12) | 0.43269 (9) | 0.0163 (3) | |
H18 | 0.6301 | 0.3093 | 0.3801 | 0.020* | |
C19 | 0.67902 (14) | 0.29002 (12) | 0.13525 (9) | 0.0162 (3) | |
H19A | 0.6479 | 0.2613 | 0.1017 | 0.019* | |
H19B | 0.7616 | 0.2801 | 0.1120 | 0.019* | |
C20 | 0.61533 (13) | 0.40125 (12) | 0.14063 (9) | 0.0150 (3) | |
C21 | 0.55707 (16) | 0.44479 (13) | 0.20924 (10) | 0.0224 (4) | |
H21 | 0.5560 | 0.4049 | 0.2549 | 0.027* | |
C22 | 0.50001 (18) | 0.54830 (15) | 0.21013 (12) | 0.0302 (4) | |
H22 | 0.4602 | 0.5770 | 0.2576 | 0.036* | |
C23 | 0.55355 (16) | 0.56628 (14) | 0.08312 (12) | 0.0283 (4) | |
H23 | 0.5530 | 0.6081 | 0.0384 | 0.034* | |
C24 | 0.61218 (15) | 0.46470 (14) | 0.07594 (10) | 0.0220 (4) | |
H24 | 0.6500 | 0.4381 | 0.0275 | 0.026* | |
C25 | 0.35001 (16) | 0.84101 (13) | 0.23054 (10) | 0.0191 (3) | |
H25A | 0.4218 | 0.7848 | 0.2139 | 0.023* | |
H25B | 0.3669 | 0.8829 | 0.2631 | 0.023* | |
C26 | 0.25902 (17) | 0.79749 (15) | 0.27735 (11) | 0.0272 (4) | |
H26A | 0.1869 | 0.8522 | 0.2936 | 0.041* | |
H26B | 0.2855 | 0.7605 | 0.3217 | 0.041* | |
H26C | 0.2457 | 0.7515 | 0.2470 | 0.041* | |
C27 | 0.30221 (16) | 0.83809 (13) | 0.10817 (10) | 0.0215 (4) | |
H27A | 0.3733 | 0.7795 | 0.0969 | 0.026* | |
H27B | 0.2383 | 0.8120 | 0.1344 | 0.026* | |
C28 | 0.27605 (18) | 0.88983 (16) | 0.03426 (11) | 0.0291 (4) | |
H28A | 0.2037 | 0.9460 | 0.0444 | 0.044* | |
H28B | 0.2684 | 0.8415 | 0.0032 | 0.044* | |
H28C | 0.3391 | 0.9154 | 0.0074 | 0.044* | |
C29 | 0.41404 (15) | 0.94922 (13) | 0.12527 (10) | 0.0201 (3) | |
H29A | 0.4298 | 0.9814 | 0.1649 | 0.024* | |
H29B | 0.3861 | 1.0028 | 0.0880 | 0.024* | |
C30 | 0.52698 (16) | 0.87488 (16) | 0.08602 (11) | 0.0292 (4) | |
H30A | 0.5503 | 0.8165 | 0.1201 | 0.044* | |
H30B | 0.5870 | 0.9076 | 0.0724 | 0.044* | |
H30C | 0.5164 | 0.8527 | 0.0403 | 0.044* | |
C31 | 0.20616 (14) | 0.99073 (13) | 0.18189 (10) | 0.0193 (3) | |
H31A | 0.1895 | 1.0299 | 0.1352 | 0.023* | |
H31B | 0.1428 | 0.9620 | 0.2033 | 0.023* | |
C32 | 0.20592 (16) | 1.06199 (13) | 0.23774 (10) | 0.0224 (4) | |
H32A | 0.2239 | 1.0240 | 0.2839 | 0.034* | |
H32B | 0.1295 | 1.1129 | 0.2498 | 0.034* | |
H32C | 0.2642 | 1.0952 | 0.2156 | 0.034* | |
C33 | −0.02647 (13) | 0.20792 (13) | 0.53084 (9) | 0.0169 (3) | |
H33A | −0.0204 | 0.1428 | 0.5593 | 0.020* | |
H33B | −0.0419 | 0.2596 | 0.5677 | 0.020* | |
C34 | −0.12870 (15) | 0.23488 (14) | 0.49397 (11) | 0.0235 (4) | |
H34A | −0.1413 | 0.3027 | 0.4704 | 0.035* | |
H34B | −0.1979 | 0.2331 | 0.5323 | 0.035* | |
H34C | −0.1129 | 0.1863 | 0.4554 | 0.035* | |
C35 | 0.12568 (15) | 0.11262 (13) | 0.42475 (9) | 0.0184 (3) | |
H35A | 0.0630 | 0.1216 | 0.3983 | 0.022* | |
H35B | 0.1947 | 0.1165 | 0.3860 | 0.022* | |
C36 | 0.15328 (16) | 0.00887 (13) | 0.46182 (11) | 0.0241 (4) | |
H36A | 0.2269 | −0.0080 | 0.4772 | 0.036* | |
H36B | 0.1592 | −0.0402 | 0.4261 | 0.036* | |
H36C | 0.0918 | 0.0072 | 0.5063 | 0.036* | |
C37 | 0.08217 (15) | 0.29325 (13) | 0.42537 (10) | 0.0202 (3) | |
H37A | 0.1593 | 0.2854 | 0.3921 | 0.024* | |
H37B | 0.0282 | 0.2982 | 0.3928 | 0.024* | |
C38 | 0.04279 (18) | 0.39050 (14) | 0.46621 (12) | 0.0281 (4) | |
H38A | −0.0350 | 0.4007 | 0.4977 | 0.042* | |
H38B | 0.0417 | 0.4469 | 0.4293 | 0.042* | |
H38C | 0.0961 | 0.3869 | 0.4981 | 0.042* | |
C39 | 0.17516 (14) | 0.18393 (14) | 0.52599 (10) | 0.0197 (3) | |
H39A | 0.1741 | 0.1238 | 0.5598 | 0.024* | |
H39B | 0.1494 | 0.2427 | 0.5581 | 0.024* | |
C40 | 0.29871 (15) | 0.17007 (16) | 0.48300 (11) | 0.0281 (4) | |
H40A | 0.3256 | 0.1117 | 0.4511 | 0.042* | |
H40B | 0.3484 | 0.1590 | 0.5188 | 0.042* | |
H40C | 0.3018 | 0.2306 | 0.4513 | 0.042* | |
C41 | 0.01682 (15) | 0.46120 (15) | 0.09930 (10) | 0.0223 (4) | |
H41A | −0.0154 | 0.5321 | 0.1145 | 0.027* | |
H41B | 0.0434 | 0.4619 | 0.0437 | 0.027* | |
C42 | −0.07915 (16) | 0.41446 (16) | 0.12078 (12) | 0.0280 (4) | |
H42A | −0.0504 | 0.3459 | 0.1024 | 0.042* | |
H42B | −0.1436 | 0.4550 | 0.0980 | 0.042* | |
H42C | −0.1057 | 0.4122 | 0.1758 | 0.042* | |
C43 | 0.20569 (15) | 0.46710 (14) | 0.10233 (10) | 0.0200 (3) | |
H43A | 0.2273 | 0.4629 | 0.0467 | 0.024* | |
H43B | 0.1661 | 0.5389 | 0.1140 | 0.024* | |
C44 | 0.31528 (16) | 0.43120 (16) | 0.13195 (12) | 0.0295 (4) | |
H44A | 0.2954 | 0.4358 | 0.1869 | 0.044* | |
H44B | 0.3638 | 0.4735 | 0.1095 | 0.044* | |
H44C | 0.3575 | 0.3611 | 0.1186 | 0.044* | |
C45 | 0.08554 (16) | 0.41106 (16) | 0.21902 (10) | 0.0274 (4) | |
H45A | 0.0312 | 0.3720 | 0.2371 | 0.033* | |
H45B | 0.1551 | 0.3768 | 0.2396 | 0.033* | |
C46 | 0.0294 (2) | 0.5154 (2) | 0.25001 (12) | 0.0440 (6) | |
H46A | 0.0834 | 0.5542 | 0.2338 | 0.066* | |
H46B | 0.0093 | 0.5101 | 0.3052 | 0.066* | |
H46C | −0.0407 | 0.5496 | 0.2310 | 0.066* | |
C47 | 0.17266 (17) | 0.29930 (14) | 0.11418 (13) | 0.0320 (5) | |
H47A | 0.2414 | 0.2692 | 0.1363 | 0.038* | |
H47B | 0.1158 | 0.2644 | 0.1386 | 0.038* | |
C48 | 0.2081 (2) | 0.2790 (2) | 0.03131 (16) | 0.0533 (7) | |
H48A | 0.1402 | 0.3056 | 0.0090 | 0.080* | |
H48B | 0.2415 | 0.2062 | 0.0246 | 0.080* | |
H48C | 0.2656 | 0.3120 | 0.0064 | 0.080* | |
C49 | 0.25601 (17) | 0.42649 (16) | 0.63046 (11) | 0.0288 (4) | |
C50 | 0.29743 (18) | 0.47579 (15) | 0.67797 (11) | 0.0287 (4) | |
H50A | 0.3806 | 0.4634 | 0.6593 | 0.043* | |
H50B | 0.2825 | 0.4487 | 0.7300 | 0.043* | |
H50C | 0.2570 | 0.5485 | 0.6767 | 0.043* | |
C51 | 0.24848 (18) | 0.53415 (16) | 0.37285 (11) | 0.0289 (4) | |
C52 | 0.34246 (19) | 0.46090 (16) | 0.40172 (12) | 0.0339 (5) | |
H52A | 0.4011 | 0.4919 | 0.4025 | 0.051* | |
H52B | 0.3772 | 0.4030 | 0.3691 | 0.051* | |
H52C | 0.3126 | 0.4383 | 0.4530 | 0.051* | |
C53 | 0.7351 (2) | 0.74768 (18) | 0.21040 (16) | 0.0419 (6) | |
C54 | 0.6767 (2) | 0.82389 (19) | 0.26589 (17) | 0.0580 (8) | |
H54A | 0.5931 | 0.8377 | 0.2747 | 0.087* | |
H54B | 0.6955 | 0.8858 | 0.2474 | 0.087* | |
H54C | 0.7019 | 0.7999 | 0.3132 | 0.087* | |
N1 | 1.07830 (14) | −0.27200 (13) | 0.12758 (11) | 0.0342 (4) | |
N2 | 0.55268 (13) | 0.35592 (12) | 0.55891 (8) | 0.0219 (3) | |
N3 | 0.49748 (15) | 0.60980 (12) | 0.14878 (10) | 0.0312 (4) | |
N4 | 0.31836 (12) | 0.90465 (10) | 0.16125 (8) | 0.0155 (3) | |
N5 | 0.08908 (11) | 0.19957 (11) | 0.47682 (8) | 0.0152 (3) | |
N6 | 0.12056 (12) | 0.40940 (11) | 0.13345 (8) | 0.0170 (3) | |
N7 | 0.22483 (17) | 0.38676 (17) | 0.59351 (12) | 0.0461 (5) | |
N8 | 0.17488 (17) | 0.59296 (15) | 0.35070 (11) | 0.0398 (4) | |
N9 | 0.7812 (2) | 0.68626 (17) | 0.16752 (15) | 0.0538 (6) | |
O1 | 0.31481 (10) | 0.29822 (10) | 0.29794 (7) | 0.0238 (3) | |
O2 | 0.46010 (11) | 0.15579 (10) | 0.10291 (7) | 0.0234 (3) | |
O3 | 0.42292 (11) | −0.00289 (9) | 0.32576 (7) | 0.0213 (3) | |
O4 | 0.98929 (11) | −0.00803 (10) | 0.34233 (7) | 0.0222 (3) | |
O5 | 1.01395 (10) | 0.14616 (9) | 0.11705 (7) | 0.0208 (3) | |
O6 | 0.89876 (11) | 0.29934 (10) | 0.31143 (7) | 0.0224 (3) | |
O7 | 0.74032 (9) | 0.04028 (8) | 0.21508 (6) | 0.0133 (2) | |
O8 | 0.64883 (9) | 0.14822 (9) | 0.33081 (6) | 0.0134 (2) | |
O9 | 0.67050 (9) | 0.23783 (8) | 0.20478 (6) | 0.0138 (2) | |
W1 | 0.558679 (5) | 0.143507 (4) | 0.245447 (3) | 0.01109 (2) | |
W2 | 0.813217 (5) | 0.143043 (4) | 0.255652 (3) | 0.01097 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0180 (8) | 0.0175 (8) | 0.0138 (7) | −0.0086 (6) | −0.0045 (6) | 0.0030 (6) |
C2 | 0.0140 (7) | 0.0142 (8) | 0.0181 (8) | −0.0055 (6) | −0.0012 (6) | 0.0004 (6) |
C3 | 0.0146 (7) | 0.0164 (8) | 0.0147 (7) | −0.0025 (6) | −0.0054 (6) | −0.0010 (6) |
C4 | 0.0152 (7) | 0.0164 (8) | 0.0131 (7) | −0.0072 (6) | −0.0009 (6) | −0.0009 (6) |
C5 | 0.0139 (7) | 0.0137 (8) | 0.0165 (8) | −0.0019 (6) | −0.0067 (6) | −0.0004 (6) |
C6 | 0.0127 (7) | 0.0166 (8) | 0.0139 (7) | −0.0050 (6) | −0.0021 (6) | 0.0028 (6) |
C7 | 0.0179 (8) | 0.0155 (8) | 0.0148 (7) | −0.0032 (6) | −0.0049 (6) | −0.0024 (6) |
C8 | 0.0163 (8) | 0.0149 (8) | 0.0213 (8) | −0.0061 (6) | −0.0021 (6) | −0.0042 (6) |
C9 | 0.0193 (8) | 0.0171 (8) | 0.0274 (9) | −0.0040 (7) | −0.0085 (7) | −0.0047 (7) |
C10 | 0.0233 (9) | 0.0211 (10) | 0.0419 (12) | −0.0022 (7) | −0.0152 (8) | −0.0048 (8) |
C11 | 0.0275 (10) | 0.0296 (11) | 0.0370 (12) | −0.0047 (8) | 0.0042 (9) | −0.0176 (9) |
C12 | 0.0254 (9) | 0.0234 (10) | 0.0233 (9) | −0.0053 (8) | 0.0007 (7) | −0.0074 (8) |
C13 | 0.0188 (8) | 0.0171 (8) | 0.0117 (7) | −0.0074 (6) | −0.0036 (6) | 0.0013 (6) |
C14 | 0.0094 (7) | 0.0173 (8) | 0.0135 (7) | −0.0022 (6) | −0.0032 (5) | 0.0000 (6) |
C15 | 0.0156 (8) | 0.0191 (8) | 0.0152 (8) | −0.0056 (6) | −0.0033 (6) | 0.0023 (6) |
C16 | 0.0181 (8) | 0.0286 (10) | 0.0132 (8) | −0.0079 (7) | −0.0013 (6) | −0.0021 (7) |
C17 | 0.0205 (8) | 0.0178 (9) | 0.0218 (9) | −0.0064 (7) | −0.0019 (7) | −0.0022 (7) |
C18 | 0.0161 (8) | 0.0168 (8) | 0.0136 (7) | −0.0040 (6) | −0.0016 (6) | 0.0006 (6) |
C19 | 0.0162 (8) | 0.0137 (8) | 0.0159 (8) | −0.0025 (6) | −0.0025 (6) | 0.0013 (6) |
C20 | 0.0132 (7) | 0.0131 (8) | 0.0199 (8) | −0.0057 (6) | −0.0050 (6) | 0.0016 (6) |
C21 | 0.0270 (9) | 0.0168 (9) | 0.0211 (9) | −0.0035 (7) | −0.0067 (7) | 0.0001 (7) |
C22 | 0.0349 (11) | 0.0210 (10) | 0.0297 (10) | −0.0020 (8) | −0.0062 (8) | −0.0046 (8) |
C23 | 0.0260 (10) | 0.0192 (9) | 0.0349 (11) | −0.0056 (8) | −0.0069 (8) | 0.0126 (8) |
C24 | 0.0195 (8) | 0.0201 (9) | 0.0234 (9) | −0.0063 (7) | −0.0027 (7) | 0.0057 (7) |
C25 | 0.0229 (8) | 0.0178 (8) | 0.0173 (8) | −0.0044 (7) | −0.0093 (7) | 0.0012 (6) |
C26 | 0.0321 (10) | 0.0279 (10) | 0.0233 (9) | −0.0130 (8) | −0.0086 (8) | 0.0084 (8) |
C27 | 0.0268 (9) | 0.0191 (9) | 0.0204 (9) | −0.0053 (7) | −0.0095 (7) | −0.0047 (7) |
C28 | 0.0330 (11) | 0.0338 (11) | 0.0197 (9) | −0.0042 (9) | −0.0115 (8) | −0.0050 (8) |
C29 | 0.0196 (8) | 0.0193 (9) | 0.0213 (8) | −0.0074 (7) | −0.0029 (7) | 0.0004 (7) |
C30 | 0.0188 (9) | 0.0395 (12) | 0.0244 (10) | −0.0044 (8) | −0.0008 (7) | −0.0052 (9) |
C31 | 0.0160 (8) | 0.0183 (9) | 0.0204 (8) | −0.0004 (6) | −0.0047 (6) | −0.0023 (7) |
C32 | 0.0223 (9) | 0.0194 (9) | 0.0225 (9) | −0.0012 (7) | −0.0050 (7) | −0.0055 (7) |
C33 | 0.0129 (7) | 0.0192 (8) | 0.0160 (8) | −0.0044 (6) | −0.0003 (6) | 0.0009 (6) |
C34 | 0.0155 (8) | 0.0262 (10) | 0.0269 (9) | −0.0072 (7) | −0.0036 (7) | 0.0053 (8) |
C35 | 0.0177 (8) | 0.0228 (9) | 0.0153 (8) | −0.0060 (7) | −0.0034 (6) | −0.0051 (7) |
C36 | 0.0246 (9) | 0.0196 (9) | 0.0277 (10) | −0.0021 (7) | −0.0093 (7) | −0.0062 (7) |
C37 | 0.0199 (8) | 0.0219 (9) | 0.0190 (8) | −0.0095 (7) | −0.0034 (7) | 0.0046 (7) |
C38 | 0.0326 (11) | 0.0202 (9) | 0.0323 (10) | −0.0108 (8) | −0.0073 (8) | 0.0037 (8) |
C39 | 0.0174 (8) | 0.0244 (9) | 0.0184 (8) | −0.0052 (7) | −0.0056 (6) | −0.0060 (7) |
C40 | 0.0176 (9) | 0.0403 (12) | 0.0305 (10) | −0.0113 (8) | −0.0064 (7) | −0.0080 (9) |
C41 | 0.0182 (8) | 0.0291 (10) | 0.0203 (9) | −0.0069 (7) | −0.0090 (7) | 0.0052 (7) |
C42 | 0.0183 (9) | 0.0351 (11) | 0.0330 (11) | −0.0096 (8) | −0.0100 (8) | 0.0017 (9) |
C43 | 0.0178 (8) | 0.0214 (9) | 0.0215 (8) | −0.0097 (7) | −0.0044 (7) | 0.0065 (7) |
C44 | 0.0217 (9) | 0.0355 (12) | 0.0353 (11) | −0.0162 (8) | −0.0100 (8) | 0.0119 (9) |
C45 | 0.0226 (9) | 0.0446 (12) | 0.0194 (9) | −0.0180 (9) | −0.0089 (7) | 0.0131 (8) |
C46 | 0.0414 (13) | 0.0669 (18) | 0.0250 (11) | −0.0203 (12) | 0.0000 (9) | −0.0129 (11) |
C47 | 0.0192 (9) | 0.0169 (9) | 0.0583 (14) | −0.0041 (7) | −0.0079 (9) | −0.0021 (9) |
C48 | 0.0356 (13) | 0.0497 (16) | 0.0728 (19) | −0.0150 (12) | 0.0091 (12) | −0.0358 (14) |
C49 | 0.0240 (9) | 0.0316 (11) | 0.0259 (10) | −0.0065 (8) | −0.0003 (8) | −0.0009 (8) |
C50 | 0.0323 (11) | 0.0265 (10) | 0.0252 (10) | −0.0106 (8) | 0.0001 (8) | −0.0029 (8) |
C51 | 0.0313 (11) | 0.0304 (11) | 0.0289 (10) | −0.0180 (9) | −0.0011 (8) | −0.0035 (8) |
C52 | 0.0383 (12) | 0.0345 (12) | 0.0344 (11) | −0.0167 (10) | −0.0103 (9) | −0.0023 (9) |
C53 | 0.0290 (11) | 0.0275 (12) | 0.0682 (17) | −0.0109 (10) | −0.0172 (11) | 0.0220 (12) |
C54 | 0.0335 (13) | 0.0308 (13) | 0.087 (2) | −0.0061 (10) | 0.0129 (13) | 0.0153 (13) |
N1 | 0.0226 (8) | 0.0233 (9) | 0.0526 (12) | 0.0010 (7) | −0.0070 (8) | −0.0139 (8) |
N2 | 0.0178 (7) | 0.0257 (8) | 0.0204 (7) | −0.0058 (6) | 0.0008 (6) | −0.0079 (6) |
N3 | 0.0310 (9) | 0.0147 (8) | 0.0429 (10) | −0.0021 (7) | −0.0080 (8) | 0.0021 (7) |
N4 | 0.0167 (7) | 0.0143 (7) | 0.0147 (6) | −0.0021 (5) | −0.0052 (5) | −0.0019 (5) |
N5 | 0.0138 (6) | 0.0171 (7) | 0.0145 (6) | −0.0047 (5) | −0.0033 (5) | −0.0007 (5) |
N6 | 0.0142 (7) | 0.0167 (7) | 0.0202 (7) | −0.0056 (5) | −0.0054 (5) | 0.0042 (6) |
N7 | 0.0420 (12) | 0.0590 (14) | 0.0418 (11) | −0.0192 (10) | −0.0093 (9) | −0.0107 (10) |
N8 | 0.0393 (11) | 0.0349 (11) | 0.0463 (12) | −0.0136 (9) | −0.0079 (9) | −0.0035 (9) |
N9 | 0.0544 (14) | 0.0393 (13) | 0.0742 (17) | −0.0181 (11) | −0.0280 (13) | 0.0116 (12) |
O1 | 0.0150 (6) | 0.0271 (7) | 0.0222 (6) | −0.0002 (5) | −0.0015 (5) | 0.0017 (5) |
O2 | 0.0255 (7) | 0.0314 (7) | 0.0178 (6) | −0.0119 (6) | −0.0101 (5) | 0.0016 (5) |
O3 | 0.0237 (6) | 0.0227 (7) | 0.0216 (6) | −0.0142 (5) | −0.0054 (5) | 0.0042 (5) |
O4 | 0.0200 (6) | 0.0246 (7) | 0.0207 (6) | −0.0051 (5) | −0.0083 (5) | 0.0061 (5) |
O5 | 0.0158 (6) | 0.0258 (7) | 0.0166 (6) | −0.0046 (5) | 0.0003 (5) | 0.0008 (5) |
O6 | 0.0257 (7) | 0.0244 (7) | 0.0230 (6) | −0.0152 (5) | −0.0054 (5) | −0.0024 (5) |
O7 | 0.0131 (5) | 0.0132 (5) | 0.0130 (5) | −0.0028 (4) | −0.0030 (4) | −0.0022 (4) |
O8 | 0.0126 (5) | 0.0190 (6) | 0.0098 (5) | −0.0072 (4) | −0.0020 (4) | 0.0002 (4) |
O9 | 0.0121 (5) | 0.0123 (5) | 0.0163 (5) | −0.0043 (4) | −0.0033 (4) | 0.0040 (4) |
W1 | 0.01042 (3) | 0.01134 (3) | 0.01164 (3) | −0.00354 (2) | −0.00291 (2) | 0.00027 (2) |
W2 | 0.01011 (3) | 0.01131 (3) | 0.01143 (3) | −0.00337 (2) | −0.00230 (2) | −0.00049 (2) |
C1—O1 | 1.191 (2) | C32—H32B | 0.9800 |
C1—W1 | 1.9200 (17) | C32—H32C | 0.9800 |
C2—O2 | 1.1907 (19) | C33—C34 | 1.517 (2) |
C2—W1 | 1.9315 (17) | C33—N5 | 1.521 (2) |
C3—O3 | 1.1978 (19) | C33—H33A | 0.9900 |
C3—W1 | 1.9261 (17) | C33—H33B | 0.9900 |
C4—O4 | 1.196 (2) | C34—H34A | 0.9800 |
C4—W2 | 1.9275 (17) | C34—H34B | 0.9800 |
C5—O5 | 1.1908 (19) | C34—H34C | 0.9800 |
C5—W2 | 1.9267 (16) | C35—C36 | 1.504 (2) |
C6—O6 | 1.2002 (19) | C35—N5 | 1.518 (2) |
C6—W2 | 1.9201 (16) | C35—H35A | 0.9900 |
C7—O7 | 1.4021 (18) | C35—H35B | 0.9900 |
C7—C8 | 1.512 (2) | C36—H36A | 0.9800 |
C7—H7A | 0.9900 | C36—H36B | 0.9800 |
C7—H7B | 0.9900 | C36—H36C | 0.9800 |
C8—C9 | 1.390 (2) | C37—C38 | 1.513 (3) |
C8—C12 | 1.392 (2) | C37—N5 | 1.519 (2) |
C9—C10 | 1.395 (2) | C37—H37A | 0.9900 |
C9—H9 | 0.9500 | C37—H37B | 0.9900 |
C10—N1 | 1.339 (3) | C38—H38A | 0.9800 |
C10—H10 | 0.9500 | C38—H38B | 0.9800 |
C11—N1 | 1.335 (3) | C38—H38C | 0.9800 |
C11—C12 | 1.386 (3) | C39—N5 | 1.520 (2) |
C11—H11 | 0.9500 | C39—C40 | 1.519 (2) |
C12—H12 | 0.9500 | C39—H39A | 0.9900 |
C13—O8 | 1.3935 (18) | C39—H39B | 0.9900 |
C13—C14 | 1.517 (2) | C40—H40A | 0.9800 |
C13—H13A | 0.9900 | C40—H40B | 0.9800 |
C13—H13B | 0.9900 | C40—H40C | 0.9800 |
C14—C18 | 1.390 (2) | C41—C42 | 1.513 (2) |
C14—C15 | 1.398 (2) | C41—N6 | 1.513 (2) |
C15—C16 | 1.384 (2) | C41—H41A | 0.9900 |
C15—H15 | 0.9500 | C41—H41B | 0.9900 |
C16—N2 | 1.335 (2) | C42—H42A | 0.9800 |
C16—H16 | 0.9500 | C42—H42B | 0.9800 |
C17—N2 | 1.341 (2) | C42—H42C | 0.9800 |
C17—C18 | 1.388 (2) | C43—C44 | 1.515 (2) |
C17—H17 | 0.9500 | C43—N6 | 1.520 (2) |
C18—H18 | 0.9500 | C43—H43A | 0.9900 |
C19—O9 | 1.3917 (19) | C43—H43B | 0.9900 |
C19—C20 | 1.506 (2) | C44—H44A | 0.9800 |
C19—H19A | 0.9900 | C44—H44B | 0.9800 |
C19—H19B | 0.9900 | C44—H44C | 0.9800 |
C20—C21 | 1.385 (2) | C45—C46 | 1.513 (3) |
C20—C24 | 1.398 (2) | C45—N6 | 1.520 (2) |
C21—C22 | 1.394 (3) | C45—H45A | 0.9900 |
C21—H21 | 0.9500 | C45—H45B | 0.9900 |
C22—N3 | 1.335 (3) | C46—H46A | 0.9800 |
C22—H22 | 0.9500 | C46—H46B | 0.9800 |
C23—N3 | 1.336 (3) | C46—H46C | 0.9800 |
C23—C24 | 1.379 (3) | C47—C48 | 1.505 (3) |
C23—H23 | 0.9500 | C47—N6 | 1.516 (2) |
C24—H24 | 0.9500 | C47—H47A | 0.9900 |
C25—C26 | 1.512 (2) | C47—H47B | 0.9900 |
C25—N4 | 1.521 (2) | C48—H48A | 0.9800 |
C25—H25A | 0.9900 | C48—H48B | 0.9800 |
C25—H25B | 0.9900 | C48—H48C | 0.9800 |
C26—H26A | 0.9800 | C49—N7 | 1.138 (3) |
C26—H26B | 0.9800 | C49—C50 | 1.457 (3) |
C26—H26C | 0.9800 | C50—H50A | 0.9800 |
C27—C28 | 1.516 (2) | C50—H50B | 0.9800 |
C27—N4 | 1.519 (2) | C50—H50C | 0.9800 |
C27—H27A | 0.9900 | C51—N8 | 1.142 (3) |
C27—H27B | 0.9900 | C51—C52 | 1.453 (3) |
C28—H28A | 0.9800 | C52—H52A | 0.9800 |
C28—H28B | 0.9800 | C52—H52B | 0.9800 |
C28—H28C | 0.9800 | C52—H52C | 0.9800 |
C29—N4 | 1.516 (2) | C53—N9 | 1.141 (3) |
C29—C30 | 1.521 (2) | C53—C54 | 1.444 (4) |
C29—H29A | 0.9900 | C54—H54A | 0.9800 |
C29—H29B | 0.9900 | C54—H54B | 0.9800 |
C30—H30A | 0.9800 | C54—H54C | 0.9800 |
C30—H30B | 0.9800 | O7—W2 | 2.2311 (11) |
C30—H30C | 0.9800 | O7—W1 | 2.2352 (11) |
C31—C32 | 1.515 (2) | O8—W1 | 2.1660 (10) |
C31—N4 | 1.520 (2) | O8—W2 | 2.1683 (10) |
C31—H31A | 0.9900 | O9—W1 | 2.1930 (11) |
C31—H31B | 0.9900 | O9—W2 | 2.1937 (11) |
C32—H32A | 0.9800 | ||
O1—C1—W1 | 176.56 (14) | C37—C38—H38A | 109.5 |
O2—C2—W1 | 175.93 (15) | C37—C38—H38B | 109.5 |
O3—C3—W1 | 176.46 (14) | H38A—C38—H38B | 109.5 |
O4—C4—W2 | 178.54 (14) | C37—C38—H38C | 109.5 |
O5—C5—W2 | 176.62 (14) | H38A—C38—H38C | 109.5 |
O6—C6—W2 | 176.29 (14) | H38B—C38—H38C | 109.5 |
O7—C7—C8 | 113.71 (13) | N5—C39—C40 | 114.90 (14) |
O7—C7—H7A | 108.8 | N5—C39—H39A | 108.5 |
C8—C7—H7A | 108.8 | C40—C39—H39A | 108.5 |
O7—C7—H7B | 108.8 | N5—C39—H39B | 108.5 |
C8—C7—H7B | 108.8 | C40—C39—H39B | 108.5 |
H7A—C7—H7B | 107.7 | H39A—C39—H39B | 107.5 |
C9—C8—C12 | 117.08 (16) | C39—C40—H40A | 109.5 |
C9—C8—C7 | 122.46 (15) | C39—C40—H40B | 109.5 |
C12—C8—C7 | 120.39 (16) | H40A—C40—H40B | 109.5 |
C8—C9—C10 | 119.00 (17) | C39—C40—H40C | 109.5 |
C8—C9—H9 | 120.5 | H40A—C40—H40C | 109.5 |
C10—C9—H9 | 120.5 | H40B—C40—H40C | 109.5 |
N1—C10—C9 | 124.37 (19) | C42—C41—N6 | 115.60 (15) |
N1—C10—H10 | 117.8 | C42—C41—H41A | 108.4 |
C9—C10—H10 | 117.8 | N6—C41—H41A | 108.4 |
N1—C11—C12 | 124.52 (18) | C42—C41—H41B | 108.4 |
N1—C11—H11 | 117.7 | N6—C41—H41B | 108.4 |
C12—C11—H11 | 117.7 | H41A—C41—H41B | 107.4 |
C11—C12—C8 | 119.35 (19) | C41—C42—H42A | 109.5 |
C11—C12—H12 | 120.3 | C41—C42—H42B | 109.5 |
C8—C12—H12 | 120.3 | H42A—C42—H42B | 109.5 |
O8—C13—C14 | 112.71 (13) | C41—C42—H42C | 109.5 |
O8—C13—H13A | 109.0 | H42A—C42—H42C | 109.5 |
C14—C13—H13A | 109.0 | H42B—C42—H42C | 109.5 |
O8—C13—H13B | 109.0 | C44—C43—N6 | 115.48 (14) |
C14—C13—H13B | 109.0 | C44—C43—H43A | 108.4 |
H13A—C13—H13B | 107.8 | N6—C43—H43A | 108.4 |
C18—C14—C15 | 117.29 (15) | C44—C43—H43B | 108.4 |
C18—C14—C13 | 121.73 (14) | N6—C43—H43B | 108.4 |
C15—C14—C13 | 120.99 (15) | H43A—C43—H43B | 107.5 |
C16—C15—C14 | 118.87 (16) | C43—C44—H44A | 109.5 |
C16—C15—H15 | 120.6 | C43—C44—H44B | 109.5 |
C14—C15—H15 | 120.6 | H44A—C44—H44B | 109.5 |
N2—C16—C15 | 124.68 (16) | C43—C44—H44C | 109.5 |
N2—C16—H16 | 117.7 | H44A—C44—H44C | 109.5 |
C15—C16—H16 | 117.7 | H44B—C44—H44C | 109.5 |
N2—C17—C18 | 124.25 (17) | C46—C45—N6 | 114.43 (16) |
N2—C17—H17 | 117.9 | C46—C45—H45A | 108.7 |
C18—C17—H17 | 117.9 | N6—C45—H45A | 108.7 |
C17—C18—C14 | 119.12 (15) | C46—C45—H45B | 108.7 |
C17—C18—H18 | 120.4 | N6—C45—H45B | 108.7 |
C14—C18—H18 | 120.4 | H45A—C45—H45B | 107.6 |
O9—C19—C20 | 113.29 (13) | C45—C46—H46A | 109.5 |
O9—C19—H19A | 108.9 | C45—C46—H46B | 109.5 |
C20—C19—H19A | 108.9 | H46A—C46—H46B | 109.5 |
O9—C19—H19B | 108.9 | C45—C46—H46C | 109.5 |
C20—C19—H19B | 108.9 | H46A—C46—H46C | 109.5 |
H19A—C19—H19B | 107.7 | H46B—C46—H46C | 109.5 |
C21—C20—C24 | 117.31 (16) | C48—C47—N6 | 115.52 (18) |
C21—C20—C19 | 121.77 (15) | C48—C47—H47A | 108.4 |
C24—C20—C19 | 120.92 (15) | N6—C47—H47A | 108.4 |
C20—C21—C22 | 118.76 (17) | C48—C47—H47B | 108.4 |
C20—C21—H21 | 120.6 | N6—C47—H47B | 108.4 |
C22—C21—H21 | 120.6 | H47A—C47—H47B | 107.5 |
N3—C22—C21 | 124.44 (19) | C47—C48—H48A | 109.5 |
N3—C22—H22 | 117.8 | C47—C48—H48B | 109.5 |
C21—C22—H22 | 117.8 | H48A—C48—H48B | 109.5 |
N3—C23—C24 | 124.31 (18) | C47—C48—H48C | 109.5 |
N3—C23—H23 | 117.8 | H48A—C48—H48C | 109.5 |
C24—C23—H23 | 117.8 | H48B—C48—H48C | 109.5 |
C23—C24—C20 | 119.28 (17) | N7—C49—C50 | 179.0 (2) |
C23—C24—H24 | 120.4 | C49—C50—H50A | 109.5 |
C20—C24—H24 | 120.4 | C49—C50—H50B | 109.5 |
C26—C25—N4 | 115.34 (14) | H50A—C50—H50B | 109.5 |
C26—C25—H25A | 108.4 | C49—C50—H50C | 109.5 |
N4—C25—H25A | 108.4 | H50A—C50—H50C | 109.5 |
C26—C25—H25B | 108.4 | H50B—C50—H50C | 109.5 |
N4—C25—H25B | 108.4 | N8—C51—C52 | 178.9 (2) |
H25A—C25—H25B | 107.5 | C51—C52—H52A | 109.5 |
C25—C26—H26A | 109.5 | C51—C52—H52B | 109.5 |
C25—C26—H26B | 109.5 | H52A—C52—H52B | 109.5 |
H26A—C26—H26B | 109.5 | C51—C52—H52C | 109.5 |
C25—C26—H26C | 109.5 | H52A—C52—H52C | 109.5 |
H26A—C26—H26C | 109.5 | H52B—C52—H52C | 109.5 |
H26B—C26—H26C | 109.5 | N9—C53—C54 | 178.8 (3) |
C28—C27—N4 | 114.78 (15) | C53—C54—H54A | 109.5 |
C28—C27—H27A | 108.6 | C53—C54—H54B | 109.5 |
N4—C27—H27A | 108.6 | H54A—C54—H54B | 109.5 |
C28—C27—H27B | 108.6 | C53—C54—H54C | 109.5 |
N4—C27—H27B | 108.6 | H54A—C54—H54C | 109.5 |
H27A—C27—H27B | 107.5 | H54B—C54—H54C | 109.5 |
C27—C28—H28A | 109.5 | C11—N1—C10 | 115.65 (17) |
C27—C28—H28B | 109.5 | C16—N2—C17 | 115.79 (15) |
H28A—C28—H28B | 109.5 | C22—N3—C23 | 115.90 (16) |
C27—C28—H28C | 109.5 | C29—N4—C27 | 112.25 (13) |
H28A—C28—H28C | 109.5 | C29—N4—C31 | 108.27 (13) |
H28B—C28—H28C | 109.5 | C27—N4—C31 | 108.10 (13) |
N4—C29—C30 | 115.40 (15) | C29—N4—C25 | 108.17 (13) |
N4—C29—H29A | 108.4 | C27—N4—C25 | 108.51 (13) |
C30—C29—H29A | 108.4 | C31—N4—C25 | 111.60 (13) |
N4—C29—H29B | 108.4 | C35—N5—C37 | 105.61 (13) |
C30—C29—H29B | 108.4 | C35—N5—C33 | 111.43 (13) |
H29A—C29—H29B | 107.5 | C37—N5—C33 | 111.26 (13) |
C29—C30—H30A | 109.5 | C35—N5—C39 | 110.97 (13) |
C29—C30—H30B | 109.5 | C37—N5—C39 | 111.71 (13) |
H30A—C30—H30B | 109.5 | C33—N5—C39 | 105.98 (12) |
C29—C30—H30C | 109.5 | C41—N6—C47 | 111.33 (14) |
H30A—C30—H30C | 109.5 | C41—N6—C45 | 110.59 (13) |
H30B—C30—H30C | 109.5 | C47—N6—C45 | 106.14 (15) |
C32—C31—N4 | 114.83 (14) | C41—N6—C43 | 106.07 (13) |
C32—C31—H31A | 108.6 | C47—N6—C43 | 111.70 (13) |
N4—C31—H31A | 108.6 | C45—N6—C43 | 111.10 (13) |
C32—C31—H31B | 108.6 | C7—O7—W2 | 118.79 (9) |
N4—C31—H31B | 108.6 | C7—O7—W1 | 120.87 (9) |
H31A—C31—H31B | 107.5 | W2—O7—W1 | 93.62 (4) |
C31—C32—H32A | 109.5 | C13—O8—W1 | 127.33 (9) |
C31—C32—H32B | 109.5 | C13—O8—W2 | 129.49 (10) |
H32A—C32—H32B | 109.5 | W1—O8—W2 | 97.41 (4) |
C31—C32—H32C | 109.5 | C19—O9—W1 | 124.85 (10) |
H32A—C32—H32C | 109.5 | C19—O9—W2 | 127.06 (9) |
H32B—C32—H32C | 109.5 | W1—O9—W2 | 95.86 (4) |
C34—C33—N5 | 115.13 (14) | C1—W1—C3 | 82.30 (7) |
C34—C33—H33A | 108.5 | C1—W1—C2 | 82.52 (7) |
N5—C33—H33A | 108.5 | C3—W1—C2 | 88.96 (7) |
C34—C33—H33B | 108.5 | C1—W1—O8 | 102.67 (6) |
N5—C33—H33B | 108.5 | C3—W1—O8 | 100.90 (5) |
H33A—C33—H33B | 107.5 | C2—W1—O8 | 169.34 (5) |
C33—C34—H34A | 109.5 | C1—W1—O9 | 102.64 (6) |
C33—C34—H34B | 109.5 | C3—W1—O9 | 170.15 (5) |
H34A—C34—H34B | 109.5 | C2—W1—O9 | 100.07 (6) |
C33—C34—H34C | 109.5 | O8—W1—O9 | 69.83 (4) |
H34A—C34—H34C | 109.5 | C1—W1—O7 | 172.90 (5) |
H34B—C34—H34C | 109.5 | C3—W1—O7 | 101.57 (6) |
C36—C35—N5 | 115.95 (14) | C2—W1—O7 | 103.38 (5) |
C36—C35—H35A | 108.3 | O8—W1—O7 | 70.87 (4) |
N5—C35—H35A | 108.3 | O9—W1—O7 | 72.65 (4) |
C36—C35—H35B | 108.3 | C6—W2—C5 | 83.33 (7) |
N5—C35—H35B | 108.3 | C6—W2—C4 | 83.52 (7) |
H35A—C35—H35B | 107.4 | C5—W2—C4 | 89.06 (7) |
C35—C36—H36A | 109.5 | C6—W2—O8 | 105.52 (5) |
C35—C36—H36B | 109.5 | C5—W2—O8 | 166.31 (5) |
H36A—C36—H36B | 109.5 | C4—W2—O8 | 102.14 (5) |
C35—C36—H36C | 109.5 | C6—W2—O9 | 102.35 (6) |
H36A—C36—H36C | 109.5 | C5—W2—O9 | 98.42 (5) |
H36B—C36—H36C | 109.5 | C4—W2—O9 | 170.93 (5) |
C38—C37—N5 | 114.51 (14) | O8—W2—O9 | 69.77 (4) |
C38—C37—H37A | 108.6 | C6—W2—O7 | 174.59 (5) |
N5—C37—H37A | 108.6 | C5—W2—O7 | 99.45 (5) |
C38—C37—H37B | 108.6 | C4—W2—O7 | 101.10 (5) |
N5—C37—H37B | 108.6 | O8—W2—O7 | 70.90 (4) |
H37A—C37—H37B | 107.6 | O9—W2—O7 | 72.72 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
C54—H54B···O7i | 0.98 | 2.40 | 3.378 (3) | 174 |
C27—H27B···N1ii | 0.99 | 2.69 | 3.578 (3) | 149 |
C27—H27A···N3 | 0.99 | 2.60 | 3.464 (2) | 146 |
C43—H43B···N1ii | 0.99 | 2.54 | 3.521 (2) | 173 |
C50—H50A···N2 | 0.98 | 2.62 | 3.423 (2) | 139 |
C52—H52A···N2iii | 0.98 | 2.62 | 3.483 (3) | 148 |
C25—H25A···N3 | 0.99 | 2.64 | 3.470 (2) | 141 |
Symmetry codes: (i) x, y+1, z; (ii) x−1, y+1, z; (iii) −x+1, −y+1, −z+1. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register