Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803015794/bt6306sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536803015794/bt63061sup2.hkl |
CCDC reference: 221648
Data collection: CAD-4-PC Software (Enraf-Nonius, 1992); cell refinement: SET4 and CELDIM in CAD-4-PC Software; data reduction: DATRD2 in NRCVAX96 (Gabe et al., 1989); program(s) used to solve structure: NRCVAX96 via Patterson heavy-atom method; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.
(C8H20N)[Mo(C15H22BN6)(C3N2)(CO)2] | F(000) = 2688 |
Mr = 643.46 | ? #Insert any comments here. |
Monoclinic, C2/c | Dx = 1.385 Mg m−3 |
Hall symbol: -C 2yc | Mo Kα radiation, λ = 0.7107 Å |
a = 40.153 (3) Å | Cell parameters from 25 reflections |
b = 8.113 (2) Å | θ = 9.6–15.2° |
c = 20.161 (3) Å | µ = 0.47 mm−1 |
β = 109.989 (8)° | T = 294 K |
V = 6172.0 (18) Å3 | Plate, green |
Z = 8 | 0.40 × 0.28 × 0.08 mm |
Enraf-Nonius CAD-4 diffractometer | 4379 reflections with I > 2σ(I) |
Radiation source: X-ray tube | Rint = 0.013 |
Graphite monochromator | θmax = 27.0°, θmin = 2.2° |
θ/2θ scans | h = −50→48 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→10 |
Tmin = 0.891, Tmax = 0.963 | l = 0→25 |
6846 measured reflections | 3 standard reflections every 120 min |
6761 independent reflections | intensity decay: none |
Refinement on F2 | Primary atom site location: heavy-atom method |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.091 | H-atom parameters constrained |
S = 0.96 | w = 1/[σ2(Fo2) + (0.0458P)2] where P = (Fo2 + 2Fc2)/3 |
6761 reflections | (Δ/σ)max = 0.001 |
380 parameters | Δρmax = 0.39 e Å−3 |
0 restraints | Δρmin = −0.42 e Å−3 |
Experimental. ? #Insert any special details here. |
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. |
x | y | z | Uiso*/Ueq | ||
Mo1 | 0.358557 (6) | 0.17635 (3) | 0.320422 (12) | 0.02968 (8) | |
O1 | 0.34972 (7) | 0.3246 (4) | 0.44869 (11) | 0.0602 (7) | |
O2 | 0.37920 (7) | −0.0763 (3) | 0.43723 (12) | 0.0574 (7) | |
N11 | 0.33736 (7) | 0.3799 (3) | 0.24569 (12) | 0.0356 (6) | |
N12 | 0.31938 (6) | 0.3427 (4) | 0.17908 (12) | 0.0377 (6) | |
N21 | 0.36922 (7) | 0.0483 (3) | 0.23396 (13) | 0.0382 (6) | |
N22 | 0.34514 (7) | 0.0655 (3) | 0.16950 (12) | 0.0391 (6) | |
N31 | 0.30455 (6) | 0.0766 (3) | 0.26795 (12) | 0.0346 (6) | |
N32 | 0.29019 (6) | 0.0831 (3) | 0.19871 (12) | 0.0374 (6) | |
N4 | 0.43847 (10) | 0.3891 (7) | 0.27592 (19) | 0.1009 (16) | |
N5 | 0.44759 (9) | 0.2422 (5) | 0.47857 (16) | 0.0668 (10) | |
N6 | 0.44955 (6) | 0.3337 (4) | 0.08250 (13) | 0.0433 (6) | |
B1 | 0.31107 (10) | 0.1629 (5) | 0.15768 (16) | 0.0405 (9) | |
H1 | 0.2969 | 0.1589 | 0.1073 | 0.049* | |
C1 | 0.35118 (8) | 0.2752 (4) | 0.39828 (16) | 0.0368 (7) | |
C2 | 0.37173 (8) | 0.0091 (4) | 0.39057 (15) | 0.0383 (7) | |
C3 | 0.40858 (8) | 0.2643 (4) | 0.35400 (15) | 0.0386 (7) | |
C4 | 0.42592 (9) | 0.3344 (6) | 0.31163 (18) | 0.0591 (10) | |
C5 | 0.43110 (8) | 0.2555 (5) | 0.42307 (18) | 0.0442 (8) | |
C13 | 0.30931 (9) | 0.4846 (5) | 0.14415 (17) | 0.0452 (8) | |
C14 | 0.32054 (10) | 0.6120 (5) | 0.18795 (19) | 0.0531 (9) | |
H14 | 0.3172 | 0.7237 | 0.1773 | 0.064* | |
C15 | 0.33767 (9) | 0.5432 (4) | 0.25062 (17) | 0.0427 (8) | |
C16 | 0.29008 (10) | 0.4878 (6) | 0.06957 (17) | 0.0666 (12) | |
H16A | 0.2852 | 0.6000 | 0.0542 | 0.100* | |
H16B | 0.2682 | 0.4290 | 0.0598 | 0.100* | |
H16C | 0.3040 | 0.4366 | 0.0450 | 0.100* | |
C17 | 0.35373 (11) | 0.6300 (5) | 0.31612 (19) | 0.0643 (11) | |
H17A | 0.3521 | 0.7466 | 0.3075 | 0.096* | |
H17B | 0.3782 | 0.5988 | 0.3363 | 0.096* | |
H17C | 0.3416 | 0.6023 | 0.3482 | 0.096* | |
C23 | 0.35653 (11) | −0.0209 (5) | 0.12611 (18) | 0.0517 (9) | |
C24 | 0.38756 (11) | −0.0941 (5) | 0.1621 (2) | 0.0567 (10) | |
H24 | 0.4011 | −0.1612 | 0.1438 | 0.068* | |
C25 | 0.39486 (9) | −0.0505 (4) | 0.22925 (19) | 0.0467 (8) | |
C26 | 0.33562 (13) | −0.0286 (6) | 0.05210 (18) | 0.0821 (15) | |
H26A | 0.3475 | −0.0962 | 0.0281 | 0.123* | |
H26B | 0.3326 | 0.0805 | 0.0325 | 0.123* | |
H26C | 0.3128 | −0.0752 | 0.0465 | 0.123* | |
C27 | 0.42546 (10) | −0.1034 (6) | 0.2889 (2) | 0.0679 (12) | |
H27A | 0.4211 | −0.0827 | 0.3321 | 0.102* | |
H27B | 0.4461 | −0.0432 | 0.2889 | 0.102* | |
H27C | 0.4293 | −0.2192 | 0.2849 | 0.102* | |
C33 | 0.25857 (9) | 0.0080 (5) | 0.17815 (17) | 0.0481 (9) | |
C34 | 0.25159 (9) | −0.0468 (5) | 0.23328 (18) | 0.0545 (10) | |
H34 | 0.2316 | −0.1032 | 0.2343 | 0.065* | |
C35 | 0.28068 (8) | −0.0013 (4) | 0.28848 (17) | 0.0418 (8) | |
C36 | 0.23614 (11) | −0.0101 (7) | 0.10529 (19) | 0.0790 (14) | |
H36A | 0.2492 | −0.0633 | 0.0793 | 0.118* | |
H36B | 0.2285 | 0.0966 | 0.0853 | 0.118* | |
H36C | 0.2159 | −0.0758 | 0.1028 | 0.118* | |
C37 | 0.28574 (10) | −0.0313 (6) | 0.36034 (18) | 0.0620 (11) | |
H37A | 0.2641 | −0.0721 | 0.3646 | 0.093* | |
H37B | 0.2924 | 0.0695 | 0.3865 | 0.093* | |
H37C | 0.3042 | −0.1115 | 0.3787 | 0.093* | |
C61 | 0.41331 (9) | 0.4083 (5) | 0.04920 (19) | 0.0562 (10) | |
H61A | 0.4163 | 0.5207 | 0.0359 | 0.067* | |
H61B | 0.4013 | 0.3483 | 0.0060 | 0.067* | |
C62 | 0.38977 (11) | 0.4118 (7) | 0.0917 (2) | 0.0791 (14) | |
H62A | 0.3679 | 0.4647 | 0.0653 | 0.119* | |
H62B | 0.4011 | 0.4718 | 0.1346 | 0.119* | |
H62C | 0.3851 | 0.3011 | 0.1029 | 0.119* | |
C63 | 0.44504 (11) | 0.1541 (5) | 0.0947 (2) | 0.0715 (12) | |
H63A | 0.4306 | 0.1047 | 0.0503 | 0.086* | |
H63B | 0.4322 | 0.1436 | 0.1274 | 0.086* | |
C64 | 0.47940 (14) | 0.0577 (6) | 0.1235 (3) | 0.114 (2) | |
H64A | 0.4743 | −0.0538 | 0.1327 | 0.171* | |
H64B | 0.4943 | 0.1078 | 0.1665 | 0.171* | |
H64C | 0.4913 | 0.0581 | 0.0895 | 0.171* | |
C65 | 0.46916 (10) | 0.4157 (5) | 0.14930 (18) | 0.0576 (10) | |
H65A | 0.4928 | 0.3688 | 0.1669 | 0.069* | |
H65B | 0.4577 | 0.3890 | 0.1831 | 0.069* | |
C66 | 0.47276 (13) | 0.5990 (6) | 0.1478 (2) | 0.0785 (14) | |
H66A | 0.4842 | 0.6390 | 0.1949 | 0.118* | |
H66B | 0.4497 | 0.6479 | 0.1284 | 0.118* | |
H66C | 0.4867 | 0.6277 | 0.1191 | 0.118* | |
C67 | 0.47131 (9) | 0.3605 (5) | 0.03700 (19) | 0.0576 (11) | |
H67A | 0.4724 | 0.4776 | 0.0284 | 0.069* | |
H67B | 0.4953 | 0.3225 | 0.0617 | 0.069* | |
C68 | 0.45733 (12) | 0.2749 (7) | −0.0304 (2) | 0.0906 (17) | |
H68A | 0.4727 | 0.2935 | −0.0571 | 0.136* | |
H68B | 0.4341 | 0.3160 | −0.0562 | 0.136* | |
H68C | 0.4560 | 0.1589 | −0.0222 | 0.136* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mo1 | 0.03031 (12) | 0.03440 (14) | 0.02363 (11) | −0.00140 (14) | 0.00831 (8) | −0.00083 (14) |
O1 | 0.0826 (18) | 0.0687 (18) | 0.0358 (12) | 0.0135 (16) | 0.0287 (12) | −0.0046 (14) |
O2 | 0.0735 (17) | 0.0539 (17) | 0.0407 (13) | 0.0115 (14) | 0.0143 (12) | 0.0144 (13) |
N11 | 0.0405 (14) | 0.0369 (16) | 0.0271 (12) | −0.0026 (12) | 0.0086 (11) | 0.0009 (11) |
N12 | 0.0415 (14) | 0.0431 (17) | 0.0253 (11) | −0.0019 (13) | 0.0073 (10) | 0.0042 (12) |
N21 | 0.0397 (14) | 0.0441 (17) | 0.0337 (13) | −0.0008 (13) | 0.0163 (11) | −0.0054 (12) |
N22 | 0.0504 (16) | 0.0420 (17) | 0.0289 (13) | −0.0075 (13) | 0.0190 (12) | −0.0083 (12) |
N31 | 0.0342 (13) | 0.0413 (16) | 0.0287 (12) | −0.0042 (12) | 0.0112 (10) | −0.0002 (11) |
N32 | 0.0350 (14) | 0.0473 (17) | 0.0278 (12) | −0.0068 (13) | 0.0081 (10) | −0.0034 (12) |
N4 | 0.071 (2) | 0.185 (5) | 0.055 (2) | −0.035 (3) | 0.0309 (19) | 0.010 (3) |
N5 | 0.0552 (19) | 0.095 (3) | 0.0391 (17) | −0.0068 (19) | 0.0016 (15) | −0.0095 (17) |
N6 | 0.0355 (13) | 0.0501 (18) | 0.0433 (14) | −0.0016 (14) | 0.0121 (11) | 0.0040 (15) |
B1 | 0.0454 (19) | 0.053 (2) | 0.0206 (14) | −0.009 (2) | 0.0074 (13) | −0.0031 (18) |
C1 | 0.0365 (16) | 0.040 (2) | 0.0327 (16) | 0.0016 (14) | 0.0099 (13) | 0.0032 (14) |
C2 | 0.0432 (17) | 0.0396 (19) | 0.0294 (15) | 0.0001 (16) | 0.0092 (13) | −0.0021 (15) |
C3 | 0.0350 (16) | 0.051 (2) | 0.0302 (15) | −0.0059 (15) | 0.0114 (13) | −0.0062 (14) |
C4 | 0.0402 (18) | 0.096 (3) | 0.0406 (18) | −0.012 (2) | 0.0129 (15) | −0.007 (2) |
C5 | 0.0373 (17) | 0.053 (2) | 0.0415 (19) | −0.0044 (16) | 0.0122 (15) | −0.0095 (16) |
C13 | 0.0447 (19) | 0.054 (2) | 0.0363 (17) | 0.0016 (18) | 0.0134 (14) | 0.0143 (17) |
C14 | 0.063 (2) | 0.042 (2) | 0.053 (2) | 0.0040 (19) | 0.0175 (18) | 0.0164 (18) |
C15 | 0.052 (2) | 0.035 (2) | 0.0423 (18) | −0.0017 (16) | 0.0172 (15) | 0.0032 (15) |
C16 | 0.067 (2) | 0.087 (3) | 0.0397 (19) | 0.009 (2) | 0.0106 (18) | 0.025 (2) |
C17 | 0.093 (3) | 0.039 (2) | 0.055 (2) | −0.013 (2) | 0.017 (2) | −0.0105 (19) |
C23 | 0.074 (3) | 0.049 (2) | 0.0436 (19) | −0.013 (2) | 0.0360 (19) | −0.0097 (17) |
C24 | 0.070 (3) | 0.052 (2) | 0.066 (2) | −0.004 (2) | 0.046 (2) | −0.019 (2) |
C25 | 0.047 (2) | 0.044 (2) | 0.057 (2) | −0.0051 (17) | 0.0288 (17) | −0.0077 (17) |
C26 | 0.120 (4) | 0.098 (4) | 0.038 (2) | −0.013 (3) | 0.039 (2) | −0.026 (2) |
C27 | 0.053 (2) | 0.074 (3) | 0.078 (3) | 0.018 (2) | 0.023 (2) | −0.004 (2) |
C33 | 0.0425 (19) | 0.055 (2) | 0.0411 (18) | −0.0170 (18) | 0.0066 (15) | −0.0077 (17) |
C34 | 0.0416 (19) | 0.064 (3) | 0.056 (2) | −0.0181 (19) | 0.0144 (17) | −0.0032 (19) |
C35 | 0.0405 (17) | 0.047 (2) | 0.0426 (17) | −0.0049 (16) | 0.0202 (14) | 0.0012 (16) |
C36 | 0.064 (3) | 0.110 (4) | 0.050 (2) | −0.034 (3) | 0.003 (2) | −0.016 (3) |
C37 | 0.059 (2) | 0.087 (3) | 0.048 (2) | −0.018 (2) | 0.0273 (18) | 0.010 (2) |
C61 | 0.0376 (18) | 0.070 (3) | 0.057 (2) | 0.0035 (19) | 0.0109 (16) | 0.012 (2) |
C62 | 0.051 (2) | 0.103 (4) | 0.093 (3) | 0.011 (3) | 0.038 (2) | 0.017 (3) |
C63 | 0.063 (3) | 0.055 (3) | 0.093 (3) | −0.003 (2) | 0.023 (2) | 0.014 (2) |
C64 | 0.100 (4) | 0.061 (3) | 0.154 (6) | 0.016 (3) | 0.009 (4) | 0.018 (4) |
C65 | 0.060 (2) | 0.071 (3) | 0.0375 (18) | −0.003 (2) | 0.0116 (17) | 0.0023 (19) |
C66 | 0.099 (4) | 0.074 (3) | 0.060 (3) | −0.013 (3) | 0.025 (2) | −0.022 (2) |
C67 | 0.050 (2) | 0.075 (3) | 0.055 (2) | −0.010 (2) | 0.0268 (17) | −0.012 (2) |
C68 | 0.083 (3) | 0.136 (5) | 0.066 (3) | −0.034 (3) | 0.043 (2) | −0.039 (3) |
Mo1—C1 | 1.874 (3) | C24—H24 | 0.93 |
Mo1—C2 | 1.900 (3) | C25—C27 | 1.459 (5) |
Mo1—C3 | 2.018 (3) | C26—H26A | 0.96 |
Mo1—N11 | 2.201 (3) | C26—H26B | 0.96 |
Mo1—N21 | 2.193 (2) | C26—H26C | 0.96 |
Mo1—N31 | 2.215 (2) | C27—H27A | 0.96 |
O1—C1 | 1.113 (3) | C27—H27B | 0.96 |
O2—C2 | 1.124 (4) | C27—H27C | 0.96 |
N11—N12 | 1.324 (3) | C33—C34 | 1.313 (5) |
N11—C15 | 1.328 (4) | C33—C36 | 1.444 (4) |
N12—C13 | 1.337 (4) | C34—C35 | 1.360 (4) |
N12—B1 | 1.526 (5) | C34—H34 | 0.93 |
N21—C25 | 1.334 (4) | C35—C37 | 1.413 (4) |
N21—N22 | 1.336 (3) | C36—H36A | 0.96 |
N22—C23 | 1.319 (4) | C36—H36B | 0.96 |
N22—B1 | 1.526 (5) | C36—H36C | 0.96 |
N31—N32 | 1.317 (3) | C37—H37A | 0.96 |
N31—C35 | 1.327 (4) | C37—H37B | 0.96 |
N32—C33 | 1.340 (4) | C37—H37C | 0.96 |
N32—B1 | 1.510 (4) | C61—C62 | 1.477 (5) |
N4—C4 | 1.104 (5) | C61—H61A | 0.97 |
N5—C5 | 1.093 (4) | C61—H61B | 0.97 |
N6—C65 | 1.467 (4) | C62—H62A | 0.96 |
N6—C67 | 1.483 (4) | C62—H62B | 0.96 |
N6—C63 | 1.499 (5) | C62—H62C | 0.96 |
N6—C61 | 1.506 (4) | C63—C64 | 1.518 (6) |
B1—H1 | 0.98 | C63—H63A | 0.97 |
C3—C5 | 1.379 (4) | C63—H63B | 0.97 |
C3—C4 | 1.394 (5) | C64—H64A | 0.96 |
C13—C14 | 1.334 (5) | C64—H64B | 0.96 |
C13—C16 | 1.437 (4) | C64—H64C | 0.96 |
C14—C15 | 1.337 (4) | C65—C66 | 1.495 (6) |
C14—H14 | 0.93 | C65—H65A | 0.97 |
C15—C17 | 1.440 (5) | C65—H65B | 0.97 |
C16—H16A | 0.96 | C66—H66A | 0.96 |
C16—H16B | 0.96 | C66—H66B | 0.96 |
C16—H16C | 0.96 | C66—H66C | 0.96 |
C17—H17A | 0.96 | C67—C68 | 1.456 (5) |
C17—H17B | 0.96 | C67—H67A | 0.97 |
C17—H17C | 0.96 | C67—H67B | 0.97 |
C23—C24 | 1.347 (5) | C68—H68A | 0.96 |
C23—C26 | 1.442 (5) | C68—H68B | 0.96 |
C24—C25 | 1.331 (5) | C68—H68C | 0.96 |
C1—Mo1—C2 | 76.44 (13) | C23—C26—H26A | 109.5 |
C1—Mo1—C3 | 89.53 (13) | C23—C26—H26B | 109.5 |
C2—Mo1—C3 | 90.62 (14) | H26A—C26—H26B | 109.5 |
C1—Mo1—N21 | 176.27 (12) | C23—C26—H26C | 109.5 |
C2—Mo1—N21 | 99.97 (12) | H26A—C26—H26C | 109.5 |
C3—Mo1—N21 | 89.54 (11) | H26B—C26—H26C | 109.5 |
C1—Mo1—N11 | 96.74 (12) | C25—C27—H27A | 109.5 |
C2—Mo1—N11 | 171.68 (11) | C25—C27—H27B | 109.5 |
C3—Mo1—N11 | 94.12 (12) | H27A—C27—H27B | 109.5 |
N21—Mo1—N11 | 86.92 (10) | C25—C27—H27C | 109.5 |
C1—Mo1—N31 | 98.46 (11) | H27A—C27—H27C | 109.5 |
C2—Mo1—N31 | 94.17 (11) | H27B—C27—H27C | 109.5 |
C3—Mo1—N31 | 171.46 (10) | C34—C33—N32 | 110.2 (3) |
N21—Mo1—N31 | 82.69 (9) | C34—C33—C36 | 125.9 (3) |
N11—Mo1—N31 | 82.00 (9) | N32—C33—C36 | 123.8 (3) |
N12—N11—C15 | 106.9 (3) | C33—C34—C35 | 103.2 (3) |
N12—N11—Mo1 | 118.2 (2) | C33—C34—H34 | 128.4 |
C15—N11—Mo1 | 134.9 (2) | C35—C34—H34 | 128.4 |
N11—N12—C13 | 107.4 (3) | N31—C35—C34 | 112.6 (3) |
N11—N12—B1 | 119.7 (2) | N31—C35—C37 | 122.4 (3) |
C13—N12—B1 | 132.6 (3) | C34—C35—C37 | 125.0 (3) |
C25—N21—N22 | 108.3 (3) | C33—C36—H36A | 109.5 |
C25—N21—Mo1 | 134.9 (2) | C33—C36—H36B | 109.5 |
N22—N21—Mo1 | 116.79 (19) | H36A—C36—H36B | 109.5 |
C23—N22—N21 | 106.9 (3) | C33—C36—H36C | 109.5 |
C23—N22—B1 | 131.8 (3) | H36A—C36—H36C | 109.5 |
N21—N22—B1 | 121.2 (2) | H36B—C36—H36C | 109.5 |
N32—N31—C35 | 104.4 (2) | C35—C37—H37A | 109.5 |
N32—N31—Mo1 | 119.60 (18) | C35—C37—H37B | 109.5 |
C35—N31—Mo1 | 135.9 (2) | H37A—C37—H37B | 109.5 |
N31—N32—C33 | 109.6 (3) | C35—C37—H37C | 109.5 |
N31—N32—B1 | 118.3 (2) | H37A—C37—H37C | 109.5 |
C33—N32—B1 | 132.1 (3) | H37B—C37—H37C | 109.5 |
C65—N6—C67 | 104.9 (3) | C62—C61—N6 | 117.5 (3) |
C65—N6—C63 | 110.4 (3) | C62—C61—H61A | 107.9 |
C67—N6—C63 | 111.9 (3) | N6—C61—H61A | 107.9 |
C65—N6—C61 | 111.1 (3) | C62—C61—H61B | 107.9 |
C67—N6—C61 | 110.4 (3) | N6—C61—H61B | 107.9 |
C63—N6—C61 | 108.2 (3) | H61A—C61—H61B | 107.2 |
N32—B1—N12 | 111.3 (3) | C61—C62—H62A | 109.5 |
N32—B1—N22 | 109.2 (3) | C61—C62—H62B | 109.5 |
N12—B1—N22 | 110.7 (3) | H62A—C62—H62B | 109.5 |
N32—B1—H1 | 108.5 | C61—C62—H62C | 109.5 |
N12—B1—H1 | 108.5 | H62A—C62—H62C | 109.5 |
N22—B1—H1 | 108.5 | H62B—C62—H62C | 109.5 |
O1—C1—Mo1 | 172.8 (3) | N6—C63—C64 | 114.8 (4) |
O2—C2—Mo1 | 172.1 (3) | N6—C63—H63A | 108.6 |
C5—C3—C4 | 110.3 (3) | C64—C63—H63A | 108.6 |
C5—C3—Mo1 | 123.7 (2) | N6—C63—H63B | 108.6 |
C4—C3—Mo1 | 125.9 (2) | C64—C63—H63B | 108.6 |
N4—C4—C3 | 177.3 (4) | H63A—C63—H63B | 107.6 |
N5—C5—C3 | 175.8 (4) | C63—C64—H64A | 109.5 |
C14—C13—N12 | 110.2 (3) | C63—C64—H64B | 109.5 |
C14—C13—C16 | 128.1 (4) | H64A—C64—H64B | 109.5 |
N12—C13—C16 | 121.6 (4) | C63—C64—H64C | 109.5 |
C13—C14—C15 | 104.5 (3) | H64A—C64—H64C | 109.5 |
C13—C14—H14 | 127.8 | H64B—C64—H64C | 109.5 |
C15—C14—H14 | 127.8 | N6—C65—C66 | 117.2 (3) |
N11—C15—C14 | 110.9 (3) | N6—C65—H65A | 108.0 |
N11—C15—C17 | 123.1 (3) | C66—C65—H65A | 108.0 |
C14—C15—C17 | 126.0 (3) | N6—C65—H65B | 108.0 |
C13—C16—H16A | 109.5 | C66—C65—H65B | 108.0 |
C13—C16—H16B | 109.5 | H65A—C65—H65B | 107.2 |
H16A—C16—H16B | 109.5 | C65—C66—H66A | 109.5 |
C13—C16—H16C | 109.5 | C65—C66—H66B | 109.5 |
H16A—C16—H16C | 109.5 | H66A—C66—H66B | 109.5 |
H16B—C16—H16C | 109.5 | C65—C66—H66C | 109.5 |
C15—C17—H17A | 109.5 | H66A—C66—H66C | 109.5 |
C15—C17—H17B | 109.5 | H66B—C66—H66C | 109.5 |
H17A—C17—H17B | 109.5 | C68—C67—N6 | 112.7 (3) |
C15—C17—H17C | 109.5 | C68—C67—H67A | 109.0 |
H17A—C17—H17C | 109.5 | N6—C67—H67A | 109.0 |
H17B—C17—H17C | 109.5 | C68—C67—H67B | 109.0 |
N22—C23—C24 | 110.1 (3) | N6—C67—H67B | 109.0 |
N22—C23—C26 | 119.9 (4) | H67A—C67—H67B | 107.8 |
C24—C23—C26 | 130.0 (4) | C67—C68—H68A | 109.5 |
C25—C24—C23 | 105.8 (3) | C67—C68—H68B | 109.5 |
C25—C24—H24 | 127.1 | H68A—C68—H68B | 109.5 |
C23—C24—H24 | 127.1 | C67—C68—H68C | 109.5 |
C24—C25—N21 | 109.0 (3) | H68A—C68—H68C | 109.5 |
C24—C25—C27 | 126.2 (4) | H68B—C68—H68C | 109.5 |
N21—C25—C27 | 124.8 (3) | ||
C1—Mo1—N11—N12 | −143.6 (2) | C1—Mo1—C3—C4 | −137.7 (4) |
C3—Mo1—N11—N12 | 126.4 (2) | C2—Mo1—C3—C4 | 145.9 (4) |
N21—Mo1—N11—N12 | 37.1 (2) | N21—Mo1—C3—C4 | 45.9 (4) |
N31—Mo1—N11—N12 | −45.9 (2) | N11—Mo1—C3—C4 | −40.9 (4) |
C1—Mo1—N11—C15 | 35.6 (3) | N11—N12—C13—C14 | −0.3 (4) |
C3—Mo1—N11—C15 | −54.4 (3) | B1—N12—C13—C14 | 173.2 (3) |
N21—Mo1—N11—C15 | −143.7 (3) | N11—N12—C13—C16 | 178.0 (3) |
N31—Mo1—N11—C15 | 133.3 (3) | B1—N12—C13—C16 | −8.4 (5) |
C15—N11—N12—C13 | 0.7 (4) | N12—C13—C14—C15 | −0.1 (4) |
Mo1—N11—N12—C13 | −179.9 (2) | C16—C13—C14—C15 | −178.4 (4) |
C15—N11—N12—B1 | −173.9 (3) | N12—N11—C15—C14 | −0.8 (4) |
Mo1—N11—N12—B1 | 5.5 (4) | Mo1—N11—C15—C14 | 180.0 (2) |
C2—Mo1—N21—C25 | −41.3 (3) | N12—N11—C15—C17 | 177.6 (3) |
C3—Mo1—N21—C25 | 49.3 (3) | Mo1—N11—C15—C17 | −1.7 (6) |
N11—Mo1—N21—C25 | 143.4 (3) | C13—C14—C15—N11 | 0.6 (4) |
N31—Mo1—N21—C25 | −134.3 (3) | C13—C14—C15—C17 | −177.7 (4) |
C2—Mo1—N21—N22 | 137.3 (2) | N21—N22—C23—C24 | 0.3 (4) |
C3—Mo1—N21—N22 | −132.2 (2) | B1—N22—C23—C24 | −176.0 (3) |
N11—Mo1—N21—N22 | −38.0 (2) | N21—N22—C23—C26 | 178.9 (3) |
N31—Mo1—N21—N22 | 44.3 (2) | B1—N22—C23—C26 | 2.6 (6) |
C25—N21—N22—C23 | −0.8 (4) | N22—C23—C24—C25 | 0.3 (4) |
Mo1—N21—N22—C23 | −179.7 (2) | C26—C23—C24—C25 | −178.1 (4) |
C25—N21—N22—B1 | 176.0 (3) | C23—C24—C25—N21 | −0.8 (4) |
Mo1—N21—N22—B1 | −2.9 (4) | C23—C24—C25—C27 | 178.2 (4) |
C1—Mo1—N31—N32 | 140.2 (2) | N22—N21—C25—C24 | 1.0 (4) |
C2—Mo1—N31—N32 | −142.9 (2) | Mo1—N21—C25—C24 | 179.6 (3) |
N21—Mo1—N31—N32 | −43.4 (2) | N22—N21—C25—C27 | −178.0 (4) |
N11—Mo1—N31—N32 | 44.5 (2) | Mo1—N21—C25—C27 | 0.7 (6) |
C1—Mo1—N31—C35 | −43.3 (3) | N31—N32—C33—C34 | 0.7 (4) |
C2—Mo1—N31—C35 | 33.6 (3) | B1—N32—C33—C34 | 178.2 (4) |
N21—Mo1—N31—C35 | 133.1 (3) | N31—N32—C33—C36 | −178.5 (4) |
N11—Mo1—N31—C35 | −139.0 (3) | B1—N32—C33—C36 | −1.0 (7) |
C35—N31—N32—C33 | −1.0 (4) | N32—C33—C34—C35 | −0.1 (5) |
Mo1—N31—N32—C33 | 176.5 (2) | C36—C33—C34—C35 | 179.1 (4) |
C35—N31—N32—B1 | −178.9 (3) | N32—N31—C35—C34 | 1.0 (4) |
Mo1—N31—N32—B1 | −1.4 (4) | Mo1—N31—C35—C34 | −175.9 (3) |
N31—N32—B1—N12 | −60.2 (4) | N32—N31—C35—C37 | −178.8 (4) |
C33—N32—B1—N12 | 122.5 (4) | Mo1—N31—C35—C37 | 4.3 (6) |
N31—N32—B1—N22 | 62.3 (4) | C33—C34—C35—N31 | −0.6 (5) |
C33—N32—B1—N22 | −115.1 (4) | C33—C34—C35—C37 | 179.2 (4) |
N11—N12—B1—N32 | 58.2 (4) | C65—N6—C61—C62 | −56.4 (5) |
C13—N12—B1—N32 | −114.7 (4) | C67—N6—C61—C62 | −172.3 (4) |
N11—N12—B1—N22 | −63.4 (3) | C63—N6—C61—C62 | 64.9 (5) |
C13—N12—B1—N22 | 123.7 (3) | C65—N6—C63—C64 | −62.3 (5) |
C23—N22—B1—N32 | 115.2 (4) | C67—N6—C63—C64 | 54.1 (5) |
N21—N22—B1—N32 | −60.7 (4) | C61—N6—C63—C64 | 176.0 (4) |
C23—N22—B1—N12 | −121.9 (4) | C67—N6—C65—C66 | 65.4 (4) |
N21—N22—B1—N12 | 62.2 (4) | C63—N6—C65—C66 | −173.9 (4) |
C1—Mo1—C3—C5 | 45.6 (3) | C61—N6—C65—C66 | −53.9 (5) |
C2—Mo1—C3—C5 | −30.8 (3) | C65—N6—C67—C68 | 175.2 (4) |
N21—Mo1—C3—C5 | −130.8 (3) | C63—N6—C67—C68 | 55.5 (5) |
N11—Mo1—C3—C5 | 142.3 (3) | C61—N6—C67—C68 | −65.0 (5) |