Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806004831/hg2005sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806004831/hg2005Isup2.hkl |
CCDC reference: 601179
Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.
[RuCl2(C18H24N2)2(C18H15P)2]·CH2Cl2 | F(000) = 2168 |
Mr = 1049.83 | Dx = 1.393 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 5428 reflections |
a = 11.9856 (7) Å | θ = 2.3–26.4° |
b = 28.2762 (16) Å | µ = 0.63 mm−1 |
c = 15.1591 (9) Å | T = 100 K |
β = 103.034 (1)° | Block, orange |
V = 5005.2 (5) Å3 | 0.30 × 0.12 × 0.10 mm |
Z = 4 |
Bruker SMART CCD area-detector diffractometer | 11425 independent reflections |
Radiation source: fine-focus sealed tube | 8142 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.056 |
φ and ω scans | θmax = 27.5°, θmin = 1.4° |
Absorption correction: multi-scan (SADABS, Sheldrick, 1996) | h = −15→8 |
Tmin = 0.822, Tmax = 0.941 | k = −36→36 |
30208 measured reflections | l = −18→19 |
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)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0473P)2] where P = (Fo2 + 2Fc2)/3 |
11425 reflections | (Δ/σ)max = 0.001 |
580 parameters | Δρmax = 0.88 e Å−3 |
0 restraints | Δρmin = −0.43 e Å−3 |
Experimental. The data collection covered over a hemisphere of reciprocal space by a combination of three sets of exposures; each set had a different φ angle (0, 88 and 180°) for the crystal and each exposure of 20 s covered 0.3° in ω. The crystal-to-detector distance was 4 cm and the detector swing angle was -35°. Coverage of the unique set is over 99% complete. Crystal decay was monitored by repeating 50 initial frames at the end of data collection and analysing the duplicate reflections, and was found to be negligible. |
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 | ||
Ru1 | 0.47672 (2) | 0.118734 (8) | 0.635891 (16) | 0.01525 (7) | |
P1 | 0.28839 (7) | 0.09332 (3) | 0.63754 (5) | 0.01756 (17) | |
P2 | 0.66226 (7) | 0.14463 (3) | 0.62722 (5) | 0.01694 (17) | |
Cl1 | 0.39538 (7) | 0.19269 (3) | 0.56387 (5) | 0.02354 (18) | |
Cl2 | 0.46461 (6) | 0.07722 (3) | 0.49240 (5) | 0.02192 (17) | |
N1 | 0.4980 (2) | 0.14678 (8) | 0.76260 (16) | 0.0166 (5) | |
N2 | 0.5472 (2) | 0.06235 (8) | 0.71335 (16) | 0.0165 (5) | |
C1 | 0.5471 (2) | 0.11775 (10) | 0.8321 (2) | 0.0173 (6) | |
C2 | 0.5659 (3) | 0.13225 (11) | 0.9211 (2) | 0.0219 (7) | |
H2A | 0.5995 | 0.1108 | 0.9678 | 0.026* | |
C3 | 0.5370 (3) | 0.17733 (11) | 0.9438 (2) | 0.0219 (7) | |
C4 | 0.4871 (3) | 0.20641 (11) | 0.8716 (2) | 0.0233 (7) | |
H4A | 0.4647 | 0.2376 | 0.8831 | 0.028* | |
C5 | 0.4699 (3) | 0.19057 (10) | 0.7839 (2) | 0.0213 (7) | |
H5A | 0.4367 | 0.2115 | 0.7363 | 0.026* | |
C6 | 0.5585 (3) | 0.19462 (11) | 1.0413 (2) | 0.0273 (8) | |
C7 | 0.6423 (3) | 0.23614 (13) | 1.0532 (2) | 0.0382 (9) | |
H7A | 0.7143 | 0.2258 | 1.0391 | 0.057* | |
H7B | 0.6571 | 0.2474 | 1.1159 | 0.057* | |
H7C | 0.6091 | 0.2618 | 1.0122 | 0.057* | |
C8 | 0.6085 (3) | 0.15615 (13) | 1.1093 (2) | 0.0389 (10) | |
H8A | 0.5550 | 0.1295 | 1.1030 | 0.058* | |
H8B | 0.6211 | 0.1689 | 1.1709 | 0.058* | |
H8C | 0.6816 | 0.1453 | 1.0978 | 0.058* | |
C9 | 0.4451 (3) | 0.21045 (13) | 1.0621 (2) | 0.0376 (9) | |
H9A | 0.4130 | 0.2365 | 1.0216 | 0.056* | |
H9B | 0.4585 | 0.2211 | 1.1251 | 0.056* | |
H9C | 0.3913 | 0.1839 | 1.0528 | 0.056* | |
C11 | 0.5770 (3) | 0.07051 (10) | 0.8038 (2) | 0.0182 (6) | |
C12 | 0.6322 (3) | 0.03699 (11) | 0.8638 (2) | 0.0230 (7) | |
H12A | 0.6519 | 0.0441 | 0.9266 | 0.028* | |
C13 | 0.6599 (3) | −0.00728 (11) | 0.8341 (2) | 0.0258 (7) | |
C14 | 0.6265 (3) | −0.01536 (11) | 0.7422 (2) | 0.0249 (7) | |
H14A | 0.6412 | −0.0452 | 0.7182 | 0.030* | |
C15 | 0.5718 (3) | 0.01955 (10) | 0.6846 (2) | 0.0214 (7) | |
H15A | 0.5506 | 0.0129 | 0.6215 | 0.026* | |
C16 | 0.7238 (4) | −0.04308 (12) | 0.9028 (2) | 0.0389 (10) | |
C17 | 0.7408 (5) | −0.08976 (14) | 0.8582 (3) | 0.0733 (17) | |
H17A | 0.7867 | −0.0846 | 0.8131 | 0.110* | |
H17B | 0.6660 | −0.1028 | 0.8284 | 0.110* | |
H17C | 0.7805 | −0.1120 | 0.9042 | 0.110* | |
C18 | 0.8379 (4) | −0.02284 (16) | 0.9505 (3) | 0.0748 (17) | |
H18A | 0.8846 | −0.0169 | 0.9063 | 0.112* | |
H18B | 0.8775 | −0.0454 | 0.9960 | 0.112* | |
H18C | 0.8258 | 0.0069 | 0.9802 | 0.112* | |
C19 | 0.6526 (5) | −0.05251 (16) | 0.9739 (3) | 0.0717 (16) | |
H19A | 0.6412 | −0.0228 | 1.0039 | 0.107* | |
H19B | 0.6932 | −0.0750 | 1.0190 | 0.107* | |
H19C | 0.5780 | −0.0657 | 0.9441 | 0.107* | |
C21 | 0.2142 (3) | 0.12791 (10) | 0.7099 (2) | 0.0194 (7) | |
C22 | 0.2547 (3) | 0.12857 (11) | 0.8034 (2) | 0.0257 (7) | |
H22A | 0.3206 | 0.1106 | 0.8300 | 0.031* | |
C23 | 0.2004 (3) | 0.15516 (12) | 0.8586 (2) | 0.0313 (8) | |
H23A | 0.2286 | 0.1548 | 0.9224 | 0.038* | |
C24 | 0.1053 (3) | 0.18217 (12) | 0.8205 (3) | 0.0339 (9) | |
H24A | 0.0679 | 0.2003 | 0.8580 | 0.041* | |
C25 | 0.0657 (3) | 0.18243 (11) | 0.7279 (3) | 0.0313 (8) | |
H25A | 0.0009 | 0.2011 | 0.7013 | 0.038* | |
C26 | 0.1196 (3) | 0.15562 (11) | 0.6733 (2) | 0.0259 (7) | |
H26A | 0.0913 | 0.1562 | 0.6095 | 0.031* | |
C31 | 0.2819 (2) | 0.03189 (11) | 0.6767 (2) | 0.0201 (7) | |
C32 | 0.2467 (3) | 0.01784 (12) | 0.7539 (2) | 0.0276 (8) | |
H32A | 0.2195 | 0.0407 | 0.7900 | 0.033* | |
C33 | 0.2509 (3) | −0.02957 (12) | 0.7786 (2) | 0.0320 (8) | |
H33A | 0.2280 | −0.0388 | 0.8322 | 0.038* | |
C34 | 0.2880 (3) | −0.06318 (11) | 0.7264 (2) | 0.0292 (8) | |
H34A | 0.2904 | −0.0955 | 0.7437 | 0.035* | |
C35 | 0.3215 (3) | −0.04991 (11) | 0.6492 (2) | 0.0275 (8) | |
H35A | 0.3468 | −0.0731 | 0.6128 | 0.033* | |
C36 | 0.3185 (3) | −0.00254 (11) | 0.6241 (2) | 0.0232 (7) | |
H36A | 0.3417 | 0.0064 | 0.5705 | 0.028* | |
C41 | 0.1801 (3) | 0.09133 (10) | 0.5310 (2) | 0.0204 (7) | |
C42 | 0.0776 (3) | 0.06723 (11) | 0.5278 (2) | 0.0229 (7) | |
H42A | 0.0660 | 0.0511 | 0.5800 | 0.027* | |
C43 | −0.0078 (3) | 0.06675 (11) | 0.4483 (2) | 0.0275 (8) | |
H43A | −0.0779 | 0.0506 | 0.4463 | 0.033* | |
C44 | 0.0100 (3) | 0.08984 (12) | 0.3726 (2) | 0.0287 (8) | |
H44A | −0.0479 | 0.0894 | 0.3183 | 0.034* | |
C45 | 0.1108 (3) | 0.11349 (12) | 0.3749 (2) | 0.0289 (8) | |
H45A | 0.1224 | 0.1291 | 0.3222 | 0.035* | |
C46 | 0.1962 (3) | 0.11455 (11) | 0.4546 (2) | 0.0242 (7) | |
H46A | 0.2655 | 0.1312 | 0.4563 | 0.029* | |
C51 | 0.7144 (3) | 0.19758 (11) | 0.6952 (2) | 0.0214 (7) | |
C52 | 0.7394 (3) | 0.19662 (12) | 0.7893 (2) | 0.0276 (8) | |
H52A | 0.7314 | 0.1678 | 0.8194 | 0.033* | |
C53 | 0.7758 (3) | 0.23672 (13) | 0.8404 (2) | 0.0309 (8) | |
H53A | 0.7944 | 0.2350 | 0.9047 | 0.037* | |
C54 | 0.7848 (3) | 0.27891 (12) | 0.7976 (3) | 0.0336 (9) | |
H54A | 0.8095 | 0.3065 | 0.8322 | 0.040* | |
C55 | 0.7582 (3) | 0.28106 (12) | 0.7051 (3) | 0.0344 (9) | |
H55A | 0.7632 | 0.3105 | 0.6759 | 0.041* | |
C56 | 0.7239 (3) | 0.24097 (11) | 0.6533 (2) | 0.0253 (7) | |
H56A | 0.7070 | 0.2430 | 0.5891 | 0.030* | |
C61 | 0.7739 (2) | 0.09965 (11) | 0.6643 (2) | 0.0188 (6) | |
C62 | 0.8617 (3) | 0.10180 (12) | 0.7407 (2) | 0.0276 (8) | |
H62A | 0.8698 | 0.1290 | 0.7784 | 0.033* | |
C63 | 0.9383 (3) | 0.06450 (13) | 0.7629 (2) | 0.0347 (9) | |
H63A | 0.9988 | 0.0665 | 0.8154 | 0.042* | |
C64 | 0.9272 (3) | 0.02471 (12) | 0.7095 (3) | 0.0325 (8) | |
H64A | 0.9789 | −0.0010 | 0.7257 | 0.039* | |
C65 | 0.8408 (3) | 0.02224 (12) | 0.6323 (2) | 0.0288 (8) | |
H65A | 0.8338 | −0.0049 | 0.5944 | 0.035* | |
C66 | 0.7643 (3) | 0.05929 (11) | 0.6102 (2) | 0.0251 (7) | |
H66A | 0.7043 | 0.0572 | 0.5574 | 0.030* | |
C71 | 0.6907 (3) | 0.16080 (10) | 0.5173 (2) | 0.0194 (7) | |
C72 | 0.6025 (3) | 0.17645 (11) | 0.4465 (2) | 0.0250 (7) | |
H72A | 0.5255 | 0.1759 | 0.4529 | 0.030* | |
C73 | 0.6273 (3) | 0.19270 (12) | 0.3670 (2) | 0.0313 (8) | |
H73A | 0.5670 | 0.2035 | 0.3194 | 0.038* | |
C74 | 0.7389 (3) | 0.19338 (11) | 0.3560 (2) | 0.0294 (8) | |
H74A | 0.7553 | 0.2050 | 0.3015 | 0.035* | |
C75 | 0.8262 (3) | 0.17702 (11) | 0.4251 (2) | 0.0280 (8) | |
H75A | 0.9028 | 0.1768 | 0.4177 | 0.034* | |
C76 | 0.8021 (3) | 0.16097 (11) | 0.5048 (2) | 0.0232 (7) | |
H76A | 0.8627 | 0.1499 | 0.5520 | 0.028* | |
C1S | 0.9691 (4) | 0.18430 (15) | 0.0824 (3) | 0.0570 (13) | |
H1SA | 1.0533 | 0.1853 | 0.0898 | 0.068* | |
H1SB | 0.9380 | 0.2153 | 0.0581 | 0.068* | |
Cl1S | 0.93757 (12) | 0.17557 (5) | 0.18780 (9) | 0.0747 (4) | |
Cl2S | 0.91231 (13) | 0.13976 (5) | 0.00418 (10) | 0.0821 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.01476 (13) | 0.01473 (12) | 0.01563 (12) | −0.00004 (10) | 0.00213 (8) | 0.00024 (10) |
P1 | 0.0164 (4) | 0.0184 (4) | 0.0174 (4) | −0.0008 (3) | 0.0029 (3) | 0.0010 (3) |
P2 | 0.0163 (4) | 0.0169 (4) | 0.0173 (4) | −0.0006 (3) | 0.0033 (3) | 0.0005 (3) |
Cl1 | 0.0250 (4) | 0.0198 (4) | 0.0244 (4) | 0.0042 (3) | 0.0026 (3) | 0.0042 (3) |
Cl2 | 0.0235 (4) | 0.0236 (4) | 0.0183 (4) | −0.0011 (3) | 0.0040 (3) | −0.0026 (3) |
N1 | 0.0140 (13) | 0.0176 (13) | 0.0174 (13) | −0.0019 (10) | 0.0020 (10) | −0.0029 (10) |
N2 | 0.0148 (13) | 0.0149 (12) | 0.0186 (13) | −0.0019 (10) | 0.0012 (10) | 0.0004 (10) |
C1 | 0.0161 (15) | 0.0151 (14) | 0.0211 (15) | −0.0025 (12) | 0.0047 (11) | −0.0012 (13) |
C2 | 0.0231 (18) | 0.0228 (16) | 0.0193 (16) | 0.0006 (13) | 0.0034 (13) | 0.0012 (13) |
C3 | 0.0182 (17) | 0.0233 (16) | 0.0239 (17) | −0.0026 (13) | 0.0040 (13) | −0.0017 (13) |
C4 | 0.0268 (18) | 0.0174 (15) | 0.0267 (18) | 0.0033 (13) | 0.0082 (13) | −0.0041 (13) |
C5 | 0.0238 (18) | 0.0179 (15) | 0.0218 (17) | 0.0036 (13) | 0.0047 (13) | 0.0026 (13) |
C6 | 0.032 (2) | 0.0259 (18) | 0.0252 (18) | −0.0007 (15) | 0.0090 (14) | −0.0074 (14) |
C7 | 0.047 (3) | 0.038 (2) | 0.030 (2) | −0.0088 (18) | 0.0082 (17) | −0.0112 (17) |
C8 | 0.054 (3) | 0.041 (2) | 0.0193 (19) | 0.0032 (19) | 0.0034 (16) | −0.0076 (16) |
C9 | 0.039 (2) | 0.048 (2) | 0.027 (2) | 0.0025 (18) | 0.0093 (16) | −0.0100 (17) |
C11 | 0.0195 (17) | 0.0178 (15) | 0.0178 (16) | −0.0026 (12) | 0.0052 (12) | −0.0005 (12) |
C12 | 0.0301 (19) | 0.0196 (16) | 0.0172 (16) | 0.0018 (14) | 0.0006 (13) | 0.0003 (13) |
C13 | 0.0291 (19) | 0.0182 (16) | 0.0288 (19) | 0.0032 (14) | 0.0038 (14) | 0.0022 (14) |
C14 | 0.030 (2) | 0.0141 (15) | 0.0305 (19) | 0.0030 (14) | 0.0073 (14) | −0.0015 (14) |
C15 | 0.0222 (18) | 0.0201 (16) | 0.0211 (17) | −0.0050 (13) | 0.0032 (13) | −0.0019 (13) |
C16 | 0.063 (3) | 0.0257 (19) | 0.023 (2) | 0.0177 (18) | −0.0004 (17) | 0.0033 (15) |
C17 | 0.126 (5) | 0.036 (2) | 0.046 (3) | 0.041 (3) | −0.006 (3) | 0.004 (2) |
C18 | 0.073 (4) | 0.054 (3) | 0.075 (4) | 0.024 (3) | −0.032 (3) | 0.004 (3) |
C19 | 0.132 (5) | 0.041 (3) | 0.045 (3) | 0.020 (3) | 0.027 (3) | 0.022 (2) |
C21 | 0.0168 (16) | 0.0178 (16) | 0.0249 (17) | −0.0044 (12) | 0.0073 (12) | −0.0018 (13) |
C22 | 0.0217 (18) | 0.0297 (19) | 0.0266 (18) | −0.0014 (14) | 0.0074 (13) | −0.0002 (14) |
C23 | 0.034 (2) | 0.0326 (19) | 0.029 (2) | −0.0084 (16) | 0.0100 (15) | −0.0057 (16) |
C24 | 0.038 (2) | 0.0252 (18) | 0.046 (2) | −0.0012 (16) | 0.0252 (18) | −0.0035 (17) |
C25 | 0.033 (2) | 0.0214 (17) | 0.041 (2) | 0.0046 (15) | 0.0131 (16) | 0.0063 (16) |
C26 | 0.032 (2) | 0.0200 (16) | 0.0253 (18) | 0.0012 (14) | 0.0048 (14) | 0.0028 (14) |
C31 | 0.0127 (16) | 0.0222 (16) | 0.0232 (17) | −0.0029 (12) | −0.0003 (12) | 0.0035 (13) |
C32 | 0.0278 (19) | 0.0282 (18) | 0.0273 (19) | 0.0016 (15) | 0.0070 (14) | 0.0013 (15) |
C33 | 0.040 (2) | 0.0313 (19) | 0.0251 (19) | −0.0012 (16) | 0.0082 (15) | 0.0097 (15) |
C34 | 0.033 (2) | 0.0196 (17) | 0.031 (2) | −0.0032 (14) | −0.0010 (15) | 0.0058 (15) |
C35 | 0.0267 (19) | 0.0226 (17) | 0.031 (2) | −0.0022 (14) | 0.0017 (14) | −0.0008 (15) |
C36 | 0.0225 (18) | 0.0215 (16) | 0.0244 (18) | −0.0045 (13) | 0.0026 (13) | 0.0012 (14) |
C41 | 0.0192 (17) | 0.0181 (15) | 0.0218 (17) | 0.0032 (13) | 0.0001 (12) | −0.0018 (13) |
C42 | 0.0215 (18) | 0.0226 (16) | 0.0245 (18) | 0.0004 (13) | 0.0052 (13) | 0.0019 (14) |
C43 | 0.0157 (17) | 0.0281 (18) | 0.037 (2) | −0.0021 (14) | 0.0027 (14) | −0.0026 (16) |
C44 | 0.026 (2) | 0.0279 (18) | 0.0279 (19) | 0.0006 (15) | −0.0038 (14) | −0.0022 (15) |
C45 | 0.0274 (19) | 0.0331 (19) | 0.0242 (18) | 0.0022 (15) | 0.0015 (14) | 0.0070 (15) |
C46 | 0.0159 (16) | 0.0285 (18) | 0.0272 (18) | 0.0008 (14) | 0.0026 (12) | 0.0029 (15) |
C51 | 0.0155 (16) | 0.0217 (16) | 0.0268 (18) | −0.0011 (13) | 0.0047 (12) | −0.0021 (13) |
C52 | 0.027 (2) | 0.0306 (19) | 0.0257 (19) | −0.0055 (15) | 0.0072 (14) | −0.0013 (15) |
C53 | 0.0230 (19) | 0.045 (2) | 0.0251 (19) | −0.0057 (16) | 0.0065 (14) | −0.0106 (16) |
C54 | 0.027 (2) | 0.030 (2) | 0.044 (2) | −0.0076 (15) | 0.0085 (16) | −0.0160 (17) |
C55 | 0.038 (2) | 0.0210 (18) | 0.046 (2) | −0.0058 (15) | 0.0131 (17) | −0.0041 (16) |
C56 | 0.0273 (19) | 0.0210 (17) | 0.0290 (19) | 0.0004 (14) | 0.0095 (14) | −0.0015 (14) |
C61 | 0.0137 (16) | 0.0212 (15) | 0.0216 (16) | 0.0000 (12) | 0.0040 (12) | 0.0011 (13) |
C62 | 0.0226 (19) | 0.0279 (18) | 0.0300 (19) | 0.0005 (14) | 0.0012 (14) | −0.0028 (15) |
C63 | 0.0220 (19) | 0.042 (2) | 0.033 (2) | 0.0039 (16) | −0.0069 (15) | 0.0047 (17) |
C64 | 0.024 (2) | 0.0297 (19) | 0.044 (2) | 0.0076 (15) | 0.0084 (16) | 0.0090 (17) |
C65 | 0.0248 (19) | 0.0276 (18) | 0.035 (2) | 0.0063 (14) | 0.0092 (15) | 0.0004 (15) |
C66 | 0.0206 (18) | 0.0282 (18) | 0.0254 (18) | 0.0018 (14) | 0.0030 (13) | 0.0008 (14) |
C71 | 0.0256 (18) | 0.0161 (15) | 0.0171 (16) | −0.0041 (13) | 0.0063 (12) | −0.0022 (12) |
C72 | 0.0241 (18) | 0.0259 (17) | 0.0260 (18) | −0.0010 (14) | 0.0076 (13) | 0.0012 (14) |
C73 | 0.038 (2) | 0.0331 (19) | 0.0203 (18) | −0.0014 (16) | 0.0016 (15) | 0.0041 (15) |
C74 | 0.042 (2) | 0.0272 (18) | 0.0224 (18) | −0.0057 (16) | 0.0146 (15) | 0.0000 (14) |
C75 | 0.031 (2) | 0.0226 (17) | 0.035 (2) | −0.0049 (15) | 0.0163 (15) | −0.0061 (15) |
C76 | 0.0232 (18) | 0.0243 (17) | 0.0228 (17) | −0.0018 (13) | 0.0069 (13) | −0.0006 (14) |
C1S | 0.048 (3) | 0.052 (3) | 0.068 (3) | 0.002 (2) | 0.008 (2) | 0.015 (2) |
Cl1S | 0.0762 (10) | 0.0873 (10) | 0.0512 (8) | 0.0065 (7) | −0.0055 (6) | 0.0198 (7) |
Cl2S | 0.1010 (12) | 0.0662 (8) | 0.0739 (10) | 0.0097 (8) | 0.0086 (8) | −0.0046 (7) |
Ru1—N1 | 2.040 (2) | C24—H24A | 0.9500 |
Ru1—N2 | 2.046 (2) | C25—C26 | 1.386 (5) |
Ru1—P2 | 2.3730 (8) | C25—H25A | 0.9500 |
Ru1—P1 | 2.3744 (9) | C26—H26A | 0.9500 |
Ru1—Cl2 | 2.4470 (8) | C31—C32 | 1.389 (4) |
Ru1—Cl1 | 2.4567 (8) | C31—C36 | 1.391 (4) |
P1—C41 | 1.831 (3) | C32—C33 | 1.390 (4) |
P1—C21 | 1.842 (3) | C32—H32A | 0.9500 |
P1—C31 | 1.843 (3) | C33—C34 | 1.373 (5) |
P2—C71 | 1.832 (3) | C33—H33A | 0.9500 |
P2—C61 | 1.840 (3) | C34—C35 | 1.373 (5) |
P2—C51 | 1.845 (3) | C34—H34A | 0.9500 |
N1—C5 | 1.342 (4) | C35—C36 | 1.391 (4) |
N1—C1 | 1.360 (4) | C35—H35A | 0.9500 |
N2—C15 | 1.342 (4) | C36—H36A | 0.9500 |
N2—C11 | 1.356 (4) | C41—C46 | 1.382 (4) |
C1—C2 | 1.379 (4) | C41—C42 | 1.396 (4) |
C1—C11 | 1.472 (4) | C42—C43 | 1.395 (4) |
C2—C3 | 1.385 (4) | C42—H42A | 0.9500 |
C2—H2A | 0.9500 | C43—C44 | 1.378 (5) |
C3—C4 | 1.391 (4) | C43—H43A | 0.9500 |
C3—C6 | 1.523 (4) | C44—C45 | 1.375 (4) |
C4—C5 | 1.373 (4) | C44—H44A | 0.9500 |
C4—H4A | 0.9500 | C45—C46 | 1.397 (4) |
C5—H5A | 0.9500 | C45—H45A | 0.9500 |
C6—C8 | 1.525 (5) | C46—H46A | 0.9500 |
C6—C7 | 1.529 (5) | C51—C52 | 1.391 (4) |
C6—C9 | 1.529 (5) | C51—C56 | 1.398 (4) |
C7—H7A | 0.9800 | C52—C53 | 1.387 (5) |
C7—H7B | 0.9800 | C52—H52A | 0.9500 |
C7—H7C | 0.9800 | C53—C54 | 1.374 (5) |
C8—H8A | 0.9800 | C53—H53A | 0.9500 |
C8—H8B | 0.9800 | C54—C55 | 1.367 (5) |
C8—H8C | 0.9800 | C54—H54A | 0.9500 |
C9—H9A | 0.9800 | C55—C56 | 1.388 (4) |
C9—H9B | 0.9800 | C55—H55A | 0.9500 |
C9—H9C | 0.9800 | C56—H56A | 0.9500 |
C11—C12 | 1.376 (4) | C61—C62 | 1.379 (4) |
C12—C13 | 1.395 (4) | C61—C66 | 1.394 (4) |
C12—H12A | 0.9500 | C62—C63 | 1.389 (5) |
C13—C14 | 1.380 (4) | C62—H62A | 0.9500 |
C13—C16 | 1.528 (4) | C63—C64 | 1.375 (5) |
C14—C15 | 1.382 (4) | C63—H63A | 0.9500 |
C14—H14A | 0.9500 | C64—C65 | 1.379 (5) |
C15—H15A | 0.9500 | C64—H64A | 0.9500 |
C16—C18 | 1.508 (6) | C65—C66 | 1.382 (4) |
C16—C17 | 1.517 (5) | C65—H65A | 0.9500 |
C16—C19 | 1.543 (6) | C66—H66A | 0.9500 |
C17—H17A | 0.9800 | C71—C76 | 1.390 (4) |
C17—H17B | 0.9800 | C71—C72 | 1.398 (4) |
C17—H17C | 0.9800 | C72—C73 | 1.383 (5) |
C18—H18A | 0.9800 | C72—H72A | 0.9500 |
C18—H18B | 0.9800 | C73—C74 | 1.384 (5) |
C18—H18C | 0.9800 | C73—H73A | 0.9500 |
C19—H19A | 0.9800 | C74—C75 | 1.382 (5) |
C19—H19B | 0.9800 | C74—H74A | 0.9500 |
C19—H19C | 0.9800 | C75—C76 | 1.382 (4) |
C21—C26 | 1.387 (4) | C75—H75A | 0.9500 |
C21—C22 | 1.390 (4) | C76—H76A | 0.9500 |
C22—C23 | 1.391 (5) | C1S—Cl1S | 1.740 (5) |
C22—H22A | 0.9500 | C1S—Cl2S | 1.758 (5) |
C23—C24 | 1.385 (5) | C1S—H1SA | 0.9900 |
C23—H23A | 0.9500 | C1S—H1SB | 0.9900 |
C24—C25 | 1.377 (5) | ||
N1—Ru1—N2 | 79.32 (10) | C22—C21—P1 | 120.6 (2) |
N1—Ru1—P2 | 90.72 (7) | C21—C22—C23 | 121.1 (3) |
N2—Ru1—P2 | 90.09 (7) | C21—C22—H22A | 119.4 |
N1—Ru1—P1 | 91.43 (7) | C23—C22—H22A | 119.4 |
N2—Ru1—P1 | 91.63 (7) | C24—C23—C22 | 120.0 (3) |
P2—Ru1—P1 | 177.47 (3) | C24—C23—H23A | 120.0 |
N1—Ru1—Cl2 | 173.26 (7) | C22—C23—H23A | 120.0 |
N2—Ru1—Cl2 | 94.04 (7) | C25—C24—C23 | 119.4 (3) |
P2—Ru1—Cl2 | 88.12 (3) | C25—C24—H24A | 120.3 |
P1—Ru1—Cl2 | 89.90 (3) | C23—C24—H24A | 120.3 |
N1—Ru1—Cl1 | 92.32 (7) | C24—C25—C26 | 120.4 (3) |
N2—Ru1—Cl1 | 171.63 (7) | C24—C25—H25A | 119.8 |
P2—Ru1—Cl1 | 89.75 (3) | C26—C25—H25A | 119.8 |
P1—Ru1—Cl1 | 88.82 (3) | C25—C26—C21 | 121.3 (3) |
Cl2—Ru1—Cl1 | 94.32 (3) | C25—C26—H26A | 119.3 |
C41—P1—C21 | 101.57 (14) | C21—C26—H26A | 119.3 |
C41—P1—C31 | 100.49 (14) | C32—C31—C36 | 118.6 (3) |
C21—P1—C31 | 104.32 (14) | C32—C31—P1 | 125.7 (3) |
C41—P1—Ru1 | 119.11 (11) | C36—C31—P1 | 115.7 (2) |
C21—P1—Ru1 | 115.69 (10) | C31—C32—C33 | 120.2 (3) |
C31—P1—Ru1 | 113.46 (10) | C31—C32—H32A | 119.9 |
C71—P2—C61 | 100.27 (14) | C33—C32—H32A | 119.9 |
C71—P2—C51 | 101.31 (14) | C34—C33—C32 | 120.6 (3) |
C61—P2—C51 | 105.03 (14) | C34—C33—H33A | 119.7 |
C71—P2—Ru1 | 119.75 (10) | C32—C33—H33A | 119.7 |
C61—P2—Ru1 | 113.34 (10) | C35—C34—C33 | 119.8 (3) |
C51—P2—Ru1 | 115.02 (11) | C35—C34—H34A | 120.1 |
C5—N1—C1 | 117.3 (3) | C33—C34—H34A | 120.1 |
C5—N1—Ru1 | 126.9 (2) | C34—C35—C36 | 120.1 (3) |
C1—N1—Ru1 | 115.79 (19) | C34—C35—H35A | 119.9 |
C15—N2—C11 | 117.1 (3) | C36—C35—H35A | 119.9 |
C15—N2—Ru1 | 127.5 (2) | C31—C36—C35 | 120.6 (3) |
C11—N2—Ru1 | 115.35 (19) | C31—C36—H36A | 119.7 |
N1—C1—C2 | 121.7 (3) | C35—C36—H36A | 119.7 |
N1—C1—C11 | 114.4 (3) | C46—C41—C42 | 119.4 (3) |
C2—C1—C11 | 123.9 (3) | C46—C41—P1 | 121.3 (2) |
C1—C2—C3 | 121.4 (3) | C42—C41—P1 | 119.2 (2) |
C1—C2—H2A | 119.3 | C43—C42—C41 | 120.2 (3) |
C3—C2—H2A | 119.3 | C43—C42—H42A | 119.9 |
C2—C3—C4 | 115.8 (3) | C41—C42—H42A | 119.9 |
C2—C3—C6 | 122.6 (3) | C44—C43—C42 | 119.6 (3) |
C4—C3—C6 | 121.5 (3) | C44—C43—H43A | 120.2 |
C5—C4—C3 | 120.8 (3) | C42—C43—H43A | 120.2 |
C5—C4—H4A | 119.6 | C45—C44—C43 | 120.7 (3) |
C3—C4—H4A | 119.6 | C45—C44—H44A | 119.7 |
N1—C5—C4 | 122.9 (3) | C43—C44—H44A | 119.7 |
N1—C5—H5A | 118.5 | C44—C45—C46 | 120.1 (3) |
C4—C5—H5A | 118.5 | C44—C45—H45A | 120.0 |
C3—C6—C8 | 112.4 (3) | C46—C45—H45A | 120.0 |
C3—C6—C7 | 108.9 (3) | C41—C46—C45 | 120.1 (3) |
C8—C6—C7 | 108.7 (3) | C41—C46—H46A | 120.0 |
C3—C6—C9 | 109.3 (3) | C45—C46—H46A | 120.0 |
C8—C6—C9 | 107.6 (3) | C52—C51—C56 | 117.6 (3) |
C7—C6—C9 | 110.0 (3) | C52—C51—P2 | 121.6 (2) |
C6—C7—H7A | 109.5 | C56—C51—P2 | 120.7 (2) |
C6—C7—H7B | 109.5 | C53—C52—C51 | 121.7 (3) |
H7A—C7—H7B | 109.5 | C53—C52—H52A | 119.2 |
C6—C7—H7C | 109.5 | C51—C52—H52A | 119.2 |
H7A—C7—H7C | 109.5 | C54—C53—C52 | 119.6 (3) |
H7B—C7—H7C | 109.5 | C54—C53—H53A | 120.2 |
C6—C8—H8A | 109.5 | C52—C53—H53A | 120.2 |
C6—C8—H8B | 109.5 | C55—C54—C53 | 119.9 (3) |
H8A—C8—H8B | 109.5 | C55—C54—H54A | 120.1 |
C6—C8—H8C | 109.5 | C53—C54—H54A | 120.1 |
H8A—C8—H8C | 109.5 | C54—C55—C56 | 121.0 (3) |
H8B—C8—H8C | 109.5 | C54—C55—H55A | 119.5 |
C6—C9—H9A | 109.5 | C56—C55—H55A | 119.5 |
C6—C9—H9B | 109.5 | C55—C56—C51 | 120.2 (3) |
H9A—C9—H9B | 109.5 | C55—C56—H56A | 119.9 |
C6—C9—H9C | 109.5 | C51—C56—H56A | 119.9 |
H9A—C9—H9C | 109.5 | C62—C61—C66 | 118.4 (3) |
H9B—C9—H9C | 109.5 | C62—C61—P2 | 126.2 (2) |
N2—C11—C12 | 121.9 (3) | C66—C61—P2 | 115.4 (2) |
N2—C11—C1 | 115.0 (3) | C61—C62—C63 | 120.5 (3) |
C12—C11—C1 | 123.0 (3) | C61—C62—H62A | 119.8 |
C11—C12—C13 | 121.3 (3) | C63—C62—H62A | 119.8 |
C11—C12—H12A | 119.4 | C64—C63—C62 | 120.5 (3) |
C13—C12—H12A | 119.4 | C64—C63—H63A | 119.7 |
C14—C13—C12 | 116.0 (3) | C62—C63—H63A | 119.7 |
C14—C13—C16 | 124.4 (3) | C63—C64—C65 | 119.7 (3) |
C12—C13—C16 | 119.6 (3) | C63—C64—H64A | 120.2 |
C13—C14—C15 | 120.5 (3) | C65—C64—H64A | 120.2 |
C13—C14—H14A | 119.7 | C64—C65—C66 | 119.8 (3) |
C15—C14—H14A | 119.7 | C64—C65—H65A | 120.1 |
N2—C15—C14 | 123.2 (3) | C66—C65—H65A | 120.1 |
N2—C15—H15A | 118.4 | C65—C66—C61 | 121.0 (3) |
C14—C15—H15A | 118.4 | C65—C66—H66A | 119.5 |
C18—C16—C17 | 110.2 (4) | C61—C66—H66A | 119.5 |
C18—C16—C13 | 109.7 (3) | C76—C71—C72 | 118.5 (3) |
C17—C16—C13 | 111.7 (3) | C76—C71—P2 | 120.4 (2) |
C18—C16—C19 | 108.4 (4) | C72—C71—P2 | 121.0 (3) |
C17—C16—C19 | 108.2 (4) | C73—C72—C71 | 120.1 (3) |
C13—C16—C19 | 108.6 (3) | C73—C72—H72A | 120.0 |
C16—C17—H17A | 109.5 | C71—C72—H72A | 120.0 |
C16—C17—H17B | 109.5 | C72—C73—C74 | 120.8 (3) |
H17A—C17—H17B | 109.5 | C72—C73—H73A | 119.6 |
C16—C17—H17C | 109.5 | C74—C73—H73A | 119.6 |
H17A—C17—H17C | 109.5 | C75—C74—C73 | 119.4 (3) |
H17B—C17—H17C | 109.5 | C75—C74—H74A | 120.3 |
C16—C18—H18A | 109.5 | C73—C74—H74A | 120.3 |
C16—C18—H18B | 109.5 | C76—C75—C74 | 120.1 (3) |
H18A—C18—H18B | 109.5 | C76—C75—H75A | 120.0 |
C16—C18—H18C | 109.5 | C74—C75—H75A | 120.0 |
H18A—C18—H18C | 109.5 | C75—C76—C71 | 121.1 (3) |
H18B—C18—H18C | 109.5 | C75—C76—H76A | 119.4 |
C16—C19—H19A | 109.5 | C71—C76—H76A | 119.4 |
C16—C19—H19B | 109.5 | Cl1S—C1S—Cl2S | 112.7 (3) |
H19A—C19—H19B | 109.5 | Cl1S—C1S—H1SA | 109.0 |
C16—C19—H19C | 109.5 | Cl2S—C1S—H1SA | 109.0 |
H19A—C19—H19C | 109.5 | Cl1S—C1S—H1SB | 109.0 |
H19B—C19—H19C | 109.5 | Cl2S—C1S—H1SB | 109.0 |
C26—C21—C22 | 117.8 (3) | H1SA—C1S—H1SB | 107.8 |
C26—C21—P1 | 121.5 (2) |