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The title compound [RuCl2(C33H44N3O)] is an example of a new generation of N,N-dialkyl metallocomplex ruthenium catalysts with an N→Ru coordination bond in a six-membered chelate ring.
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989023010381/tx2079sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2056989023010381/tx2079Isup2.hkl |
CCDC reference: 2311600
Key indicators
Structure: I- Single-crystal X-ray study
- T = 100 K
- Mean
(C-C) = 0.003 Å
- Disorder in main residue
- R factor = 0.035
- wR factor = 0.079
- Data-to-parameter ratio = 23.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 4.1 Ratio PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 5.1 Ratio PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 6 Note 1 1 0, -1 0 1, -1 1 1, 0 1 1, 1 0 1, 0 0 2, PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 5 Report 2 0 0, -7 10 1, -1 1 2, -1 0 3, -6 3 8,
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 21 Note PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 9 Report PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 5 Report PLAT230_ALERT_2_G Hirshfeld Test Diff for C24 --C25 . 7.0 s.u. PLAT230_ALERT_2_G Hirshfeld Test Diff for C24 --C25A . 6.5 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ru1 --Cl1 . 6.7 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ru1 --C2 . 5.2 s.u. PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 23% Note PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C14 Check PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O1A . 133.5 Degree PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 1 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 39 Note PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary . Please Do ! PLAT899_ALERT_4_G SHELXL2018 is Deprecated and Succeeded by SHELXL 2019/3 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 53 Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 7 Note 0 0 2, 1 0 1, 0 1 1, -1 0 1, -1 1 2, -6 3 8, -7 10 1, PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 6 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Computing details top
[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(2-{[(2-methoxyethyl)(methyl)amino]methyl}benzylidene)ruthenium top
Crystal data top
[RuCl2(C21H26N2)(C12H17NO)] | F(000) = 1392 |
Mr = 669.67 | Dx = 1.412 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 13.6801 (13) Å | Cell parameters from 9880 reflections |
b = 10.7078 (11) Å | θ = 2.4–29.8° |
c = 22.035 (2) Å | µ = 0.70 mm−1 |
β = 102.553 (4)° | T = 100 K |
V = 3150.6 (5) Å3 | Bulk, dark green |
Z = 4 | 0.40 × 0.36 × 0.24 mm |
Data collection top
Bruker Kappa APEXII area-detector diffractometer | 7087 reflections with I > 2σ(I) |
φ and ω scans | Rint = 0.049 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | θmax = 30.2°, θmin = 2.7° |
Tmin = 0.679, Tmax = 0.746 | h = −19→18 |
54060 measured reflections | k = −15→15 |
9279 independent reflections | l = −31→31 |
Refinement top
Refinement on F2 | 460 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.032 | H-atom parameters constrained |
wR(F2) = 0.070 | w = 1/[σ2(Fo2) + (0.023P)2 + 2.0327P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
9279 reflections | Δρmax = 0.43 e Å−3 |
493 parameters | Δρmin = −0.58 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Ru1 | 0.99437 (2) | 0.50148 (2) | 0.24032 (2) | 0.01454 (4) | |
Cl1 | 0.88778 (4) | 0.56961 (5) | 0.30419 (2) | 0.02505 (10) | |
Cl2 | 1.13328 (6) | 0.40424 (9) | 0.21357 (6) | 0.02561 (19) | 0.889 (2) |
Cl2' | 1.1181 (6) | 0.3787 (9) | 0.2073 (5) | 0.02561 (19) | 0.111 (2) |
N1 | 0.87352 (12) | 0.29680 (14) | 0.15568 (7) | 0.0189 (3) | |
N3 | 0.92109 (12) | 0.24251 (14) | 0.25209 (7) | 0.0195 (3) | |
C2 | 0.91734 (13) | 0.33997 (17) | 0.21276 (8) | 0.0166 (3) | |
C4 | 0.88154 (17) | 0.12448 (18) | 0.22184 (9) | 0.0287 (5) | |
H4A | 0.826509 | 0.091262 | 0.239829 | 0.034* | |
H4B | 0.934834 | 0.060604 | 0.225599 | 0.034* | |
C5 | 0.84371 (16) | 0.16398 (18) | 0.15466 (9) | 0.0252 (4) | |
H5A | 0.875913 | 0.114799 | 0.126348 | 0.030* | |
H5B | 0.770126 | 0.154553 | 0.141719 | 0.030* | |
C6 | 0.83979 (14) | 0.36710 (17) | 0.09962 (8) | 0.0194 (4) | |
C7 | 0.89679 (16) | 0.36545 (18) | 0.05392 (9) | 0.0240 (4) | |
C8 | 0.86167 (16) | 0.4348 (2) | −0.00026 (9) | 0.0279 (4) | |
H8 | 0.899326 | 0.435288 | −0.031761 | 0.034* | |
C9 | 0.77363 (16) | 0.5029 (2) | −0.00927 (9) | 0.0273 (4) | |
C10 | 0.71724 (15) | 0.49803 (19) | 0.03628 (9) | 0.0252 (4) | |
H10 | 0.655536 | 0.542040 | 0.029767 | 0.030* | |
C11 | 0.74867 (14) | 0.43064 (18) | 0.09096 (8) | 0.0212 (4) | |
C12 | 0.99271 (17) | 0.2928 (2) | 0.06261 (10) | 0.0341 (5) | |
H12A | 0.977475 | 0.203641 | 0.056460 | 0.051* | |
H12B | 1.032465 | 0.306377 | 0.104767 | 0.051* | |
H12C | 1.030801 | 0.320867 | 0.032265 | 0.051* | |
C13 | 0.73922 (19) | 0.5826 (2) | −0.06635 (10) | 0.0393 (6) | |
H13A | 0.752868 | 0.670631 | −0.055536 | 0.059* | |
H13B | 0.667152 | 0.570936 | −0.082252 | 0.059* | |
H13C | 0.775299 | 0.558099 | −0.098330 | 0.059* | |
C14 | 0.68862 (15) | 0.4321 (2) | 0.14068 (9) | 0.0269 (4) | |
H14A | 0.627324 | 0.480823 | 0.126258 | 0.040* | |
H14B | 0.728444 | 0.470074 | 0.178534 | 0.040* | |
H14C | 0.670993 | 0.346359 | 0.149608 | 0.040* | |
C15 | 0.94359 (15) | 0.24718 (17) | 0.31907 (8) | 0.0207 (4) | |
C16 | 0.86644 (15) | 0.27982 (18) | 0.34872 (9) | 0.0236 (4) | |
C17 | 0.88825 (17) | 0.2812 (2) | 0.41338 (9) | 0.0308 (5) | |
H17 | 0.837725 | 0.306289 | 0.434364 | 0.037* | |
C18 | 0.98179 (18) | 0.2470 (2) | 0.44827 (10) | 0.0347 (5) | |
C19 | 1.05376 (17) | 0.2080 (2) | 0.41729 (10) | 0.0332 (5) | |
H19 | 1.116853 | 0.180996 | 0.440809 | 0.040* | |
C20 | 1.03692 (16) | 0.20690 (19) | 0.35252 (9) | 0.0265 (4) | |
C21 | 0.76253 (15) | 0.3087 (2) | 0.31286 (10) | 0.0292 (5) | |
H21A | 0.728626 | 0.230919 | 0.296992 | 0.044* | |
H21B | 0.766193 | 0.363879 | 0.277941 | 0.044* | |
H21C | 0.724905 | 0.350150 | 0.340223 | 0.044* | |
C22 | 1.0032 (2) | 0.2503 (3) | 0.51858 (11) | 0.0548 (8) | |
H22A | 1.033192 | 0.170881 | 0.535167 | 0.082* | |
H22B | 0.940564 | 0.263588 | 0.532379 | 0.082* | |
H22C | 1.049749 | 0.318708 | 0.533720 | 0.082* | |
C23 | 1.11778 (17) | 0.1615 (2) | 0.32081 (11) | 0.0373 (5) | |
H23A | 1.106250 | 0.073384 | 0.309524 | 0.056* | |
H23B | 1.183329 | 0.170749 | 0.349152 | 0.056* | |
H23C | 1.116202 | 0.211009 | 0.283198 | 0.056* | |
N2 | 1.09671 (18) | 0.6647 (2) | 0.27615 (12) | 0.0244 (5) | 0.889 (2) |
C24 | 1.14556 (18) | 0.7073 (2) | 0.22554 (12) | 0.0311 (6) | 0.889 (2) |
H24A | 1.180705 | 0.635577 | 0.211559 | 0.037* | 0.889 (2) |
H24B | 1.196507 | 0.771195 | 0.242478 | 0.037* | 0.889 (2) |
C25 | 1.07400 (18) | 0.7610 (2) | 0.17056 (12) | 0.0290 (5) | 0.889 (2) |
C26 | 1.1015 (2) | 0.8680 (2) | 0.14238 (14) | 0.0432 (7) | 0.889 (2) |
H26 | 1.163691 | 0.906832 | 0.159698 | 0.052* | 0.889 (2) |
C27 | 1.0406 (3) | 0.9191 (3) | 0.08989 (17) | 0.0488 (8) | 0.889 (2) |
H27 | 1.061284 | 0.991924 | 0.071474 | 0.059* | 0.889 (2) |
C28 | 0.9496 (3) | 0.8640 (3) | 0.06428 (15) | 0.0403 (8) | 0.889 (2) |
H28 | 0.907683 | 0.898325 | 0.028052 | 0.048* | 0.889 (2) |
C29 | 0.9199 (2) | 0.7582 (3) | 0.09186 (13) | 0.0276 (6) | 0.889 (2) |
H29 | 0.857368 | 0.720626 | 0.073949 | 0.033* | 0.889 (2) |
C30 | 0.9797 (4) | 0.7052 (3) | 0.14538 (14) | 0.0226 (6) | 0.889 (2) |
C31 | 0.9409 (2) | 0.5948 (3) | 0.17136 (18) | 0.0178 (7) | 0.889 (2) |
H31 | 0.877511 | 0.566781 | 0.148749 | 0.021* | 0.889 (2) |
C32 | 1.04729 (19) | 0.7748 (2) | 0.29788 (13) | 0.0299 (6) | 0.889 (2) |
H32A | 1.095373 | 0.843683 | 0.307309 | 0.045* | 0.889 (2) |
H32B | 1.023770 | 0.752437 | 0.335407 | 0.045* | 0.889 (2) |
H32C | 0.990211 | 0.800737 | 0.265227 | 0.045* | 0.889 (2) |
C33 | 1.18122 (18) | 0.6234 (2) | 0.32777 (13) | 0.0321 (6) | 0.889 (2) |
H33A | 1.218149 | 0.698051 | 0.346998 | 0.039* | 0.889 (2) |
H33B | 1.228189 | 0.571875 | 0.310011 | 0.039* | 0.889 (2) |
C34 | 1.1470 (2) | 0.5491 (3) | 0.37763 (13) | 0.0355 (6) | 0.889 (2) |
H34A | 1.086385 | 0.587242 | 0.387542 | 0.043* | 0.889 (2) |
H34B | 1.131107 | 0.462151 | 0.363592 | 0.043* | 0.889 (2) |
O1 | 1.2275 (2) | 0.5512 (2) | 0.43055 (14) | 0.0521 (7) | 0.889 (2) |
C35 | 1.2131 (3) | 0.4664 (4) | 0.47665 (16) | 0.0668 (11) | 0.889 (2) |
H35A | 1.147148 | 0.480349 | 0.486017 | 0.100* | 0.889 (2) |
H35B | 1.265216 | 0.478992 | 0.514398 | 0.100* | 0.889 (2) |
H35C | 1.216949 | 0.380769 | 0.461615 | 0.100* | 0.889 (2) |
N2' | 1.1124 (14) | 0.6405 (16) | 0.2836 (8) | 0.027 (3) | 0.111 (2) |
C24' | 1.0648 (15) | 0.7630 (16) | 0.2703 (7) | 0.028 (3) | 0.111 (2) |
H24C | 1.108807 | 0.827310 | 0.294428 | 0.034* | 0.111 (2) |
H24D | 1.000941 | 0.763177 | 0.284495 | 0.034* | 0.111 (2) |
C25' | 1.0439 (14) | 0.7977 (14) | 0.2021 (7) | 0.029 (2) | 0.111 (2) |
C26' | 1.0770 (16) | 0.9117 (16) | 0.1837 (8) | 0.037 (3) | 0.111 (2) |
H26' | 1.114195 | 0.966922 | 0.213816 | 0.044* | 0.111 (2) |
C27' | 1.0559 (18) | 0.944 (2) | 0.1216 (9) | 0.039 (3) | 0.111 (2) |
H27' | 1.092008 | 1.010871 | 0.108094 | 0.047* | 0.111 (2) |
C28' | 0.983 (2) | 0.883 (2) | 0.0789 (11) | 0.037 (2) | 0.111 (2) |
H28' | 0.952886 | 0.921149 | 0.040544 | 0.045* | 0.111 (2) |
C29' | 0.9555 (19) | 0.762 (2) | 0.0934 (10) | 0.032 (3) | 0.111 (2) |
H29' | 0.913261 | 0.711548 | 0.063023 | 0.038* | 0.111 (2) |
C30' | 0.992 (4) | 0.717 (3) | 0.1543 (11) | 0.025 (2) | 0.111 (2) |
C31' | 0.958 (3) | 0.594 (3) | 0.1700 (16) | 0.0178 (7) | 0.111 (2) |
H31' | 0.909606 | 0.556218 | 0.138068 | 0.021* | 0.111 (2) |
C32' | 1.2026 (13) | 0.6327 (17) | 0.2576 (10) | 0.034 (4) | 0.111 (2) |
H32D | 1.233756 | 0.550496 | 0.266794 | 0.052* | 0.111 (2) |
H32E | 1.184002 | 0.644708 | 0.212440 | 0.052* | 0.111 (2) |
H32F | 1.250184 | 0.697811 | 0.276145 | 0.052* | 0.111 (2) |
C33' | 1.1427 (16) | 0.6235 (17) | 0.3521 (8) | 0.031 (2) | 0.111 (2) |
H33C | 1.204865 | 0.672026 | 0.367182 | 0.037* | 0.111 (2) |
H33D | 1.090134 | 0.661197 | 0.370847 | 0.037* | 0.111 (2) |
C34' | 1.160 (2) | 0.4947 (19) | 0.3763 (11) | 0.038 (3) | 0.111 (2) |
H34C | 1.098900 | 0.459873 | 0.386468 | 0.046* | 0.111 (2) |
H34D | 1.181367 | 0.439951 | 0.345226 | 0.046* | 0.111 (2) |
O1' | 1.2380 (19) | 0.5042 (18) | 0.4307 (11) | 0.040 (3) | 0.111 (2) |
C35' | 1.253 (2) | 0.391 (2) | 0.4642 (12) | 0.053 (5) | 0.111 (2) |
H35D | 1.306612 | 0.402033 | 0.501224 | 0.080* | 0.111 (2) |
H35E | 1.190802 | 0.368067 | 0.476824 | 0.080* | 0.111 (2) |
H35F | 1.271099 | 0.325597 | 0.437849 | 0.080* | 0.111 (2) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Ru1 | 0.01335 (7) | 0.01573 (7) | 0.01514 (7) | 0.00000 (6) | 0.00443 (5) | −0.00009 (6) |
Cl1 | 0.0265 (2) | 0.0272 (2) | 0.0246 (2) | 0.00392 (19) | 0.01267 (19) | −0.00192 (19) |
Cl2 | 0.0183 (4) | 0.0286 (5) | 0.0318 (4) | 0.0050 (3) | 0.0098 (3) | −0.0013 (3) |
Cl2' | 0.0183 (4) | 0.0286 (5) | 0.0318 (4) | 0.0050 (3) | 0.0098 (3) | −0.0013 (3) |
N1 | 0.0259 (8) | 0.0156 (7) | 0.0162 (8) | −0.0041 (6) | 0.0065 (6) | −0.0008 (6) |
N3 | 0.0259 (9) | 0.0166 (8) | 0.0167 (8) | −0.0034 (6) | 0.0062 (6) | 0.0022 (6) |
C2 | 0.0156 (8) | 0.0193 (9) | 0.0169 (9) | 0.0008 (7) | 0.0079 (7) | 0.0010 (7) |
C4 | 0.0408 (13) | 0.0188 (10) | 0.0259 (11) | −0.0061 (9) | 0.0057 (9) | 0.0018 (8) |
C5 | 0.0372 (12) | 0.0172 (9) | 0.0226 (10) | −0.0085 (8) | 0.0095 (8) | −0.0021 (7) |
C6 | 0.0280 (10) | 0.0170 (9) | 0.0136 (8) | −0.0043 (7) | 0.0051 (7) | −0.0011 (7) |
C7 | 0.0329 (11) | 0.0217 (10) | 0.0191 (10) | −0.0029 (8) | 0.0090 (8) | −0.0027 (7) |
C8 | 0.0375 (12) | 0.0303 (11) | 0.0186 (10) | −0.0058 (9) | 0.0119 (8) | −0.0010 (8) |
C9 | 0.0374 (11) | 0.0270 (10) | 0.0163 (9) | −0.0079 (10) | 0.0029 (8) | −0.0010 (8) |
C10 | 0.0283 (10) | 0.0266 (10) | 0.0182 (9) | −0.0010 (9) | −0.0004 (7) | −0.0007 (8) |
C11 | 0.0255 (10) | 0.0227 (10) | 0.0153 (9) | −0.0063 (8) | 0.0041 (7) | −0.0042 (7) |
C12 | 0.0410 (13) | 0.0385 (13) | 0.0289 (11) | 0.0087 (10) | 0.0206 (10) | 0.0043 (9) |
C13 | 0.0520 (15) | 0.0416 (14) | 0.0220 (11) | −0.0020 (11) | 0.0032 (10) | 0.0080 (10) |
C14 | 0.0245 (10) | 0.0374 (12) | 0.0193 (10) | 0.0006 (9) | 0.0062 (8) | −0.0014 (8) |
C15 | 0.0256 (10) | 0.0204 (9) | 0.0167 (9) | −0.0036 (8) | 0.0061 (7) | 0.0036 (7) |
C16 | 0.0258 (10) | 0.0249 (10) | 0.0212 (10) | −0.0053 (8) | 0.0078 (8) | 0.0037 (8) |
C17 | 0.0349 (12) | 0.0379 (12) | 0.0226 (10) | −0.0018 (10) | 0.0126 (9) | 0.0031 (9) |
C18 | 0.0419 (13) | 0.0426 (13) | 0.0198 (10) | −0.0013 (11) | 0.0070 (9) | 0.0036 (9) |
C19 | 0.0341 (12) | 0.0388 (13) | 0.0231 (11) | 0.0041 (10) | −0.0014 (9) | 0.0100 (9) |
C20 | 0.0302 (11) | 0.0259 (10) | 0.0238 (10) | 0.0020 (8) | 0.0070 (8) | 0.0064 (8) |
C21 | 0.0246 (11) | 0.0367 (12) | 0.0277 (11) | −0.0054 (9) | 0.0087 (8) | 0.0028 (9) |
C22 | 0.0585 (18) | 0.084 (2) | 0.0208 (12) | 0.0085 (15) | 0.0064 (12) | 0.0079 (13) |
C23 | 0.0353 (13) | 0.0426 (13) | 0.0358 (13) | 0.0141 (11) | 0.0114 (10) | 0.0124 (10) |
N2 | 0.0206 (11) | 0.0230 (12) | 0.0281 (11) | −0.0029 (9) | 0.0018 (8) | −0.0048 (9) |
C24 | 0.0252 (12) | 0.0284 (12) | 0.0416 (14) | −0.0114 (10) | 0.0113 (10) | −0.0011 (10) |
C25 | 0.0327 (13) | 0.0228 (11) | 0.0363 (13) | −0.0056 (10) | 0.0178 (10) | 0.0006 (10) |
C26 | 0.0494 (16) | 0.0289 (13) | 0.0576 (18) | −0.0106 (12) | 0.0256 (14) | 0.0059 (12) |
C27 | 0.070 (2) | 0.0288 (15) | 0.058 (2) | −0.0015 (15) | 0.0365 (18) | 0.0157 (14) |
C28 | 0.063 (2) | 0.0300 (15) | 0.0356 (17) | 0.0111 (14) | 0.0279 (14) | 0.0118 (13) |
C29 | 0.0398 (16) | 0.0235 (11) | 0.0250 (12) | 0.0070 (12) | 0.0191 (12) | 0.0043 (9) |
C30 | 0.0277 (19) | 0.0165 (12) | 0.0273 (14) | 0.0006 (10) | 0.0138 (12) | 0.0003 (11) |
C31 | 0.0166 (17) | 0.0179 (9) | 0.0202 (9) | −0.0001 (10) | 0.0066 (11) | −0.0014 (7) |
C32 | 0.0332 (14) | 0.0194 (11) | 0.0349 (14) | −0.0032 (10) | 0.0027 (11) | −0.0090 (10) |
C33 | 0.0214 (12) | 0.0338 (13) | 0.0362 (14) | −0.0044 (10) | −0.0046 (10) | −0.0061 (11) |
C34 | 0.0298 (14) | 0.0379 (16) | 0.0325 (14) | −0.0016 (13) | −0.0071 (11) | −0.0045 (13) |
O1 | 0.0465 (14) | 0.0516 (17) | 0.0440 (12) | −0.0089 (14) | −0.0216 (10) | 0.0068 (14) |
C35 | 0.067 (2) | 0.069 (3) | 0.048 (2) | −0.016 (2) | −0.0226 (18) | 0.0153 (18) |
N2' | 0.025 (4) | 0.027 (4) | 0.031 (4) | −0.007 (4) | 0.008 (4) | −0.006 (4) |
C24' | 0.028 (5) | 0.025 (5) | 0.032 (5) | −0.009 (4) | 0.009 (4) | −0.006 (5) |
C25' | 0.034 (4) | 0.021 (4) | 0.037 (4) | −0.009 (4) | 0.015 (4) | 0.005 (4) |
C26' | 0.045 (5) | 0.025 (5) | 0.044 (5) | −0.008 (5) | 0.017 (5) | 0.005 (5) |
C27' | 0.053 (5) | 0.026 (4) | 0.045 (5) | 0.000 (4) | 0.025 (5) | 0.009 (4) |
C28' | 0.051 (4) | 0.026 (4) | 0.040 (4) | −0.003 (4) | 0.025 (4) | 0.012 (4) |
C29' | 0.041 (5) | 0.025 (4) | 0.034 (4) | 0.000 (5) | 0.017 (5) | 0.000 (4) |
C30' | 0.030 (4) | 0.018 (4) | 0.028 (4) | 0.002 (4) | 0.010 (4) | 0.004 (4) |
C31' | 0.0166 (17) | 0.0179 (9) | 0.0202 (9) | −0.0001 (10) | 0.0066 (11) | −0.0014 (7) |
C32' | 0.028 (7) | 0.020 (7) | 0.054 (8) | −0.008 (6) | 0.005 (7) | −0.002 (7) |
C33' | 0.027 (4) | 0.031 (4) | 0.030 (4) | −0.010 (4) | −0.006 (4) | −0.006 (4) |
C34' | 0.035 (5) | 0.037 (5) | 0.035 (4) | −0.007 (5) | −0.008 (4) | 0.001 (5) |
O1' | 0.034 (5) | 0.041 (6) | 0.036 (5) | −0.008 (5) | −0.014 (4) | 0.008 (5) |
C35' | 0.048 (10) | 0.053 (10) | 0.045 (9) | −0.017 (9) | −0.018 (8) | 0.023 (9) |
Geometric parameters (Å, º) top
Ru1—C31' | 1.81 (3) | N2—C33 | 1.501 (3) |
Ru1—C31 | 1.833 (4) | C24—C25 | 1.497 (3) |
Ru1—C2 | 2.0474 (18) | C24—H24A | 0.9900 |
Ru1—N2' | 2.251 (15) | C24—H24B | 0.9900 |
Ru1—N2 | 2.271 (2) | C25—C26 | 1.393 (3) |
Ru1—Cl2 | 2.3515 (8) | C25—C30 | 1.421 (5) |
Ru1—Cl1 | 2.3519 (5) | C26—C27 | 1.383 (5) |
Ru1—Cl2' | 2.379 (7) | C26—H26 | 0.9500 |
N1—C2 | 1.352 (2) | C27—C28 | 1.382 (5) |
N1—C6 | 1.434 (2) | C27—H27 | 0.9500 |
N1—C5 | 1.478 (2) | C28—C29 | 1.388 (4) |
N3—C2 | 1.350 (2) | C28—H28 | 0.9500 |
N3—C15 | 1.441 (2) | C29—C30 | 1.401 (4) |
N3—C4 | 1.476 (2) | C29—H29 | 0.9500 |
C4—C5 | 1.518 (3) | C30—C31 | 1.462 (3) |
C4—H4A | 0.9900 | C31—H31 | 0.9500 |
C4—H4B | 0.9900 | C32—H32A | 0.9800 |
C5—H5A | 0.9900 | C32—H32B | 0.9800 |
C5—H5B | 0.9900 | C32—H32C | 0.9800 |
C6—C11 | 1.396 (3) | C33—C34 | 1.511 (4) |
C6—C7 | 1.401 (3) | C33—H33A | 0.9900 |
C7—C8 | 1.400 (3) | C33—H33B | 0.9900 |
C7—C12 | 1.502 (3) | C34—O1 | 1.420 (3) |
C8—C9 | 1.384 (3) | C34—H34A | 0.9900 |
C8—H8 | 0.9500 | C34—H34B | 0.9900 |
C9—C10 | 1.393 (3) | O1—C35 | 1.408 (4) |
C9—C13 | 1.508 (3) | C35—H35A | 0.9800 |
C10—C11 | 1.390 (3) | C35—H35B | 0.9800 |
C10—H10 | 0.9500 | C35—H35C | 0.9800 |
C11—C14 | 1.505 (3) | N2'—C24' | 1.465 (17) |
C12—H12A | 0.9800 | N2'—C32' | 1.472 (18) |
C12—H12B | 0.9800 | N2'—C33' | 1.486 (16) |
C12—H12C | 0.9800 | C24'—C25' | 1.514 (15) |
C13—H13A | 0.9800 | C24'—H24C | 0.9900 |
C13—H13B | 0.9800 | C24'—H24D | 0.9900 |
C13—H13C | 0.9800 | C25'—C26' | 1.393 (15) |
C14—H14A | 0.9800 | C25'—C30' | 1.423 (17) |
C14—H14B | 0.9800 | C26'—C27' | 1.380 (17) |
C14—H14C | 0.9800 | C26'—H26' | 0.9500 |
C15—C20 | 1.397 (3) | C27'—C28' | 1.379 (18) |
C15—C16 | 1.401 (3) | C27'—H27' | 0.9500 |
C16—C17 | 1.391 (3) | C28'—C29' | 1.407 (17) |
C16—C21 | 1.501 (3) | C28'—H28' | 0.9500 |
C17—C18 | 1.391 (3) | C29'—C30' | 1.410 (16) |
C17—H17 | 0.9500 | C29'—H29' | 0.9500 |
C18—C19 | 1.379 (3) | C30'—C31' | 1.465 (17) |
C18—C22 | 1.513 (3) | C31'—H31' | 0.9500 |
C19—C20 | 1.396 (3) | C32'—H32D | 0.9800 |
C19—H19 | 0.9500 | C32'—H32E | 0.9800 |
C20—C23 | 1.511 (3) | C32'—H32F | 0.9800 |
C21—H21A | 0.9800 | C33'—C34' | 1.480 (16) |
C21—H21B | 0.9800 | C33'—H33C | 0.9900 |
C21—H21C | 0.9800 | C33'—H33D | 0.9900 |
C22—H22A | 0.9800 | C34'—O1' | 1.421 (17) |
C22—H22B | 0.9800 | C34'—H34C | 0.9900 |
C22—H22C | 0.9800 | C34'—H34D | 0.9900 |
C23—H23A | 0.9800 | O1'—C35' | 1.407 (17) |
C23—H23B | 0.9800 | C35'—H35D | 0.9800 |
C23—H23C | 0.9800 | C35'—H35E | 0.9800 |
N2—C32 | 1.489 (3) | C35'—H35F | 0.9800 |
N2—C24 | 1.491 (4) | ||
C31'—Ru1—C2 | 100.5 (8) | C24—N2—C33 | 105.1 (2) |
C31—Ru1—C2 | 97.33 (11) | C32—N2—Ru1 | 115.62 (17) |
C31'—Ru1—N2' | 92.1 (8) | C24—N2—Ru1 | 108.54 (16) |
C2—Ru1—N2' | 163.8 (5) | C33—N2—Ru1 | 110.59 (15) |
C31—Ru1—N2 | 88.48 (11) | N2—C24—C25 | 113.7 (2) |
C2—Ru1—N2 | 172.68 (8) | N2—C24—H24A | 108.8 |
C31—Ru1—Cl2 | 103.42 (13) | C25—C24—H24A | 108.8 |
C2—Ru1—Cl2 | 86.77 (5) | N2—C24—H24B | 108.8 |
N2—Ru1—Cl2 | 87.55 (7) | C25—C24—H24B | 108.8 |
C31'—Ru1—Cl1 | 104.7 (14) | H24A—C24—H24B | 107.7 |
C31—Ru1—Cl1 | 98.02 (13) | C26—C25—C30 | 118.8 (3) |
C2—Ru1—Cl1 | 95.36 (5) | C26—C25—C24 | 119.0 (2) |
N2'—Ru1—Cl1 | 91.3 (6) | C30—C25—C24 | 122.2 (2) |
N2—Ru1—Cl1 | 88.21 (7) | C27—C26—C25 | 121.8 (3) |
Cl2—Ru1—Cl1 | 158.02 (3) | C27—C26—H26 | 119.1 |
C31'—Ru1—Cl2' | 96.9 (15) | C25—C26—H26 | 119.1 |
C2—Ru1—Cl2' | 78.3 (2) | C28—C27—C26 | 119.8 (3) |
N2'—Ru1—Cl2' | 90.2 (6) | C28—C27—H27 | 120.1 |
Cl1—Ru1—Cl2' | 158.4 (3) | C26—C27—H27 | 120.1 |
C2—N1—C6 | 128.05 (15) | C27—C28—C29 | 119.6 (3) |
C2—N1—C5 | 114.09 (15) | C27—C28—H28 | 120.2 |
C6—N1—C5 | 117.11 (15) | C29—C28—H28 | 120.2 |
C2—N3—C15 | 126.88 (16) | C28—C29—C30 | 121.8 (3) |
C2—N3—C4 | 114.39 (15) | C28—C29—H29 | 119.1 |
C15—N3—C4 | 117.90 (15) | C30—C29—H29 | 119.1 |
N3—C2—N1 | 106.27 (15) | C29—C30—C25 | 118.2 (3) |
N3—C2—Ru1 | 121.14 (13) | C29—C30—C31 | 117.5 (3) |
N1—C2—Ru1 | 131.33 (13) | C25—C30—C31 | 124.3 (3) |
N3—C4—C5 | 102.46 (15) | C30—C31—Ru1 | 130.7 (2) |
N3—C4—H4A | 111.3 | C30—C31—H31 | 114.7 |
C5—C4—H4A | 111.3 | Ru1—C31—H31 | 114.7 |
N3—C4—H4B | 111.3 | N2—C32—H32A | 109.5 |
C5—C4—H4B | 111.3 | N2—C32—H32B | 109.5 |
H4A—C4—H4B | 109.2 | H32A—C32—H32B | 109.5 |
N1—C5—C4 | 102.64 (15) | N2—C32—H32C | 109.5 |
N1—C5—H5A | 111.2 | H32A—C32—H32C | 109.5 |
C4—C5—H5A | 111.2 | H32B—C32—H32C | 109.5 |
N1—C5—H5B | 111.2 | N2—C33—C34 | 113.4 (2) |
C4—C5—H5B | 111.2 | N2—C33—H33A | 108.9 |
H5A—C5—H5B | 109.2 | C34—C33—H33A | 108.9 |
C11—C6—C7 | 121.84 (17) | N2—C33—H33B | 108.9 |
C11—C6—N1 | 118.94 (16) | C34—C33—H33B | 108.9 |
C7—C6—N1 | 119.16 (17) | H33A—C33—H33B | 107.7 |
C8—C7—C6 | 117.70 (19) | O1—C34—C33 | 106.3 (2) |
C8—C7—C12 | 120.82 (18) | O1—C34—H34A | 110.5 |
C6—C7—C12 | 121.48 (18) | C33—C34—H34A | 110.5 |
C9—C8—C7 | 121.88 (19) | O1—C34—H34B | 110.5 |
C9—C8—H8 | 119.1 | C33—C34—H34B | 110.5 |
C7—C8—H8 | 119.1 | H34A—C34—H34B | 108.7 |
C8—C9—C10 | 118.54 (18) | C35—O1—C34 | 112.1 (3) |
C8—C9—C13 | 121.43 (19) | O1—C35—H35A | 109.5 |
C10—C9—C13 | 120.0 (2) | O1—C35—H35B | 109.5 |
C11—C10—C9 | 121.89 (19) | H35A—C35—H35B | 109.5 |
C11—C10—H10 | 119.1 | O1—C35—H35C | 109.5 |
C9—C10—H10 | 119.1 | H35A—C35—H35C | 109.5 |
C10—C11—C6 | 118.04 (18) | H35B—C35—H35C | 109.5 |
C10—C11—C14 | 120.70 (18) | C24'—N2'—C32' | 110.3 (15) |
C6—C11—C14 | 121.18 (17) | C24'—N2'—C33' | 109.1 (15) |
C7—C12—H12A | 109.5 | C32'—N2'—C33' | 108.5 (15) |
C7—C12—H12B | 109.5 | C24'—N2'—Ru1 | 105.1 (11) |
H12A—C12—H12B | 109.5 | C32'—N2'—Ru1 | 112.5 (13) |
C7—C12—H12C | 109.5 | C33'—N2'—Ru1 | 111.4 (12) |
H12A—C12—H12C | 109.5 | N2'—C24'—C25' | 113.5 (15) |
H12B—C12—H12C | 109.5 | N2'—C24'—H24C | 108.9 |
C9—C13—H13A | 109.5 | C25'—C24'—H24C | 108.9 |
C9—C13—H13B | 109.5 | N2'—C24'—H24D | 108.9 |
H13A—C13—H13B | 109.5 | C25'—C24'—H24D | 108.9 |
C9—C13—H13C | 109.5 | H24C—C24'—H24D | 107.7 |
H13A—C13—H13C | 109.5 | C26'—C25'—C30' | 117.1 (15) |
H13B—C13—H13C | 109.5 | C26'—C25'—C24' | 120.1 (14) |
C11—C14—H14A | 109.5 | C30'—C25'—C24' | 122.8 (14) |
C11—C14—H14B | 109.5 | C27'—C26'—C25' | 120.0 (16) |
H14A—C14—H14B | 109.5 | C27'—C26'—H26' | 120.0 |
C11—C14—H14C | 109.5 | C25'—C26'—H26' | 120.0 |
H14A—C14—H14C | 109.5 | C28'—C27'—C26' | 121.3 (17) |
H14B—C14—H14C | 109.5 | C28'—C27'—H27' | 119.3 |
C20—C15—C16 | 121.73 (17) | C26'—C27'—H27' | 119.3 |
C20—C15—N3 | 119.80 (17) | C27'—C28'—C29' | 118.4 (18) |
C16—C15—N3 | 118.11 (17) | C27'—C28'—H28' | 120.8 |
C17—C16—C15 | 117.70 (19) | C29'—C28'—H28' | 120.8 |
C17—C16—C21 | 120.32 (18) | C28'—C29'—C30' | 118.0 (18) |
C15—C16—C21 | 121.95 (17) | C28'—C29'—H29' | 121.0 |
C16—C17—C18 | 122.0 (2) | C30'—C29'—H29' | 121.0 |
C16—C17—H17 | 119.0 | C29'—C30'—C25' | 121.1 (17) |
C18—C17—H17 | 119.0 | C29'—C30'—C31' | 117.7 (18) |
C19—C18—C17 | 118.4 (2) | C25'—C30'—C31' | 120.1 (19) |
C19—C18—C22 | 120.9 (2) | C30'—C31'—Ru1 | 130.8 (19) |
C17—C18—C22 | 120.6 (2) | C30'—C31'—H31' | 114.6 |
C18—C19—C20 | 122.1 (2) | Ru1—C31'—H31' | 114.6 |
C18—C19—H19 | 118.9 | N2'—C32'—H32D | 109.5 |
C20—C19—H19 | 118.9 | N2'—C32'—H32E | 109.5 |
C19—C20—C15 | 117.78 (19) | H32D—C32'—H32E | 109.5 |
C19—C20—C23 | 120.05 (19) | N2'—C32'—H32F | 109.5 |
C15—C20—C23 | 122.17 (18) | H32D—C32'—H32F | 109.5 |
C16—C21—H21A | 109.5 | H32E—C32'—H32F | 109.5 |
C16—C21—H21B | 109.5 | C34'—C33'—N2' | 117.9 (16) |
H21A—C21—H21B | 109.5 | C34'—C33'—H33C | 107.8 |
C16—C21—H21C | 109.5 | N2'—C33'—H33C | 107.8 |
H21A—C21—H21C | 109.5 | C34'—C33'—H33D | 107.8 |
H21B—C21—H21C | 109.5 | N2'—C33'—H33D | 107.8 |
C18—C22—H22A | 109.5 | H33C—C33'—H33D | 107.2 |
C18—C22—H22B | 109.5 | O1'—C34'—C33' | 105.7 (15) |
H22A—C22—H22B | 109.5 | O1'—C34'—H34C | 110.6 |
C18—C22—H22C | 109.5 | C33'—C34'—H34C | 110.6 |
H22A—C22—H22C | 109.5 | O1'—C34'—H34D | 110.6 |
H22B—C22—H22C | 109.5 | C33'—C34'—H34D | 110.6 |
C20—C23—H23A | 109.5 | H34C—C34'—H34D | 108.7 |
C20—C23—H23B | 109.5 | C35'—O1'—C34' | 112.1 (17) |
H23A—C23—H23B | 109.5 | O1'—C35'—H35D | 109.5 |
C20—C23—H23C | 109.5 | O1'—C35'—H35E | 109.5 |
H23A—C23—H23C | 109.5 | H35D—C35'—H35E | 109.5 |
H23B—C23—H23C | 109.5 | O1'—C35'—H35F | 109.5 |
C32—N2—C24 | 107.9 (2) | H35D—C35'—H35F | 109.5 |
C32—N2—C33 | 108.6 (2) | H35E—C35'—H35F | 109.5 |
C15—N3—C2—N1 | −167.34 (17) | C33—N2—C24—C25 | −176.1 (2) |
C4—N3—C2—N1 | 1.9 (2) | Ru1—N2—C24—C25 | 65.6 (2) |
C15—N3—C2—Ru1 | 24.1 (2) | N2—C24—C25—C26 | 138.3 (2) |
C4—N3—C2—Ru1 | −166.63 (14) | N2—C24—C25—C30 | −42.9 (4) |
C6—N1—C2—N3 | 170.61 (17) | C30—C25—C26—C27 | −1.6 (5) |
C5—N1—C2—N3 | 0.9 (2) | C24—C25—C26—C27 | 177.2 (3) |
C6—N1—C2—Ru1 | −22.5 (3) | C25—C26—C27—C28 | 0.3 (5) |
C5—N1—C2—Ru1 | 167.80 (14) | C26—C27—C28—C29 | 0.5 (5) |
C2—N3—C4—C5 | −3.7 (2) | C27—C28—C29—C30 | 0.2 (5) |
C15—N3—C4—C5 | 166.58 (17) | C28—C29—C30—C25 | −1.5 (6) |
C2—N1—C5—C4 | −3.1 (2) | C28—C29—C30—C31 | 179.1 (4) |
C6—N1—C5—C4 | −174.01 (16) | C26—C25—C30—C29 | 2.2 (6) |
N3—C4—C5—N1 | 3.7 (2) | C24—C25—C30—C29 | −176.6 (3) |
C2—N1—C6—C11 | −78.7 (2) | C26—C25—C30—C31 | −178.5 (4) |
C5—N1—C6—C11 | 90.8 (2) | C24—C25—C30—C31 | 2.8 (7) |
C2—N1—C6—C7 | 104.2 (2) | C29—C30—C31—Ru1 | −178.9 (3) |
C5—N1—C6—C7 | −86.3 (2) | C25—C30—C31—Ru1 | 1.7 (8) |
C11—C6—C7—C8 | 2.9 (3) | C2—Ru1—C31—C30 | −156.7 (4) |
N1—C6—C7—C8 | 179.88 (17) | N2—Ru1—C31—C30 | 18.9 (5) |
C11—C6—C7—C12 | −177.59 (19) | Cl2—Ru1—C31—C30 | −68.3 (5) |
N1—C6—C7—C12 | −0.6 (3) | Cl1—Ru1—C31—C30 | 106.8 (4) |
C6—C7—C8—C9 | −0.3 (3) | C32—N2—C33—C34 | 78.3 (3) |
C12—C7—C8—C9 | −179.8 (2) | C24—N2—C33—C34 | −166.5 (2) |
C7—C8—C9—C10 | −2.2 (3) | Ru1—N2—C33—C34 | −49.6 (3) |
C7—C8—C9—C13 | 176.8 (2) | N2—C33—C34—O1 | −162.1 (2) |
C8—C9—C10—C11 | 2.2 (3) | C33—C34—O1—C35 | −169.0 (3) |
C13—C9—C10—C11 | −176.80 (19) | C32'—N2'—C24'—C25' | 53 (2) |
C9—C10—C11—C6 | 0.3 (3) | C33'—N2'—C24'—C25' | 172.0 (16) |
C9—C10—C11—C14 | 177.06 (18) | Ru1—N2'—C24'—C25' | −68.4 (17) |
C7—C6—C11—C10 | −2.9 (3) | N2'—C24'—C25'—C26' | −128 (2) |
N1—C6—C11—C10 | −179.88 (16) | N2'—C24'—C25'—C30' | 51 (4) |
C7—C6—C11—C14 | −179.65 (18) | C30'—C25'—C26'—C27' | 2 (4) |
N1—C6—C11—C14 | 3.3 (3) | C24'—C25'—C26'—C27' | −178 (2) |
C2—N3—C15—C20 | −105.2 (2) | C25'—C26'—C27'—C28' | 16 (4) |
C4—N3—C15—C20 | 85.9 (2) | C26'—C27'—C28'—C29' | −22 (5) |
C2—N3—C15—C16 | 81.5 (2) | C27'—C28'—C29'—C30' | 9 (5) |
C4—N3—C15—C16 | −87.4 (2) | C28'—C29'—C30'—C25' | 9 (7) |
C20—C15—C16—C17 | 5.4 (3) | C28'—C29'—C30'—C31' | 177 (4) |
N3—C15—C16—C17 | 178.51 (18) | C26'—C25'—C30'—C29' | −15 (6) |
C20—C15—C16—C21 | −172.71 (19) | C24'—C25'—C30'—C29' | 166 (3) |
N3—C15—C16—C21 | 0.4 (3) | C26'—C25'—C30'—C31' | 178 (4) |
C15—C16—C17—C18 | −2.5 (3) | C24'—C25'—C30'—C31' | −1 (7) |
C21—C16—C17—C18 | 175.7 (2) | C29'—C30'—C31'—Ru1 | 175 (3) |
C16—C17—C18—C19 | −1.5 (3) | C25'—C30'—C31'—Ru1 | −16 (8) |
C16—C17—C18—C22 | 179.6 (2) | C2—Ru1—C31'—C30' | −174 (5) |
C17—C18—C19—C20 | 2.7 (4) | N2'—Ru1—C31'—C30' | −5 (5) |
C22—C18—C19—C20 | −178.4 (2) | Cl1—Ru1—C31'—C30' | 87 (5) |
C18—C19—C20—C15 | 0.1 (3) | Cl2'—Ru1—C31'—C30' | −95 (5) |
C18—C19—C20—C23 | −179.1 (2) | C24'—N2'—C33'—C34' | 160 (2) |
C16—C15—C20—C19 | −4.2 (3) | C32'—N2'—C33'—C34' | −80 (2) |
N3—C15—C20—C19 | −177.24 (18) | Ru1—N2'—C33'—C34' | 44 (2) |
C16—C15—C20—C23 | 174.9 (2) | N2'—C33'—C34'—O1' | 147 (2) |
N3—C15—C20—C23 | 1.9 (3) | C33'—C34'—O1'—C35' | 171 (3) |
C32—N2—C24—C25 | −60.4 (3) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C4—H4A···Cl1i | 0.99 | 2.89 | 3.651 (2) | 134 |
C5—H5B···Cl1i | 0.99 | 2.83 | 3.622 (2) | 137 |
C24—H24A···Cl2 | 0.99 | 2.56 | 3.257 (3) | 127 |
C24—H24B···Cl2ii | 0.99 | 2.72 | 3.693 (3) | 167 |
C33—H33B···Cl2 | 0.99 | 2.87 | 3.399 (3) | 114 |
C34—H34A···Cl1 | 0.99 | 2.94 | 3.570 (3) | 123 |
C24′—H24D···Cl1 | 0.99 | 2.68 | 3.391 (19) | 129 |
C32′—H32D···Cl2′ | 0.98 | 2.59 | 3.07 (2) | 110 |
C32′—H32F···Cl2′ii | 0.98 | 2.62 | 3.57 (2) | 164 |
C4—H4A···Cl1i | 0.99 | 2.89 | 3.651 (2) | 134 |
C5—H5B···Cl1i | 0.99 | 2.83 | 3.622 (2) | 137 |
C24—H24A···Cl2 | 0.99 | 2.56 | 3.257 (3) | 127 |
C24—H24B···Cl2ii | 0.99 | 2.72 | 3.693 (3) | 167 |
C33—H33B···Cl2 | 0.99 | 2.87 | 3.399 (3) | 114 |
C34—H34A···Cl1 | 0.99 | 2.94 | 3.570 (3) | 123 |
C24′—H24D···Cl1 | 0.99 | 2.68 | 3.391 (19) | 129 |
C32′—H32D···Cl2′ | 0.98 | 2.59 | 3.07 (2) | 110 |
C32′—H32F···Cl2′ii | 0.98 | 2.62 | 3.57 (2) | 164 |
C34′—H34C···Cg3 | 0.99 | 2.96 | 3.83 (2) | 149 |
Symmetry codes: (i) −x+3/2, y−1/2, −z+1/2; (ii) −x+5/2, y+1/2, −z+1/2. |
Summary of short interatomic contacts (Å) in the title compound top
Contact | Distance | Symmetry operation |
H14B···H4A | 2.46 | 3/2 - x, 1/2 + y, 1/2 - z |
*H34D···*H26 | 2.17 | 5/2 - x, -1/2 + y, 1/2 - z |
*H29'···H12C | 2.41 | 2 - x, 1 - y, -z |
C9···H19 | 2.94 | -1/2 + x, 1/2 - y, -1/2 + z |
*H28···*H35B | 2.32 | -1/2 + x, 3/2 - y, -1/2 + z |
*H26'···H23A | 2.42 | x, 1 + y, z |
*H33···H22B | 2.40 | 2 - x, 1 - y, 1 - z |