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In the title complex, [RuClH(C14H20N2O)(C44H32P2)]·C6H6, the RuII ion is in a slightly distorted coordination environment. One of the amino H atoms is involved in a weak intra­molecular N—H...Cl inter­action (H...Cl = 2.71 Å), while the other is involved in an intra­molecular N—H...π(arene) inter­action (NH...Cg = 2.62 Å, where Cg is the centroid of a benzene ring).

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806053815/bh2065sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806053815/bh2065Isup2.hkl
Contains datablock I

CCDC reference: 633603

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.051
  • wR factor = 0.129
  • Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 4 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.73 Ratio PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C1S -C6S 1.37 Ang. PLAT410_ALERT_2_C Short Intra H...H Contact H1RU .. H52A .. 1.96 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1B ... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 7 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C6 H6
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.57 From the CIF: _reflns_number_total 10692 Count of symmetry unique reflns 6308 Completeness (_total/calc) 169.50% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4384 Fraction of Friedel pairs measured 0.695 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of C58 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C62 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C63 = . R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2002); cell refinement: DENZO-SMN (Otwinowski & Minor, 1997); data reduction: DENZO-SMN; program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXTL/PC (Sheldrick, 2001); molecular graphics: SHELXTL/PC; software used to prepare material for publication: SHELXTL/PC.

[(R)-2,2'-Bis(diphenylphosphino)-1,1'-binaphthyl-κ2P,P']chlorohydrido{(S)- 2-methyl-1-[(4R,5R)-4-methyl-5-phenyl-4,5-dihydrooxazol-2-yl]propan-1- amineκ2N,N'}ruthenium(II) benzene solvate top
Crystal data top
[RuClH(C14H20N2O)(C44H32P2)]·C6H6F(000) = 2224
Mr = 1070.59Dx = 1.375 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C 2yCell parameters from 20470 reflections
a = 24.9500 (6) Åθ = 2.6–27.5°
b = 10.7370 (3) ŵ = 0.46 mm1
c = 19.4560 (4) ÅT = 150 K
β = 96.9780 (16)°Needle, orange
V = 5173.4 (2) Å30.22 × 0.12 × 0.10 mm
Z = 4
Data collection top
Bruker–Nonius KappaCCD
diffractometer
10692 independent reflections
Radiation source: fine-focus sealed tube9051 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.058
Detector resolution: 9 pixels mm-1θmax = 27.6°, θmin = 2.8°
φ scans and ω scans with κ offsetsh = 3232
Absorption correction: multi-scan
(SORTAV; Blessing, 1995)
k = 1312
Tmin = 0.928, Tmax = 0.957l = 2525
20470 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.051 w = 1/[σ2(Fo2) + (0.0653P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.129(Δ/σ)max = 0.001
S = 1.04Δρmax = 1.48 e Å3
10692 reflectionsΔρmin = 1.12 e Å3
645 parametersExtinction correction: SHELXTL/PC, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
1 restraintExtinction coefficient: 0.0015 (3)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983), 4433 Friedel pairs
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.05 (3)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Ru10.805282 (12)0.06201 (3)0.320736 (14)0.02510 (10)
H1RU0.788 (2)0.202 (6)0.354 (3)0.043 (14)*
Cl10.83495 (5)0.16363 (11)0.30382 (6)0.0369 (3)
P10.80165 (4)0.13654 (11)0.21255 (5)0.0244 (2)
P20.71500 (4)0.05063 (13)0.31219 (5)0.0254 (2)
O10.94308 (14)0.1708 (4)0.45463 (16)0.0434 (9)
N10.81623 (15)0.0052 (4)0.42941 (18)0.0305 (8)
H1A0.78340.00580.44650.037*
H1B0.82960.07470.43300.037*
N20.88996 (14)0.1032 (4)0.35988 (19)0.0325 (9)
C10.75690 (15)0.0434 (5)0.15003 (18)0.0264 (9)
C20.77870 (18)0.0514 (5)0.1096 (2)0.0321 (10)
H2A0.81660.05450.10800.039*
C30.7462 (2)0.1379 (5)0.0731 (2)0.0338 (10)
H3A0.76190.19940.04670.041*
C40.68940 (19)0.1370 (4)0.0740 (2)0.0303 (9)
C50.6553 (2)0.2265 (5)0.0375 (2)0.0383 (11)
H5A0.67050.29010.01190.046*
C60.6009 (2)0.2223 (5)0.0387 (2)0.0357 (11)
H6A0.57830.28230.01370.043*
C70.57796 (19)0.1289 (5)0.0771 (2)0.0359 (10)
H7A0.53990.12660.07760.043*
C80.60963 (18)0.0418 (4)0.1135 (2)0.0304 (9)
H8A0.59360.01950.13970.036*
C90.66697 (17)0.0424 (4)0.1123 (2)0.0268 (9)
C100.70099 (15)0.0492 (5)0.14997 (17)0.0246 (8)
C110.67647 (16)0.1656 (4)0.2553 (2)0.0280 (9)
C120.64980 (18)0.2670 (5)0.2836 (2)0.0314 (10)
H12A0.65000.27360.33240.038*
C130.62380 (19)0.3552 (5)0.2409 (2)0.0352 (10)
H13A0.60680.42300.26100.042*
C140.62142 (18)0.3487 (5)0.1682 (2)0.0327 (10)
C150.5956 (2)0.4401 (5)0.1235 (3)0.0422 (12)
H15A0.57930.50970.14280.051*
C160.5934 (2)0.4309 (5)0.0530 (3)0.0435 (12)
H16A0.57490.49210.02390.052*
C170.6188 (2)0.3305 (5)0.0241 (3)0.0356 (11)
H17A0.61800.32470.02470.043*
C180.64479 (18)0.2404 (5)0.0656 (2)0.0309 (9)
H18A0.66140.17280.04490.037*
C190.64737 (16)0.2456 (4)0.1388 (2)0.0279 (9)
C200.67461 (16)0.1551 (4)0.1839 (2)0.0249 (8)
C210.86752 (17)0.1419 (5)0.1774 (2)0.0296 (9)
C220.89119 (18)0.2543 (5)0.1616 (2)0.0330 (10)
H22A0.87200.33000.16480.040*
C230.9427 (2)0.2565 (5)0.1411 (3)0.0409 (12)
H23A0.95870.33410.13210.049*
C240.97054 (19)0.1483 (6)0.1336 (3)0.0417 (12)
H24A1.00510.15070.11780.050*
C250.94768 (18)0.0338 (5)0.1496 (2)0.0415 (13)
H25A0.96650.04160.14400.050*
C260.89742 (18)0.0311 (4)0.1736 (2)0.0341 (11)
H26A0.88320.04570.18750.041*
C310.77942 (16)0.2984 (4)0.1928 (2)0.0268 (9)
C320.76670 (18)0.3364 (5)0.1232 (2)0.0321 (9)
H32A0.76740.27720.08700.039*
C330.75336 (19)0.4579 (5)0.1074 (2)0.0352 (10)
H33A0.74360.48180.06050.042*
C340.75409 (18)0.5462 (5)0.1597 (2)0.0376 (11)
H34A0.74530.63060.14870.045*
C350.7678 (2)0.5103 (5)0.2283 (3)0.0380 (10)
H35A0.76880.57040.26430.046*
C360.77998 (18)0.3863 (5)0.2443 (2)0.0313 (9)
H36A0.78880.36210.29130.038*
C370.66994 (18)0.0838 (5)0.2866 (2)0.0276 (9)
C380.68999 (19)0.1972 (5)0.2689 (2)0.0338 (10)
H38A0.72780.20810.26900.041*
C390.6549 (2)0.2956 (5)0.2508 (2)0.0384 (11)
H39A0.66860.37360.23780.046*
C400.5999 (2)0.2790 (5)0.2519 (2)0.0383 (11)
H40A0.57600.34670.24040.046*
C410.57950 (19)0.1657 (5)0.2695 (2)0.0353 (10)
H41A0.54170.15500.26990.042*
C420.61433 (19)0.0683 (5)0.2864 (2)0.0359 (10)
H42A0.60050.01030.29810.043*
C510.69615 (16)0.0789 (5)0.40100 (19)0.0325 (10)
C520.7156 (2)0.1852 (5)0.4373 (2)0.0392 (11)
H52A0.73310.24800.41380.047*
C530.7098 (2)0.2013 (6)0.5071 (2)0.0479 (13)
H53A0.72350.27430.53060.058*
C540.6842 (3)0.1113 (7)0.5420 (3)0.0581 (17)
H54A0.68050.12230.58970.070*
C550.6643 (3)0.0062 (7)0.5080 (3)0.0554 (16)
H55A0.64630.05530.53190.067*
C560.6706 (2)0.0105 (6)0.4368 (2)0.0435 (12)
H56A0.65700.08390.41350.052*
C570.89650 (18)0.1214 (5)0.4257 (2)0.0334 (10)
C580.85417 (19)0.0911 (5)0.4710 (2)0.0373 (12)
H58A0.83390.16980.47710.045*
C590.8767 (2)0.0451 (7)0.5443 (2)0.0488 (14)
H59A0.90210.10980.56600.059*
C600.9080 (2)0.0763 (7)0.5411 (3)0.0589 (17)
H60A0.93720.06460.51230.088*
H60B0.88360.14190.52100.088*
H60C0.92330.10060.58800.088*
C610.8311 (2)0.0305 (6)0.5892 (2)0.0519 (16)
H61A0.84590.00100.63530.078*
H61B0.80470.02990.56780.078*
H61C0.81330.11110.59340.078*
C620.94339 (19)0.1278 (5)0.3360 (3)0.0371 (11)
H62A0.93920.17410.29110.045*
C630.97183 (18)0.2096 (5)0.3954 (2)0.0362 (11)
H63A1.01070.18500.40480.043*
C640.9718 (2)0.0052 (6)0.3291 (3)0.0467 (13)
H64A0.95240.04290.29110.070*
H64B0.97250.04180.37240.070*
H64C1.00880.02060.31950.070*
C650.9680 (2)0.3471 (5)0.3858 (2)0.0386 (11)
C660.9216 (2)0.4037 (6)0.3507 (3)0.0476 (13)
H66A0.89250.35350.33070.057*
C670.9182 (3)0.5313 (6)0.3453 (3)0.0563 (16)
H67A0.88680.56950.32190.068*
C680.9611 (3)0.6032 (6)0.3742 (3)0.0651 (19)
H68A0.95890.69130.37000.078*
C691.0070 (3)0.5504 (8)0.4091 (3)0.0665 (17)
H69A1.03600.60130.42880.080*
C701.0100 (2)0.4222 (6)0.4149 (3)0.0484 (13)
H70A1.04130.38490.43910.058*
C1S0.5159 (3)0.2065 (7)0.1674 (3)0.0572 (15)
H1SA0.48680.24970.19300.069*
C2S0.5086 (2)0.1539 (6)0.1043 (3)0.0515 (14)
H2SA0.47540.16320.08550.062*
C3S0.5498 (3)0.0891 (6)0.0701 (3)0.0574 (17)
H3SA0.54500.04980.02750.069*
C4S0.5986 (3)0.0786 (7)0.0955 (3)0.0646 (19)
H4SA0.62720.03280.07060.077*
C5S0.6058 (3)0.1356 (7)0.1581 (4)0.0644 (18)
H5SA0.63960.13110.17580.077*
C6S0.5637 (3)0.1978 (7)0.1934 (3)0.0616 (17)
H6SA0.56790.23540.23660.074*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ru10.02315 (15)0.02614 (17)0.02527 (15)0.00211 (16)0.00004 (10)0.00231 (16)
Cl10.0333 (6)0.0304 (6)0.0471 (6)0.0062 (5)0.0049 (5)0.0020 (5)
P10.0215 (5)0.0256 (6)0.0260 (5)0.0027 (4)0.0020 (4)0.0019 (4)
P20.0242 (4)0.0279 (6)0.0241 (4)0.0029 (5)0.0028 (3)0.0005 (5)
O10.0373 (18)0.058 (2)0.0319 (16)0.0175 (17)0.0085 (13)0.0111 (16)
N10.0269 (18)0.031 (2)0.0324 (17)0.0013 (16)0.0016 (14)0.0049 (16)
N20.0238 (18)0.035 (2)0.0372 (19)0.0028 (14)0.0023 (14)0.0095 (15)
C10.0253 (18)0.030 (3)0.0248 (16)0.0024 (18)0.0042 (13)0.0017 (17)
C20.027 (2)0.039 (3)0.031 (2)0.0098 (18)0.0048 (17)0.0060 (19)
C30.037 (3)0.037 (3)0.028 (2)0.006 (2)0.0040 (17)0.0060 (19)
C40.035 (2)0.027 (2)0.028 (2)0.0014 (18)0.0037 (17)0.0001 (18)
C50.050 (3)0.033 (3)0.031 (2)0.001 (2)0.001 (2)0.005 (2)
C60.037 (3)0.033 (3)0.035 (2)0.009 (2)0.001 (2)0.004 (2)
C70.032 (2)0.036 (3)0.039 (2)0.008 (2)0.0015 (18)0.006 (2)
C80.026 (2)0.030 (2)0.036 (2)0.0008 (17)0.0029 (17)0.0000 (19)
C90.029 (2)0.025 (2)0.0254 (19)0.0022 (17)0.0018 (15)0.0021 (17)
C100.0253 (17)0.026 (2)0.0217 (15)0.0035 (19)0.0014 (12)0.0024 (19)
C110.0208 (19)0.030 (2)0.033 (2)0.0037 (17)0.0014 (16)0.0026 (18)
C120.028 (2)0.033 (3)0.032 (2)0.0090 (19)0.0011 (17)0.0056 (19)
C130.031 (2)0.031 (3)0.042 (2)0.013 (2)0.0024 (19)0.007 (2)
C140.028 (2)0.029 (2)0.038 (2)0.0012 (18)0.0078 (17)0.0026 (19)
C150.039 (3)0.031 (3)0.053 (3)0.013 (2)0.009 (2)0.005 (2)
C160.049 (3)0.033 (3)0.044 (3)0.009 (2)0.012 (2)0.003 (2)
C170.041 (3)0.031 (3)0.034 (2)0.001 (2)0.002 (2)0.001 (2)
C180.029 (2)0.030 (2)0.034 (2)0.0016 (18)0.0030 (17)0.0028 (18)
C190.021 (2)0.027 (2)0.035 (2)0.0019 (17)0.0005 (16)0.0000 (17)
C200.0195 (18)0.026 (2)0.0280 (19)0.0021 (16)0.0005 (15)0.0012 (17)
C210.026 (2)0.036 (3)0.0270 (19)0.0032 (18)0.0003 (16)0.0010 (18)
C220.026 (2)0.032 (3)0.041 (2)0.0038 (18)0.0041 (18)0.0084 (19)
C230.029 (2)0.041 (3)0.053 (3)0.006 (2)0.008 (2)0.015 (2)
C240.025 (2)0.055 (3)0.047 (3)0.010 (2)0.010 (2)0.010 (2)
C250.027 (2)0.053 (4)0.045 (2)0.011 (2)0.0060 (18)0.001 (2)
C260.029 (2)0.037 (3)0.037 (2)0.0037 (18)0.0020 (17)0.0030 (18)
C310.0184 (19)0.028 (2)0.033 (2)0.0015 (16)0.0017 (15)0.0049 (17)
C320.027 (2)0.036 (3)0.033 (2)0.0030 (19)0.0018 (17)0.0001 (19)
C330.030 (2)0.039 (3)0.036 (2)0.008 (2)0.0032 (18)0.007 (2)
C340.036 (2)0.030 (3)0.047 (2)0.006 (2)0.0075 (18)0.010 (2)
C350.038 (3)0.030 (2)0.045 (3)0.009 (2)0.005 (2)0.001 (2)
C360.029 (2)0.032 (3)0.032 (2)0.0031 (18)0.0014 (17)0.0018 (18)
C370.026 (2)0.033 (3)0.0236 (19)0.0040 (19)0.0032 (16)0.0022 (17)
C380.027 (2)0.035 (3)0.039 (2)0.0047 (19)0.0038 (18)0.001 (2)
C390.040 (3)0.030 (3)0.045 (3)0.003 (2)0.006 (2)0.002 (2)
C400.039 (3)0.034 (3)0.041 (3)0.004 (2)0.003 (2)0.004 (2)
C410.030 (2)0.041 (3)0.036 (2)0.000 (2)0.0061 (18)0.001 (2)
C420.033 (2)0.036 (3)0.038 (2)0.003 (2)0.0069 (19)0.003 (2)
C510.0283 (19)0.042 (3)0.0271 (17)0.005 (2)0.0030 (14)0.003 (2)
C520.046 (3)0.039 (3)0.032 (2)0.012 (2)0.002 (2)0.002 (2)
C530.057 (3)0.051 (4)0.035 (2)0.013 (3)0.000 (2)0.012 (2)
C540.063 (4)0.083 (5)0.030 (2)0.015 (3)0.010 (2)0.002 (3)
C550.062 (4)0.075 (4)0.032 (3)0.010 (3)0.017 (2)0.007 (3)
C560.046 (3)0.055 (3)0.030 (2)0.008 (3)0.010 (2)0.003 (2)
C570.028 (2)0.038 (3)0.032 (2)0.0074 (19)0.0064 (17)0.0058 (19)
C580.041 (2)0.042 (3)0.0268 (19)0.008 (2)0.0035 (17)0.0043 (18)
C590.046 (3)0.064 (4)0.033 (2)0.019 (3)0.0089 (18)0.004 (3)
C600.041 (3)0.077 (5)0.053 (3)0.010 (3)0.016 (2)0.025 (3)
C610.066 (3)0.060 (5)0.029 (2)0.012 (3)0.000 (2)0.009 (2)
C620.026 (2)0.043 (3)0.041 (2)0.004 (2)0.0024 (19)0.005 (2)
C630.023 (2)0.046 (3)0.037 (2)0.003 (2)0.0029 (18)0.011 (2)
C640.038 (3)0.049 (3)0.052 (3)0.004 (2)0.004 (2)0.007 (2)
C650.038 (3)0.044 (3)0.036 (2)0.003 (2)0.0101 (19)0.005 (2)
C660.042 (3)0.052 (4)0.050 (3)0.003 (3)0.009 (2)0.008 (3)
C670.063 (4)0.048 (4)0.061 (3)0.007 (3)0.022 (3)0.012 (3)
C680.101 (6)0.036 (3)0.063 (4)0.005 (3)0.029 (4)0.001 (3)
C690.083 (4)0.058 (4)0.059 (3)0.023 (4)0.011 (3)0.006 (4)
C700.053 (3)0.055 (4)0.038 (3)0.004 (3)0.008 (2)0.004 (2)
C1S0.049 (3)0.056 (4)0.064 (4)0.011 (3)0.001 (3)0.001 (3)
C2S0.041 (3)0.052 (4)0.064 (3)0.015 (3)0.012 (3)0.012 (3)
C3S0.074 (4)0.054 (5)0.044 (3)0.011 (3)0.005 (3)0.000 (3)
C4S0.063 (4)0.057 (4)0.068 (3)0.024 (3)0.018 (3)0.025 (4)
C5S0.049 (3)0.069 (5)0.079 (4)0.008 (3)0.024 (3)0.021 (4)
C6S0.089 (5)0.049 (4)0.051 (3)0.002 (3)0.024 (3)0.003 (3)
Geometric parameters (Å, º) top
Ru1—H1RU1.71 (6)C34—C351.391 (7)
Ru1—N12.186 (3)C34—H34A0.9500
Ru1—N22.202 (4)C35—C361.393 (7)
Ru1—P22.2418 (10)C35—H35A0.9500
Ru1—P12.2434 (10)C36—H36A0.9500
Ru1—Cl12.5661 (12)C37—C381.375 (7)
P1—C11.843 (4)C37—C421.397 (6)
P1—C311.850 (5)C38—C391.389 (7)
P1—C211.856 (4)C38—H38A0.9500
P2—C111.848 (5)C39—C401.387 (7)
P2—C371.860 (5)C39—H39A0.9500
P2—C511.870 (4)C40—C411.378 (7)
O1—C571.338 (5)C40—H40A0.9500
O1—C631.489 (6)C41—C421.374 (7)
N1—C581.488 (6)C41—H41A0.9500
N1—H1A0.9200C42—H42A0.9500
N1—H1B0.9200C51—C561.386 (7)
N2—C571.286 (6)C51—C521.398 (7)
N2—C621.488 (6)C52—C531.393 (7)
C1—C101.396 (5)C52—H52A0.9500
C1—C21.434 (6)C53—C541.381 (9)
C2—C31.374 (7)C53—H53A0.9500
C2—H2A0.9500C54—C551.371 (9)
C3—C41.418 (7)C54—H54A0.9500
C3—H3A0.9500C55—C561.425 (7)
C4—C91.415 (6)C55—H55A0.9500
C4—C51.417 (7)C56—H56A0.9500
C5—C61.361 (7)C57—C581.491 (7)
C5—H5A0.9500C58—C591.549 (6)
C6—C71.412 (7)C58—H58A1.0000
C6—H6A0.9500C59—C601.525 (11)
C7—C81.365 (6)C59—C611.525 (7)
C7—H7A0.9500C59—H59A1.0000
C8—C91.434 (6)C60—H60A0.9800
C8—H8A0.9500C60—H60B0.9800
C9—C101.440 (6)C60—H60C0.9800
C10—C201.506 (6)C61—H61A0.9800
C11—C201.389 (6)C61—H61B0.9800
C11—C121.421 (6)C61—H61C0.9800
C12—C131.371 (7)C62—C641.508 (7)
C12—H12A0.9500C62—C631.554 (7)
C13—C141.410 (7)C62—H62A1.0000
C13—H13A0.9500C63—C651.490 (8)
C14—C151.415 (7)C63—H63A1.0000
C14—C191.436 (6)C64—H64A0.9800
C15—C161.370 (7)C64—H64B0.9800
C15—H15A0.9500C64—H64C0.9800
C16—C171.403 (7)C65—C701.387 (8)
C16—H16A0.9500C65—C661.408 (8)
C17—C181.371 (7)C66—C671.375 (9)
C17—H17A0.9500C66—H66A0.9500
C18—C191.419 (6)C67—C681.383 (10)
C18—H18A0.9500C67—H67A0.9500
C19—C201.426 (6)C68—C691.380 (11)
C21—C221.395 (7)C68—H68A0.9500
C21—C261.410 (6)C69—C701.383 (11)
C22—C231.390 (6)C69—H69A0.9500
C22—H22A0.9500C70—H70A0.9500
C23—C241.370 (8)C1S—C6S1.354 (9)
C23—H23A0.9500C1S—C2S1.385 (9)
C24—C251.406 (8)C1S—H1SA0.9500
C24—H24A0.9500C2S—C3S1.348 (9)
C25—C261.391 (6)C2S—H2SA0.9500
C25—H25A0.9500C3S—C4S1.373 (9)
C26—H26A0.9500C3S—H3SA0.9500
C31—C361.375 (6)C4S—C5S1.395 (10)
C31—C321.413 (6)C4S—H4SA0.9500
C32—C331.373 (7)C5S—C6S1.358 (10)
C32—H32A0.9500C5S—H5SA0.9500
C33—C341.390 (7)C6S—H6SA0.9500
C33—H33A0.9500
H1RU—Ru1—N183.6 (17)C33—C34—H34A120.2
H1RU—Ru1—N288.3 (18)C35—C34—H34A120.2
N1—Ru1—N273.71 (13)C34—C35—C36120.1 (5)
H1RU—Ru1—P277.1 (18)C34—C35—H35A120.0
N1—Ru1—P293.60 (10)C36—C35—H35A120.0
N2—Ru1—P2161.78 (10)C31—C36—C35120.7 (4)
H1RU—Ru1—P193.3 (17)C31—C36—H36A119.6
N1—Ru1—P1173.36 (11)C35—C36—H36A119.6
N2—Ru1—P1100.40 (10)C38—C37—C42119.8 (4)
P2—Ru1—P191.39 (4)C38—C37—P2121.8 (3)
H1RU—Ru1—Cl1165.3 (17)C42—C37—P2118.4 (4)
N1—Ru1—Cl181.75 (11)C37—C38—C39120.0 (4)
N2—Ru1—Cl187.38 (11)C37—C38—H38A120.0
P2—Ru1—Cl1104.00 (5)C39—C38—H38A120.0
P1—Ru1—Cl1101.29 (4)C40—C39—C38119.5 (5)
C1—P1—C31103.3 (2)C40—C39—H39A120.3
C1—P1—C21105.44 (18)C38—C39—H39A120.3
C31—P1—C2198.7 (2)C41—C40—C39120.9 (5)
C1—P1—Ru1112.21 (14)C41—C40—H40A119.5
C31—P1—Ru1120.46 (14)C39—C40—H40A119.5
C21—P1—Ru1114.83 (14)C42—C41—C40119.3 (5)
C11—P2—C3796.0 (2)C42—C41—H41A120.3
C11—P2—C51105.9 (2)C40—C41—H41A120.3
C37—P2—C5199.3 (2)C41—C42—C37120.6 (5)
C11—P2—Ru1116.93 (15)C41—C42—H42A119.7
C37—P2—Ru1129.15 (15)C37—C42—H42A119.7
C51—P2—Ru1106.61 (13)C56—C51—C52117.6 (4)
C57—O1—C63105.1 (3)C56—C51—P2122.3 (4)
C58—N1—Ru1110.4 (3)C52—C51—P2119.3 (4)
C58—N1—H1A109.6C53—C52—C51121.5 (5)
Ru1—N1—H1A109.6C53—C52—H52A119.2
C58—N1—H1B109.6C51—C52—H52A119.2
Ru1—N1—H1B109.6C54—C53—C52120.1 (6)
H1A—N1—H1B108.1C54—C53—H53A119.9
C57—N2—C62105.9 (4)C52—C53—H53A119.9
C57—N2—Ru1112.1 (3)C55—C54—C53120.0 (5)
C62—N2—Ru1141.8 (3)C55—C54—H54A120.0
C10—C1—C2118.5 (4)C53—C54—H54A120.0
C10—C1—P1120.1 (3)C54—C55—C56119.8 (6)
C2—C1—P1120.5 (3)C54—C55—H55A120.1
C3—C2—C1121.6 (4)C56—C55—H55A120.1
C3—C2—H2A119.2C51—C56—C55120.9 (5)
C1—C2—H2A119.2C51—C56—H56A119.6
C2—C3—C4121.1 (4)C55—C56—H56A119.6
C2—C3—H3A119.4N2—C57—O1118.6 (4)
C4—C3—H3A119.4N2—C57—C58122.8 (4)
C9—C4—C5119.9 (4)O1—C57—C58118.6 (4)
C9—C4—C3118.1 (4)N1—C58—C57105.3 (3)
C5—C4—C3122.0 (4)N1—C58—C59116.0 (4)
C6—C5—C4120.6 (5)C57—C58—C59114.2 (4)
C6—C5—H5A119.7N1—C58—H58A106.9
C4—C5—H5A119.7C57—C58—H58A106.9
C5—C6—C7120.1 (4)C59—C58—H58A106.9
C5—C6—H6A119.9C60—C59—C61110.9 (5)
C7—C6—H6A119.9C60—C59—C58111.5 (5)
C8—C7—C6121.0 (5)C61—C59—C58110.4 (4)
C8—C7—H7A119.5C60—C59—H59A108.0
C6—C7—H7A119.5C61—C59—H59A108.0
C7—C8—C9120.3 (4)C58—C59—H59A108.0
C7—C8—H8A119.9C59—C60—H60A109.5
C9—C8—H8A119.9C59—C60—H60B109.5
C4—C9—C8118.1 (4)H60A—C60—H60B109.5
C4—C9—C10120.8 (4)C59—C60—H60C109.5
C8—C9—C10121.1 (4)H60A—C60—H60C109.5
C1—C10—C9119.8 (4)H60B—C60—H60C109.5
C1—C10—C20121.5 (4)C59—C61—H61A109.5
C9—C10—C20118.5 (3)C59—C61—H61B109.5
C20—C11—C12119.3 (4)H61A—C61—H61B109.5
C20—C11—P2119.8 (3)C59—C61—H61C109.5
C12—C11—P2120.9 (3)H61A—C61—H61C109.5
C13—C12—C11120.2 (4)H61B—C61—H61C109.5
C13—C12—H12A119.9N2—C62—C64108.7 (4)
C11—C12—H12A119.9N2—C62—C63102.3 (4)
C12—C13—C14122.2 (5)C64—C62—C63112.5 (4)
C12—C13—H13A118.9N2—C62—H62A111.0
C14—C13—H13A118.9C64—C62—H62A111.0
C13—C14—C15122.9 (5)C63—C62—H62A111.0
C13—C14—C19118.2 (4)O1—C63—C65110.2 (4)
C15—C14—C19118.9 (4)O1—C63—C62101.4 (4)
C16—C15—C14121.7 (5)C65—C63—C62116.8 (4)
C16—C15—H15A119.1O1—C63—H63A109.4
C14—C15—H15A119.1C65—C63—H63A109.4
C15—C16—C17119.5 (5)C62—C63—H63A109.4
C15—C16—H16A120.3C62—C64—H64A109.5
C17—C16—H16A120.3C62—C64—H64B109.5
C18—C17—C16120.7 (4)H64A—C64—H64B109.5
C18—C17—H17A119.7C62—C64—H64C109.5
C16—C17—H17A119.7H64A—C64—H64C109.5
C17—C18—C19121.6 (5)H64B—C64—H64C109.5
C17—C18—H18A119.2C70—C65—C66118.9 (6)
C19—C18—H18A119.2C70—C65—C63119.4 (5)
C18—C19—C20123.4 (4)C66—C65—C63121.7 (5)
C18—C19—C14117.6 (4)C67—C66—C65120.4 (6)
C20—C19—C14119.0 (4)C67—C66—H66A119.8
C11—C20—C19121.0 (4)C65—C66—H66A119.8
C11—C20—C10122.5 (4)C66—C67—C68119.2 (6)
C19—C20—C10116.5 (3)C66—C67—H67A120.4
C22—C21—C26118.5 (4)C68—C67—H67A120.4
C22—C21—P1121.7 (3)C69—C68—C67121.7 (7)
C26—C21—P1119.4 (4)C69—C68—H68A119.1
C23—C22—C21120.6 (4)C67—C68—H68A119.1
C23—C22—H22A119.7C68—C69—C70118.9 (6)
C21—C22—H22A119.7C68—C69—H69A120.6
C24—C23—C22121.0 (5)C70—C69—H69A120.6
C24—C23—H23A119.5C69—C70—C65120.9 (6)
C22—C23—H23A119.5C69—C70—H70A119.5
C23—C24—C25119.5 (4)C65—C70—H70A119.5
C23—C24—H24A120.2C6S—C1S—C2S121.3 (6)
C25—C24—H24A120.2C6S—C1S—H1SA119.3
C26—C25—C24119.9 (5)C2S—C1S—H1SA119.3
C26—C25—H25A120.0C3S—C2S—C1S118.3 (6)
C24—C25—H25A120.0C3S—C2S—H2SA120.9
C25—C26—C21120.3 (4)C1S—C2S—H2SA120.9
C25—C26—H26A119.9C2S—C3S—C4S121.4 (6)
C21—C26—H26A119.9C2S—C3S—H3SA119.3
C36—C31—C32118.7 (4)C4S—C3S—H3SA119.3
C36—C31—P1121.1 (3)C3S—C4S—C5S119.6 (6)
C32—C31—P1119.8 (3)C3S—C4S—H4SA120.2
C33—C32—C31120.7 (4)C5S—C4S—H4SA120.2
C33—C32—H32A119.7C6S—C5S—C4S118.9 (6)
C31—C32—H32A119.7C6S—C5S—H5SA120.6
C32—C33—C34120.2 (4)C4S—C5S—H5SA120.6
C32—C33—H33A119.9C1S—C6S—C5S120.5 (6)
C34—C33—H33A119.9C1S—C6S—H6SA119.7
C33—C34—C35119.6 (5)C5S—C6S—H6SA119.7
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N1—H1B···Cl10.922.713.123 (4)109
N1—H1A···Cg10.922.623.487 (5)157
C62—H62A···Cg21.002.632.482 (6)143
 

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