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The title compound, [Re(C7H12NO2S3)(C18H15P)]·C3H6O, crystallizes from a solution in chloro­form–acetone–cyclo­­hexane with enantiomers disordered equally over each mol­ecular site. Hydrogen bonds between the carbox­yl groups form dimers in the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018660/cf6427sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018660/cf6427Isup2.hkl
Contains datablock I

CCDC reference: 277217

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C) = 0.018 Å
  • Disorder in main residue
  • R factor = 0.074
  • wR factor = 0.214
  • Data-to-parameter ratio = 16.8

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT301_ALERT_3_B Main Residue Disorder ......................... 28.00 Perc.
Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O2B PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22B PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc. PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O1B PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O3A PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O3B PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 18 PLAT432_ALERT_2_C Short Inter X...Y Contact O1B .. C28B .. 3.01 Ang. PLAT731_ALERT_1_C Bond Calc 1.359(18), Rep 1.359(8) ...... 2.25 su-Rat C2 -C3 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.37(2), Rep 1.369(8) ...... 2.50 su-Rat C3 -C4 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.36(2), Rep 1.363(8) ...... 2.50 su-Rat C4 -C5 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.371(17), Rep 1.371(8) ...... 2.12 su-Rat C8 -C9 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.360(17), Rep 1.359(8) ...... 2.12 su-Rat C9 -C10 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.365(19), Rep 1.365(8) ...... 2.37 su-Rat C10 -C11 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.361(19), Rep 1.361(8) ...... 2.37 su-Rat C11 -C12 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.36(2), Rep 1.363(8) ...... 2.50 su-Rat C15 -C16 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.37(2), Rep 1.367(8) ...... 2.50 su-Rat C16 -C17 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 1.369(17), Rep 1.369(8) ...... 2.12 su-Rat C17 -C18 1.555 1.555
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 20 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

[2-Carboxy-2,2',2''-nitrilotris(ethanethiolato)- κ4N,S,S',S''](triphenylphosphine-κP)rhenium(III) acetone solvate top
Crystal data top
[Re(C7H12NO2S3)(C18H15P)]·C3H6OZ = 2
Mr = 744.90F(000) = 740
Triclinic, P1Dx = 1.631 Mg m3
a = 9.624 (6) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.811 (7) ÅCell parameters from 928 reflections
c = 13.392 (9) Åθ = 2.9–28.2°
α = 112.231 (5)°µ = 4.29 mm1
β = 96.527 (6)°T = 273 K
γ = 90.078 (6)°Plate, green
V = 1516.8 (17) Å30.17 × 0.15 × 0.02 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
5244 independent reflections
Radiation source: fine-focus sealed tube4168 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.063
ω scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1111
Tmin = 0.452, Tmax = 0.914k = 1415
7570 measured reflectionsl = 1315
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.074Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.214H-atom parameters constrained
S = 0.99 w = 1/[σ2(Fo2) + (0.1647P)2]
where P = (Fo2 + 2Fc2)/3
5244 reflections(Δ/σ)max = 0.001
312 parametersΔρmax = 2.46 e Å3
155 restraintsΔρmin = 2.02 e Å3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Re0.69315 (5)0.73931 (4)0.70161 (4)0.0440 (2)
P0.8194 (3)0.8396 (3)0.6273 (3)0.0421 (7)
C11.0050 (12)0.8725 (9)0.6792 (8)0.048 (3)
C21.0466 (13)0.9086 (10)0.7897 (10)0.071 (4)
H10.98090.91100.83620.086*
C31.1824 (12)0.9407 (11)0.8311 (13)0.084 (5)
H21.20890.96480.90560.100*
C41.2805 (14)0.9377 (11)0.7637 (12)0.079 (5)
H31.37320.95980.79280.095*
C51.2436 (11)0.9027 (11)0.6542 (13)0.081 (5)
H41.31010.90090.60840.097*
C61.1064 (11)0.8701 (10)0.6131 (11)0.066 (4)
H51.08070.84570.53840.080*
C70.7635 (9)0.9804 (9)0.6435 (8)0.041 (2)
C80.8499 (12)1.0703 (8)0.6508 (9)0.058 (3)
H60.94581.06090.65210.069*
C90.8008 (13)1.1724 (9)0.6560 (10)0.073 (4)
H70.86241.23060.66080.087*
C100.6609 (12)1.1877 (11)0.6541 (11)0.083 (5)
H80.62531.25620.65750.099*
C110.5737 (15)1.1004 (9)0.6470 (11)0.085 (5)
H90.47801.11060.64590.102*
C120.6222 (11)0.9989 (10)0.6417 (10)0.067 (4)
H100.55950.94140.63670.080*
C130.8227 (10)0.7693 (8)0.4801 (9)0.048 (3)
C140.8559 (11)0.6573 (9)0.4364 (12)0.060 (3)
H110.87540.61890.48260.072*
C150.8610 (12)0.6002 (13)0.3258 (13)0.072 (4)
H120.88340.52480.29830.086*
C160.8327 (12)0.6567 (12)0.2582 (12)0.077 (5)
H130.83650.61940.18410.093*
C170.7988 (12)0.7674 (12)0.2976 (10)0.078 (5)
H140.77910.80530.25090.094*
C180.7946 (11)0.8215 (12)0.4070 (9)0.063 (4)
H150.77160.89680.43340.076*
S1A0.858 (3)0.620 (3)0.707 (3)0.062 (6)0.50
S2A0.687 (8)0.8885 (19)0.858 (3)0.057 (6)0.50
S3A0.512 (5)0.699 (8)0.573 (5)0.051 (6)0.50
O1A0.530 (2)0.4485 (17)0.8505 (17)0.082 (6)*0.50
O2A0.644 (2)0.5808 (18)0.9992 (12)0.076 (6)*0.50
H160.60860.54431.02960.098*0.50
N1A0.5683 (18)0.6520 (16)0.7800 (15)0.053 (3)*0.50
C19A0.770 (3)0.530 (2)0.765 (2)0.056 (5)*0.50
H170.71900.46650.70730.067*0.50
H180.83970.50090.80520.067*0.50
C20A0.673 (2)0.601 (2)0.8390 (18)0.060 (7)*0.50
H190.72970.66350.89570.072*0.50
C21A0.564 (3)0.842 (2)0.932 (2)0.055 (5)*0.50
H200.61710.82890.99210.066*0.50
H210.50080.90120.96180.066*0.50
C22A0.482 (3)0.736 (2)0.860 (2)0.069 (8)*0.50
H220.40350.75590.81920.082*0.50
H230.44510.70100.90430.082*0.50
C23A0.399 (4)0.603 (3)0.608 (2)0.051 (4)*0.50
H240.31370.64100.62910.061*0.50
H250.37340.53660.54250.061*0.50
C24A0.461 (3)0.566 (2)0.696 (2)0.064 (7)*0.50
H260.50580.49560.66320.076*0.50
H270.38610.55230.73270.076*0.50
C25A0.6064 (16)0.5335 (14)0.8952 (14)0.068 (8)*0.50
S1B0.665 (8)0.8858 (19)0.855 (3)0.057 (6)0.50
S2B0.852 (3)0.610 (3)0.678 (3)0.062 (6)0.50
S3B0.516 (5)0.685 (8)0.569 (5)0.051 (6)0.50
O1B0.455 (2)0.5415 (18)0.9015 (17)0.085 (7)*0.50
O2B0.5944 (13)0.6568 (11)1.0462 (11)0.092 (7)*0.50
H280.55480.62341.07740.119*0.50
N1B0.5755 (13)0.6327 (11)0.7644 (11)0.053 (3)*0.50
C19B0.5989 (13)0.8090 (11)0.9347 (11)0.055 (5)*0.50
H290.64920.83911.00750.066*0.50
H300.50080.82380.94090.066*0.50
C20B0.613 (3)0.6841 (15)0.8876 (15)0.061 (7)*0.50
H310.71380.67380.89980.074*0.50
C21B0.778 (2)0.501 (3)0.721 (2)0.056 (5)*0.50
H320.79890.42610.67330.067*0.50
H330.81770.51270.79480.067*0.50
C22B0.622 (3)0.5122 (19)0.716 (3)0.076 (9)*0.50
H340.58470.46960.75480.091*0.50
H350.58070.47840.64100.091*0.50
C23B0.378 (4)0.624 (3)0.620 (2)0.051 (4)*0.50
H360.29040.65950.61280.061*0.50
H370.36320.54360.57560.061*0.50
C24B0.418 (2)0.640 (3)0.7360 (19)0.057 (7)*0.50
H380.36810.58270.75120.068*0.50
H390.38890.71300.78220.068*0.50
C25B0.5442 (17)0.6184 (14)0.9444 (13)0.065 (7)*0.50
O3A0.221 (3)0.811 (2)1.040 (2)0.100 (4)*0.50
C26A0.108 (3)0.757 (2)1.0252 (16)0.100 (4)*0.50
C27A0.032 (3)0.814 (3)1.037 (3)0.100 (4)*0.50
H400.01990.88871.03660.130*0.50
H410.06330.81981.10410.130*0.50
H420.09980.77060.97730.130*0.50
C28A0.092 (4)0.629 (2)0.994 (3)0.100 (4)*0.50
H430.18180.59650.98150.130*0.50
H440.02780.59640.92870.130*0.50
H450.05770.61371.05160.130*0.50
O3B0.245 (3)0.822 (2)1.073 (2)0.100 (4)*0.50
C26B0.162 (3)0.742 (2)1.0578 (16)0.100 (4)*0.50
C27B0.003 (3)0.754 (4)1.056 (3)0.100 (4)*0.50
H460.01680.83281.08160.130*0.50
H470.03170.72131.10270.130*0.50
H480.04240.71640.98330.130*0.50
C28B0.222 (4)0.625 (2)1.040 (3)0.100 (4)*0.50
H490.32090.62951.03840.130*0.50
H500.17820.57060.97210.130*0.50
H510.20300.60301.09820.130*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Re0.0415 (3)0.0445 (3)0.0534 (3)0.00623 (19)0.0069 (2)0.0268 (2)
P0.0368 (15)0.0433 (16)0.0512 (17)0.0024 (12)0.0068 (13)0.0232 (14)
C10.050 (7)0.044 (7)0.060 (8)0.006 (5)0.010 (6)0.030 (6)
C20.062 (9)0.084 (11)0.070 (10)0.024 (8)0.001 (7)0.034 (8)
C30.067 (10)0.105 (14)0.082 (11)0.029 (10)0.013 (9)0.045 (10)
C40.039 (8)0.093 (12)0.097 (13)0.007 (7)0.015 (8)0.032 (10)
C50.029 (7)0.088 (12)0.129 (16)0.001 (7)0.006 (8)0.046 (11)
C60.047 (8)0.085 (11)0.082 (10)0.006 (7)0.017 (7)0.046 (9)
C70.043 (6)0.044 (6)0.041 (6)0.005 (5)0.008 (5)0.019 (5)
C80.046 (7)0.045 (7)0.088 (10)0.005 (5)0.013 (7)0.031 (7)
C90.068 (10)0.041 (8)0.115 (13)0.004 (7)0.029 (9)0.032 (8)
C100.077 (11)0.055 (9)0.113 (14)0.025 (8)0.002 (10)0.032 (9)
C110.058 (9)0.060 (10)0.155 (18)0.005 (7)0.008 (10)0.063 (11)
C120.052 (8)0.052 (8)0.094 (11)0.009 (6)0.011 (7)0.026 (8)
C130.043 (6)0.057 (8)0.052 (7)0.001 (5)0.007 (5)0.028 (6)
C140.066 (9)0.040 (7)0.072 (9)0.000 (6)0.013 (7)0.016 (7)
C150.065 (9)0.058 (9)0.078 (11)0.004 (7)0.007 (8)0.010 (8)
C160.066 (10)0.105 (14)0.048 (8)0.004 (9)0.015 (7)0.012 (9)
C170.075 (11)0.099 (14)0.062 (10)0.015 (10)0.006 (8)0.033 (10)
C180.055 (8)0.077 (10)0.055 (8)0.007 (7)0.002 (6)0.025 (7)
S1A0.063 (3)0.071 (5)0.073 (18)0.007 (3)0.013 (7)0.051 (9)
S2A0.048 (19)0.063 (2)0.058 (2)0.016 (2)0.012 (6)0.0208 (17)
S3A0.053 (3)0.044 (17)0.057 (3)0.011 (6)0.004 (3)0.022 (7)
S1B0.048 (19)0.063 (2)0.058 (2)0.016 (2)0.012 (6)0.0208 (17)
S2B0.063 (3)0.071 (5)0.073 (18)0.007 (3)0.013 (7)0.051 (9)
S3B0.053 (3)0.044 (17)0.057 (3)0.011 (6)0.004 (3)0.022 (7)
Geometric parameters (Å, º) top
Re—S1A2.219 (11)C19A—H180.970
Re—S2B2.215 (11)C20A—C25A1.53 (3)
Re—S3A2.216 (12)C20A—H190.980
Re—S3B2.216 (12)C21A—C22A1.490 (18)
Re—N1B2.221 (12)C21A—H200.970
Re—N1A2.228 (15)C21A—H210.970
Re—S2A2.243 (12)C22A—H220.970
Re—S1B2.242 (11)C22A—H230.970
Re—P2.315 (3)C23A—C24A1.497 (18)
P—C71.822 (11)C23A—H240.970
P—C11.829 (12)C23A—H250.970
P—C131.835 (12)C24A—H260.970
C1—C21.382 (9)C24A—H270.970
C1—C61.384 (9)S1B—C19B1.860 (18)
C2—C31.359 (8)S2B—C21B1.862 (17)
C2—H10.930S3B—C23B1.862 (18)
C3—C41.369 (8)O1B—C25B1.220 (9)
C3—H20.930O2B—C25B1.295 (9)
C4—C51.363 (8)O2B—H280.820
C4—H30.930N1B—C22B1.520 (17)
C5—C61.371 (8)N1B—C20B1.527 (16)
C5—H40.930N1B—C24B1.532 (16)
C6—H50.930C19B—C20B1.495 (17)
C7—C121.380 (9)C19B—H290.970
C7—C81.386 (9)C19B—H300.970
C8—C91.371 (8)C20B—C25B1.53 (3)
C8—H60.930C20B—H310.980
C9—C101.359 (8)C21B—C22B1.503 (19)
C9—H70.930C21B—H320.970
C10—C111.365 (8)C21B—H330.970
C10—H80.930C22B—H340.970
C11—C121.361 (8)C22B—H350.970
C11—H90.930C23B—C24B1.496 (18)
C12—H100.930C23B—H360.970
C13—C181.383 (9)C23B—H370.970
C13—C141.383 (9)C24B—H380.970
C14—C151.39 (2)C24B—H390.970
C14—H110.930O3A—C26A1.241 (10)
C15—C161.363 (8)C26A—C28A1.534 (10)
C15—H120.930C26A—C27A1.532 (10)
C16—C171.367 (8)C27A—H400.960
C16—H130.930C27A—H410.960
C17—C181.369 (8)C27A—H420.960
C17—H140.930C28A—H430.960
C18—H150.930C28A—H440.960
S1A—C19A1.860 (17)C28A—H450.960
S2A—C21A1.862 (18)O3B—C26B1.247 (10)
S3A—C23A1.862 (18)C26B—C27B1.540 (10)
O1A—C25A1.220 (9)C26B—C28B1.540 (10)
O2A—C25A1.297 (9)C27B—H460.960
O2A—H160.820C27B—H470.960
N1A—C20A1.511 (17)C27B—H480.960
N1A—C22A1.526 (17)C28B—H490.960
N1A—C24A1.529 (17)C28B—H500.960
C19A—C20A1.488 (18)C28B—H510.960
C19A—H170.970
S1A—Re—S2B9 (2)C19A—C20A—N1A111.3 (19)
S1A—Re—S3A124 (3)C19A—C20A—C25A110.0 (17)
S2B—Re—S3A116 (3)N1A—C20A—C25A113.8 (14)
S1A—Re—S3B120 (3)C19A—C20A—H19107.1
S2B—Re—S3B112 (3)N1A—C20A—H19107.1
S3A—Re—S3B5 (5)C25A—C20A—H19107.1
S1A—Re—N1B81.3 (8)C22A—C21A—S2A112 (2)
S2B—Re—N1B84.6 (8)C22A—C21A—H20109.3
S3A—Re—N1B85.0 (10)S2A—C21A—H20109.3
S3B—Re—N1B82.8 (10)C22A—C21A—H21109.3
S1A—Re—N1A86.0 (8)S2A—C21A—H21109.3
S2B—Re—N1A89.9 (8)H20—C21A—H21107.9
S3A—Re—N1A86.6 (10)C21A—C22A—N1A113 (2)
S3B—Re—N1A84.9 (11)C21A—C22A—H22109.0
N1B—Re—N1A7.0 (7)N1A—C22A—H22109.0
S1A—Re—S2A115 (3)C21A—C22A—H23109.0
S2B—Re—S2A123 (3)N1A—C22A—H23109.0
S3A—Re—S2A119 (3)H22—C22A—H23107.8
S3B—Re—S2A123 (4)C24A—C23A—S3A116 (3)
N1B—Re—S2A90.5 (6)C24A—C23A—H24108.2
N1A—Re—S2A83.8 (7)S3A—C23A—H24108.2
S1A—Re—S1B119 (2)C24A—C23A—H25108.2
S2B—Re—S1B128 (3)S3A—C23A—H25108.2
S3A—Re—S1B114 (4)H24—C23A—H25107.4
S3B—Re—S1B118 (3)C23A—C24A—N1A114 (2)
N1B—Re—S1B87.4 (6)C23A—C24A—H26108.8
N1A—Re—S1B80.5 (7)N1A—C24A—H26108.8
S2A—Re—S1B6 (4)C23A—C24A—H27108.8
S1A—Re—P96.3 (7)N1A—C24A—H27108.8
S2B—Re—P92.6 (7)H26—C24A—H27107.7
S3A—Re—P94.0 (9)O1A—C25A—O2A124.8 (19)
S3B—Re—P95.9 (9)O1A—C25A—C20A126.0 (15)
N1B—Re—P176.3 (4)O2A—C25A—C20A109.2 (14)
N1A—Re—P176.8 (5)C19B—S1B—Re99.8 (9)
S2A—Re—P93.1 (5)C21B—S2B—Re105.8 (14)
S1B—Re—P96.3 (5)C23B—S3B—Re105.7 (18)
C7—P—C199.7 (4)C25B—O2B—H28109.5
C7—P—C13103.3 (4)C22B—N1B—C20B111.4 (16)
C1—P—C13102.8 (5)C22B—N1B—C24B111.8 (17)
C7—P—Re117.2 (3)C20B—N1B—C24B109.5 (15)
C1—P—Re117.3 (3)C22B—N1B—Re109.0 (14)
C13—P—Re114.2 (3)C20B—N1B—Re105.4 (9)
C2—C1—C6117.6 (12)C24B—N1B—Re109.6 (12)
C2—C1—P119.6 (8)C20B—C19B—S1B114.7 (13)
C6—C1—P122.7 (8)C20B—C19B—H29108.6
C3—C2—C1120.7 (13)S1B—C19B—H29108.6
C3—C2—H1119.6C20B—C19B—H30108.6
C1—C2—H1119.6S1B—C19B—H30108.6
C2—C3—C4120.4 (14)H29—C19B—H30107.6
C2—C3—H2119.8C19B—C20B—N1B112.9 (12)
C4—C3—H2119.8C19B—C20B—C25B115.3 (13)
C5—C4—C3120.6 (14)N1B—C20B—C25B112.5 (13)
C5—C4—H3119.7C19B—C20B—H31105.0
C3—C4—H3119.7N1B—C20B—H31105.0
C4—C5—C6118.7 (14)C25B—C20B—H31105.0
C4—C5—H4120.7C22B—C21B—S2B108 (2)
C6—C5—H4120.7C22B—C21B—H32110.1
C5—C6—C1122.0 (13)S2B—C21B—H32110.1
C5—C6—H5119.0C22B—C21B—H33110.1
C1—C6—H5119.0S2B—C21B—H33110.1
C12—C7—C8116.0 (11)H32—C21B—H33108.5
C12—C7—P118.1 (8)C21B—C22B—N1B115 (2)
C8—C7—P125.7 (8)C21B—C22B—H34108.6
C9—C8—C7123.2 (11)N1B—C22B—H34108.6
C9—C8—H6118.4C21B—C22B—H35108.6
C7—C8—H6118.4N1B—C22B—H35108.6
C10—C9—C8119.2 (12)H34—C22B—H35107.5
C10—C9—H7120.4C24B—C23B—S3B111 (3)
C8—C9—H7120.4C24B—C23B—H36109.4
C9—C10—C11118.7 (13)S3B—C23B—H36109.4
C9—C10—H8120.7C24B—C23B—H37109.4
C11—C10—H8120.7S3B—C23B—H37109.4
C12—C11—C10122.2 (13)H36—C23B—H37108.0
C12—C11—H9118.9C23B—C24B—N1B113 (2)
C10—C11—H9118.9C23B—C24B—H38109.0
C11—C12—C7120.7 (12)N1B—C24B—H38109.0
C11—C12—H10119.6C23B—C24B—H39109.0
C7—C12—H10119.6N1B—C24B—H39109.0
C18—C13—C14116.0 (12)H38—C24B—H39107.8
C18—C13—P124.2 (9)O1B—C25B—O2B124.8 (19)
C14—C13—P119.8 (9)O1B—C25B—C20B125.8 (14)
C13—C14—C15122.2 (14)O2B—C25B—C20B109.4 (14)
C13—C14—H11118.9O3A—C26A—C28A125.0 (17)
C15—C14—H11118.9O3A—C26A—C27A122.1 (16)
C16—C15—C14118.8 (14)C28A—C26A—C27A113 (3)
C16—C15—H12120.6C26A—C27A—H40109.5
C14—C15—H12120.6C26A—C27A—H41109.5
C15—C16—C17121.1 (14)H40—C27A—H41109.5
C15—C16—H13119.4C26A—C27A—H42109.5
C17—C16—H13119.4H40—C27A—H42109.5
C16—C17—C18118.8 (14)H41—C27A—H42109.5
C16—C17—H14120.6C26A—C28A—H43109.5
C18—C17—H14120.6C26A—C28A—H44109.5
C17—C18—C13123.1 (13)H43—C28A—H44109.5
C17—C18—H15118.4C26A—C28A—H45109.5
C13—C18—H15118.4H43—C28A—H45109.5
C19A—S1A—Re101.7 (13)H44—C28A—H45109.5
C21A—S2A—Re104.5 (13)O3B—C26B—C27B122.3 (16)
C23A—S3A—Re102.3 (18)O3B—C26B—C28B118.6 (16)
C25A—O2A—H16109.5C27B—C26B—C28B119 (3)
C20A—N1A—C22A110.5 (19)C26B—C27B—H46109.5
C20A—N1A—C24A114.0 (18)C26B—C27B—H47109.5
C22A—N1A—C24A105.2 (19)H46—C27B—H47109.5
C20A—N1A—Re106.1 (12)C26B—C27B—H48109.5
C22A—N1A—Re110.2 (15)H46—C27B—H48109.5
C24A—N1A—Re110.9 (14)H47—C27B—H48109.5
C20A—C19A—S1A107.8 (19)C26B—C28B—H49109.5
C20A—C19A—H17110.1C26B—C28B—H50109.5
S1A—C19A—H17110.1H49—C28B—H50109.5
C20A—C19A—H18110.1C26B—C28B—H51109.5
S1A—C19A—H18110.1H49—C28B—H51109.5
H17—C19A—H18108.5H50—C28B—H51109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2A—H16···O1Bi0.821.832.64 (3)176
O2B—H28···O1Ai0.821.822.64 (2)179
O2A—H16···O1Ai0.822.182.88 (3)144
O2B—H28···O1Bi0.822.242.93 (2)142
Symmetry code: (i) x+1, y+1, z+2.
 

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