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The title compound, [Re(C11H9N2O2)(C18H15P)(CO)2]·0.5C2H6OS or cis-[Re(CO)2(PPh3)(dpkO,OH)]·0.5dmso (dpkO,OH is hydroxy­di-2-pyridylmethano­late and dmso is dimethyl sulfoxide), obtained from a dmso solution of cis-[Re(CO)2(PPh3)(dpk)Cl] (dpk is di-2-pyridylmethanone), crystallizes in the monoclinic space group P21/c, with two independent cis-[Re(CO)2(PPh3)(dpkO,OH)] complexes and one dmso molecule in the asymmetric unit. These results confirm the facile hydro­lysis of N,N-coordinated di-2-pyridyl methanone to form a hydroxy­tris(2-pyridyl) methano­lato-κ3N,O,N′ coordinated anion. The coordinated atoms are in a pseudo-octahedral geometry, with the major distortion from octahedral geometry being due to the constraints associated with the κ3N,O,N′ binding of the hydroxy­tris(2-pyridyl)­methano­late anion. The methyl groups of the dmso molecule show orientational disorder and have an insignificant effect on the overall precision and geometry. The molecular packing shows stacks of molecular units interlocked via a network of classical intramolecular O—H...O hydrogen bonds, which link the complexes into pairs, and non-classical intermolecular C—H...O hydrogen bonds, which link the various stacks.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680403034X/hg6115sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680403034X/hg6115Isup2.hkl
Contains datablock I

CCDC reference: 217877

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • Disorder in solvent or counterion
  • R factor = 0.034
  • wR factor = 0.080
  • Data-to-parameter ratio = 14.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_C Check the Reported cell_measurement_temperature 293 PLAT200_ALERT_1_C Check the Reported cell_ambient_temperature .... 293 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.09 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.79 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C33' PLAT243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for S1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 20.00 Perc. PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 10 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 51.00 A   3 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 3 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: XSCANS in SHELXTL (Bruker, 1997); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XSCANS and PLATON (Spek, 2004); software used to prepare material for publication: XSCANS.

cis-Tris(carbonyl-κC)(triphenylphosphine-κP)[hydroxytris(2-pyridyl) methanolato-κ3N,O,N']rhenium(I)] dimethyl sulfoxide hemisolvate top
Crystal data top
[Re(CO)2(C18H15P)(C11H9N2O2)]·0.5C2H6OSF(000) = 2936
Mr = 744.77Dx = 1.629 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 45 reflections
a = 17.336 (2) Åθ = 1.9–17.6°
b = 16.5870 (19) ŵ = 4.13 mm1
c = 21.125 (3) ÅT = 293 K
β = 91.127 (10)°Block, yellow
V = 6073.4 (13) Å30.5 × 0.4 × 0.3 mm
Z = 8
Data collection top
Bruker P4
diffractometer
8772 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.025
Graphite monochromatorθmax = 25.0°, θmin = 1.9°
2θ/ω scansh = 120
Absorption correction: empirical (using intensity measurements)
ψ scan (XSCANS in SHELXTL; Bruker, 1997)
k = 191
Tmin = 0.152, Tmax = 0.290l = 2525
12608 measured reflections3 standard reflections every 97 reflections
10614 independent reflections intensity decay: none
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.080H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0327P)2 + 7.9122P]
where P = (Fo2 + 2Fc2)/3
10614 reflections(Δ/σ)max = 0.001
751 parametersΔρmax = 1.08 e Å3
0 restraintsΔρmin = 1.23 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.

# SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.250 0.012 0.556 211.1 33.9 2 0.750 - 0.012 0.444 211.3 33.2 3 0.685 0.129 0.166 12.1 0.5 4 0.250 0.488 0.056 211.2 33.9 5 0.750 0.512 - 0.056 211.1 32.5 6 0.685 0.370 0.666 12.1 0.2 7 0.315 0.629 0.334 12.1 0.3 8 0.315 0.870 0.834 12.1 0.1

_platon_squeeze_details

'SQUEEZE/PLATON (Sluis & Spek, 1990; Spek, 2003)'

Sluis, P. v. d. & Spek, A. L. (1990). Acta Cryst. A46, 194–201.

Spek, A. L. (2003). J. Appl. Cryst. 36, 7–13.

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)
Re10.497102 (11)0.157285 (12)0.845424 (9)0.03180 (6)
O10.4995 (3)0.1991 (3)0.70465 (18)0.0593 (11)
O20.3616 (2)0.0433 (3)0.8229 (2)0.0601 (11)
O30.59861 (19)0.2174 (2)0.87985 (15)0.0351 (8)
N10.5064 (2)0.1260 (2)0.94649 (19)0.0348 (9)
N20.5885 (2)0.0683 (2)0.84075 (19)0.0356 (10)
Re1'0.908351 (12)0.184678 (12)0.827974 (9)0.03513 (7)
C2'0.9924 (3)0.1542 (3)0.7794 (3)0.0463 (13)
C1'0.9094 (3)0.0786 (4)0.8588 (3)0.0458 (14)
O2'1.0430 (3)0.1373 (3)0.7455 (2)0.0694 (13)
O1'0.9120 (3)0.0109 (3)0.8741 (2)0.0738 (14)
O3'0.80578 (19)0.2363 (2)0.86476 (15)0.0359 (8)
N1'0.8989 (2)0.3052 (3)0.7847 (2)0.0389 (10)
C11'0.9546 (4)0.3495 (4)0.7587 (3)0.0520 (15)
H11'1.00430.32870.75710.070*
C12'0.9400 (4)0.4248 (4)0.7345 (3)0.0674 (19)
H12'0.97960.45490.71710.080*
C13'0.8674 (5)0.4548 (4)0.7361 (4)0.074 (2)
H13'0.85690.50620.72050.100*
C14'0.8088 (4)0.4088 (4)0.7611 (3)0.0559 (16)
H14'0.75850.42820.76160.070*
C15'0.8265 (3)0.3337 (3)0.7852 (2)0.0399 (12)
C3'0.7702 (3)0.2730 (3)0.8128 (2)0.0364 (12)
N2'0.8192 (3)0.1593 (3)0.75786 (19)0.0389 (10)
C21'0.8170 (4)0.0999 (4)0.7143 (3)0.0535 (15)
H21'0.85940.06590.71100.084*
C22'0.7546 (4)0.0877 (4)0.6749 (3)0.0679 (19)
H22'0.75440.04600.64540.098*
C23'0.6921 (4)0.1384 (5)0.6796 (3)0.070 (2)
H23'0.64870.13070.65380.077*
C24'0.6942 (3)0.2003 (4)0.7227 (3)0.0536 (15)
H24'0.65300.23590.72550.042*
C25'0.7585 (3)0.2088 (3)0.7620 (2)0.0393 (12)
O4'0.7027 (2)0.3146 (2)0.82666 (19)0.0445 (9)
H4O'0.67280.28420.84450.053*
P1'0.98688 (8)0.22460 (9)0.91591 (7)0.0396 (3)
P10.41811 (8)0.27077 (8)0.86431 (6)0.0350 (3)
C310.4661 (3)0.3676 (3)0.8527 (3)0.0408 (12)
C320.5283 (3)0.3727 (3)0.8118 (3)0.0463 (14)
H320.54350.32700.78980.059*
C330.5674 (4)0.4439 (4)0.8034 (3)0.0592 (17)
H330.60820.44630.77560.065*
C340.5460 (4)0.5115 (4)0.8363 (4)0.068 (2)
H340.57300.55950.83130.073*
C350.4845 (4)0.5079 (4)0.8767 (4)0.072 (2)
H350.46960.55370.89870.087*
C360.4454 (4)0.4371 (3)0.8843 (3)0.0545 (15)
H360.40380.43560.91140.069*
C410.3884 (3)0.2780 (3)0.9467 (2)0.0418 (13)
C420.4446 (4)0.2974 (3)0.9917 (3)0.0540 (15)
H420.49360.31270.97920.086*
C430.4277 (5)0.2940 (4)1.0556 (3)0.077 (2)
H430.46560.30671.08570.141*
C440.3549 (6)0.2719 (5)1.0750 (3)0.087 (3)
H440.34320.27091.11770.157*
C450.3015 (5)0.2521 (5)1.0308 (4)0.088 (3)
H450.25320.23521.04360.100*
C460.3163 (4)0.2561 (4)0.9671 (3)0.0623 (17)
H460.27750.24390.93760.071*
C510.3285 (3)0.2840 (3)0.8190 (2)0.0415 (13)
C520.3101 (3)0.2341 (4)0.7673 (3)0.0503 (15)
H520.34410.19320.75670.063*
C530.2425 (4)0.2438 (4)0.7315 (3)0.0607 (17)
H530.23140.20930.69780.069*
C540.1930 (4)0.3043 (4)0.7462 (3)0.0637 (18)
H540.14770.31110.72260.056*
C560.2758 (3)0.3453 (4)0.8322 (3)0.0511 (15)
H560.28600.37960.86610.069*
C42'1.0976 (4)0.3509 (4)0.9303 (3)0.0611 (17)
H42'1.13490.31150.93760.075*
S10.6967 (3)0.4589 (3)0.98159 (16)0.1643 (15)
C36'1.1294 (3)0.1624 (4)0.8821 (3)0.0516 (15)
H36'1.12470.19670.84740.060*
O40.7019 (2)0.1893 (2)0.94942 (16)0.0429 (9)
H4O0.73530.19620.92300.059*
C20.4128 (3)0.0890 (3)0.8297 (3)0.0415 (13)
C150.5780 (3)0.1369 (3)0.9704 (2)0.0378 (12)
C30.6350 (3)0.1611 (3)0.9196 (2)0.0367 (12)
C210.5922 (3)0.0022 (3)0.8041 (2)0.0440 (13)
H210.55110.00970.77680.067*
C220.6553 (4)0.0483 (4)0.8061 (3)0.0550 (16)
H220.65660.09390.78060.083*
C230.7167 (3)0.0304 (4)0.8462 (3)0.0551 (16)
H230.76010.06330.84790.059*
C240.7121 (3)0.0368 (3)0.8834 (3)0.0458 (13)
H240.75250.04960.91120.053*
C250.6486 (3)0.0852 (3)0.8799 (2)0.0351 (11)
C51'0.9412 (3)0.2221 (4)0.9936 (3)0.0458 (13)
C130.5369 (4)0.0994 (4)1.0727 (3)0.0592 (17)
H130.54690.09091.11560.097*
O50.7059 (3)0.5011 (4)1.0425 (2)0.0900 (17)
C46'0.9669 (5)0.3891 (4)0.9072 (3)0.0679 (19)
H46'0.91560.37560.89910.102*
C31'1.0738 (3)0.1628 (3)0.9282 (3)0.0445 (13)
C44'1.0632 (7)0.4902 (5)0.9223 (4)0.094 (3)
H44'1.07740.54420.92430.121*
C35'1.1918 (4)0.1111 (4)0.8876 (3)0.0642 (18)
H35'1.22950.11150.85680.062*
C140.5966 (4)0.1240 (4)1.0333 (3)0.0510 (15)
H140.64660.13141.04890.076*
C120.4643 (4)0.0879 (4)1.0484 (3)0.0543 (16)
H120.42460.07111.07430.082*
C550.2100 (4)0.3565 (4)0.7970 (3)0.0602 (17)
H550.17650.39840.80650.064*
C110.4507 (3)0.1014 (3)0.9852 (3)0.0448 (13)
H110.40130.09330.96850.064*
C41'1.0215 (4)0.3288 (4)0.9172 (3)0.0484 (14)
C53'0.9363 (6)0.2629 (5)1.1027 (3)0.088 (3)
H53'0.95740.29161.13660.139*
C43'1.1177 (5)0.4320 (6)0.9325 (4)0.089 (3)
H43'1.16870.44670.94090.096*
C32'1.0808 (4)0.1104 (5)0.9787 (3)0.077 (2)
H32'1.04340.10921.00970.082*
C52'0.9718 (5)0.2656 (5)1.0449 (3)0.078 (2)
H52'1.01610.29641.04000.112*
C34'1.1987 (5)0.0601 (5)0.9375 (5)0.091 (3)
H34'1.24090.02550.94070.082*
C54'0.8718 (5)0.2197 (5)1.1109 (3)0.082 (2)
H54'0.84820.21901.15000.117*
C55'0.8414 (4)0.1770 (5)1.0618 (3)0.077 (2)
H55'0.79710.14641.06740.075*
C56'0.8761 (4)0.1788 (4)1.0032 (3)0.0632 (18)
H56'0.85430.14970.96970.075*
C33'1.1445 (5)0.0592 (6)0.9827 (5)0.112 (3)
H33'1.14970.02411.01680.110*
C45'0.9893 (6)0.4704 (5)0.9095 (4)0.092 (3)
H45'0.95290.51070.90220.159*
C10.4989 (3)0.1829 (3)0.7592 (3)0.0410 (12)
C4A0.6372 (9)0.3910 (10)0.9779 (8)0.108 (7)0.573 (12)
H4AA0.58630.41360.97420.162*0.573 (12)
H4AB0.64100.35871.01560.162*0.573 (12)
H4AC0.64690.35790.94160.162*0.573 (12)
C50.7734 (10)0.3804 (10)0.9858 (9)0.269 (11)
H5A0.76530.34631.02180.404*
H5B0.82300.40590.98990.404*
H5C0.77160.34850.94790.404*
C40.7367 (13)0.4913 (15)0.9216 (7)0.107 (9)0.427 (12)
H4A0.70840.53680.90530.160*0.427 (12)
H4B0.73780.44970.89010.160*0.427 (12)
H4C0.78840.50750.93240.160*0.427 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Re10.03111 (11)0.03501 (11)0.02937 (11)0.00027 (8)0.00320 (8)0.00043 (8)
O10.070 (3)0.074 (3)0.034 (2)0.004 (2)0.001 (2)0.007 (2)
O20.044 (2)0.058 (3)0.079 (3)0.011 (2)0.006 (2)0.012 (2)
O30.037 (2)0.0380 (18)0.0298 (17)0.0050 (16)0.0022 (15)0.0037 (15)
N10.039 (2)0.030 (2)0.036 (2)0.0003 (19)0.0102 (19)0.0013 (18)
N20.036 (2)0.040 (2)0.031 (2)0.0020 (19)0.0037 (19)0.0026 (18)
Re1'0.03347 (12)0.03871 (12)0.03335 (11)0.00011 (9)0.00437 (9)0.00029 (9)
C2'0.044 (3)0.049 (3)0.046 (3)0.005 (3)0.001 (3)0.003 (3)
C1'0.033 (3)0.056 (4)0.048 (3)0.006 (3)0.005 (2)0.005 (3)
O2'0.062 (3)0.090 (3)0.057 (3)0.015 (3)0.022 (2)0.008 (2)
O1'0.082 (3)0.047 (3)0.093 (4)0.006 (2)0.015 (3)0.020 (2)
O3'0.0353 (19)0.041 (2)0.0312 (17)0.0002 (15)0.0016 (15)0.0019 (15)
N1'0.034 (2)0.041 (2)0.042 (3)0.005 (2)0.006 (2)0.004 (2)
C11'0.047 (4)0.056 (4)0.053 (4)0.010 (3)0.007 (3)0.005 (3)
C12'0.062 (5)0.066 (5)0.075 (5)0.021 (4)0.013 (4)0.019 (4)
C13'0.084 (5)0.049 (4)0.089 (5)0.015 (4)0.009 (4)0.021 (4)
C14'0.051 (4)0.050 (4)0.067 (4)0.003 (3)0.004 (3)0.013 (3)
C15'0.037 (3)0.049 (3)0.034 (3)0.000 (2)0.002 (2)0.005 (2)
C3'0.030 (3)0.039 (3)0.040 (3)0.002 (2)0.005 (2)0.003 (2)
N2'0.045 (3)0.042 (2)0.030 (2)0.003 (2)0.0030 (19)0.0022 (19)
C21'0.065 (4)0.050 (3)0.046 (3)0.004 (3)0.000 (3)0.002 (3)
C22'0.078 (5)0.073 (5)0.053 (4)0.017 (4)0.001 (4)0.013 (3)
C23'0.057 (4)0.095 (6)0.059 (4)0.020 (4)0.013 (3)0.013 (4)
C24'0.041 (3)0.067 (4)0.052 (4)0.003 (3)0.003 (3)0.008 (3)
C25'0.035 (3)0.047 (3)0.036 (3)0.006 (2)0.003 (2)0.007 (2)
O4'0.034 (2)0.045 (2)0.055 (2)0.0038 (17)0.0096 (18)0.0077 (18)
P1'0.0366 (8)0.0465 (8)0.0360 (7)0.0004 (6)0.0032 (6)0.0002 (6)
P10.0355 (7)0.0361 (7)0.0335 (7)0.0005 (6)0.0028 (6)0.0003 (5)
C310.035 (3)0.038 (3)0.049 (3)0.001 (2)0.005 (2)0.006 (2)
C320.040 (3)0.045 (3)0.053 (3)0.005 (3)0.001 (3)0.014 (3)
C330.045 (4)0.046 (4)0.086 (5)0.003 (3)0.002 (3)0.023 (3)
C340.054 (4)0.043 (4)0.105 (6)0.010 (3)0.023 (4)0.019 (4)
C350.067 (5)0.044 (4)0.105 (6)0.009 (3)0.003 (4)0.006 (4)
C360.049 (4)0.042 (3)0.073 (4)0.001 (3)0.004 (3)0.002 (3)
C410.046 (3)0.041 (3)0.038 (3)0.003 (3)0.006 (3)0.005 (2)
C420.068 (4)0.048 (3)0.046 (3)0.004 (3)0.005 (3)0.005 (3)
C430.123 (7)0.064 (5)0.043 (4)0.001 (5)0.011 (4)0.006 (3)
C440.133 (8)0.090 (6)0.040 (4)0.016 (6)0.021 (5)0.002 (4)
C450.089 (6)0.114 (7)0.062 (5)0.015 (5)0.041 (5)0.012 (5)
C460.051 (4)0.085 (5)0.052 (4)0.001 (3)0.016 (3)0.006 (3)
C510.041 (3)0.044 (3)0.039 (3)0.005 (3)0.003 (2)0.008 (2)
C520.044 (3)0.060 (4)0.047 (3)0.005 (3)0.004 (3)0.001 (3)
C530.050 (4)0.082 (5)0.050 (4)0.003 (4)0.004 (3)0.002 (3)
C540.036 (3)0.093 (5)0.062 (4)0.000 (3)0.004 (3)0.024 (4)
C560.049 (4)0.059 (4)0.045 (3)0.006 (3)0.001 (3)0.005 (3)
C42'0.056 (4)0.062 (4)0.066 (4)0.009 (3)0.009 (3)0.017 (3)
S10.192 (4)0.195 (4)0.105 (2)0.031 (3)0.008 (2)0.055 (2)
C36'0.041 (3)0.064 (4)0.050 (3)0.008 (3)0.001 (3)0.001 (3)
O40.040 (2)0.057 (2)0.0326 (19)0.0096 (18)0.0014 (16)0.0001 (17)
C20.038 (3)0.042 (3)0.045 (3)0.007 (3)0.004 (2)0.004 (2)
C150.044 (3)0.037 (3)0.033 (3)0.002 (2)0.004 (2)0.002 (2)
C30.036 (3)0.041 (3)0.033 (3)0.003 (2)0.001 (2)0.002 (2)
C210.048 (3)0.046 (3)0.037 (3)0.001 (3)0.008 (2)0.005 (2)
C220.062 (4)0.047 (3)0.057 (4)0.006 (3)0.018 (3)0.010 (3)
C230.039 (3)0.060 (4)0.067 (4)0.016 (3)0.006 (3)0.000 (3)
C240.033 (3)0.053 (3)0.052 (3)0.006 (3)0.003 (3)0.002 (3)
C250.038 (3)0.039 (3)0.029 (3)0.002 (2)0.007 (2)0.006 (2)
C51'0.043 (3)0.057 (3)0.038 (3)0.001 (3)0.003 (3)0.003 (3)
C130.077 (5)0.065 (4)0.036 (3)0.004 (4)0.013 (3)0.013 (3)
O50.083 (4)0.112 (4)0.075 (3)0.012 (3)0.001 (3)0.035 (3)
C46'0.084 (5)0.060 (4)0.060 (4)0.002 (4)0.008 (4)0.010 (3)
C31'0.041 (3)0.048 (3)0.045 (3)0.004 (3)0.002 (3)0.001 (3)
C44'0.142 (9)0.060 (5)0.082 (6)0.030 (6)0.024 (6)0.011 (4)
C35'0.042 (4)0.074 (5)0.077 (5)0.002 (3)0.009 (3)0.012 (4)
C140.057 (4)0.062 (4)0.035 (3)0.002 (3)0.001 (3)0.005 (3)
C120.062 (4)0.057 (4)0.044 (3)0.001 (3)0.021 (3)0.009 (3)
C550.045 (4)0.068 (4)0.068 (4)0.013 (3)0.007 (3)0.015 (4)
C110.045 (3)0.044 (3)0.046 (3)0.001 (3)0.015 (3)0.006 (2)
C41'0.056 (4)0.053 (4)0.037 (3)0.007 (3)0.002 (3)0.003 (3)
C53'0.120 (7)0.106 (6)0.039 (4)0.022 (6)0.013 (4)0.014 (4)
C43'0.076 (6)0.093 (6)0.098 (6)0.042 (5)0.020 (5)0.032 (5)
C32'0.063 (5)0.096 (6)0.073 (5)0.023 (4)0.013 (4)0.028 (4)
C52'0.094 (6)0.098 (6)0.042 (4)0.029 (5)0.014 (4)0.017 (4)
C34'0.061 (5)0.081 (5)0.129 (8)0.028 (4)0.009 (5)0.025 (5)
C54'0.098 (6)0.113 (7)0.036 (4)0.015 (5)0.020 (4)0.004 (4)
C55'0.054 (4)0.126 (7)0.051 (4)0.006 (4)0.017 (3)0.016 (4)
C56'0.055 (4)0.092 (5)0.042 (3)0.010 (4)0.003 (3)0.006 (3)
C33'0.092 (7)0.126 (8)0.118 (7)0.050 (6)0.023 (6)0.060 (6)
C45'0.140 (9)0.055 (5)0.079 (5)0.007 (5)0.013 (6)0.012 (4)
C10.040 (3)0.043 (3)0.040 (3)0.001 (2)0.001 (2)0.006 (2)
C4A0.095 (12)0.109 (13)0.120 (13)0.046 (10)0.016 (10)0.047 (11)
C50.24 (2)0.248 (19)0.32 (2)0.104 (16)0.057 (17)0.186 (19)
C40.122 (18)0.16 (2)0.035 (9)0.013 (16)0.019 (10)0.015 (11)
Geometric parameters (Å, º) top
Re1—C11.871 (5)C52—C531.391 (8)
Re1—C21.874 (6)C52—H520.9300
Re1—O32.137 (3)C53—C541.360 (9)
Re1—N22.169 (4)C53—H530.9300
Re1—N12.200 (4)C54—C551.405 (10)
Re1—P12.3662 (14)C54—H540.9300
O1—C11.184 (6)C56—C551.362 (8)
O2—C21.173 (6)C56—H560.9300
O3—C31.398 (6)C42'—C43'1.391 (10)
N1—C111.340 (6)C42'—C41'1.390 (8)
N1—C151.343 (7)C42'—H42'0.9300
N2—C211.344 (6)S1—O51.471 (5)
N2—C251.347 (6)S1—C4A1.529 (13)
Re1'—C2'1.869 (6)S1—C41.551 (18)
Re1'—C1'1.877 (6)S1—C51.863 (15)
Re1'—O3'2.134 (3)C36'—C35'1.381 (9)
Re1'—N2'2.161 (4)C36'—C31'1.384 (8)
Re1'—N1'2.204 (4)C36'—H36'0.9300
Re1'—P1'2.3756 (15)O4—C31.391 (6)
C2'—O2'1.177 (7)O4—H4O0.8200
C1'—O1'1.169 (7)C15—C141.378 (7)
O3'—C3'1.388 (6)C15—C31.525 (7)
N1'—C11'1.338 (7)C3—C251.533 (7)
N1'—C15'1.341 (7)C21—C221.379 (8)
C11'—C12'1.371 (9)C21—H210.9300
C11'—H11'0.9300C22—C231.379 (8)
C12'—C13'1.355 (10)C22—H220.9300
C12'—H12'0.9300C23—C241.368 (8)
C13'—C14'1.382 (9)C23—H230.9300
C13'—H13'0.9300C24—C251.364 (7)
C14'—C15'1.379 (8)C24—H240.9300
C14'—H14'0.9300C51'—C56'1.355 (8)
C15'—C3'1.525 (7)C51'—C52'1.399 (8)
C3'—O4'1.395 (6)C13—C121.364 (9)
C3'—C25'1.523 (7)C13—C141.402 (8)
N2'—C25'1.340 (7)C13—H130.9300
N2'—C21'1.349 (7)C46'—C41'1.391 (9)
C21'—C22'1.367 (9)C46'—C45'1.404 (10)
C21'—H21'0.9300C46'—H46'0.9300
C22'—C23'1.377 (10)C31'—C32'1.380 (8)
C22'—H22'0.9300C44'—C45'1.346 (12)
C23'—C24'1.372 (9)C44'—C43'1.364 (12)
C23'—H23'0.9300C44'—H44'0.9300
C24'—C25'1.383 (8)C35'—C34'1.355 (10)
C24'—H24'0.9300C35'—H35'0.9300
O4'—H4O'0.8200C14—H140.9300
P1'—C41'1.829 (6)C12—C111.371 (8)
P1'—C31'1.836 (6)C12—H120.9300
P1'—C51'1.837 (6)C55—H550.9300
P1—C511.822 (5)C11—H110.9300
P1—C311.828 (5)C53'—C54'1.343 (11)
P1—C411.830 (5)C53'—C52'1.379 (9)
C31—C361.382 (8)C53'—H53'0.9300
C31—C321.397 (8)C43'—H43'0.9300
C32—C331.376 (8)C32'—C33'1.394 (10)
C32—H320.9300C32'—H32'0.9300
C33—C341.373 (9)C52'—H52'0.9300
C33—H330.9300C34'—C33'1.354 (11)
C34—C351.381 (10)C34'—H34'0.9300
C34—H340.9300C54'—C55'1.353 (10)
C35—C361.367 (9)C54'—H54'0.9300
C35—H350.9300C55'—C56'1.388 (9)
C36—H360.9300C55'—H55'0.9300
C41—C461.378 (8)C56'—H56'0.9300
C41—C421.386 (8)C33'—H33'0.9300
C42—C431.388 (9)C45'—H45'0.9300
C42—H420.9300C4A—H4AA0.9600
C43—C441.383 (11)C4A—H4AB0.9600
C43—H430.9300C4A—H4AC0.9600
C44—C451.342 (12)C5—H5A0.9600
C44—H440.9300C5—H5B0.9600
C45—C461.377 (9)C5—H5C0.9600
C45—H450.9300C4—H4A0.9600
C46—H460.9300C4—H4B0.9600
C51—C561.399 (8)C4—H4C0.9600
C51—C521.401 (8)
C1—Re1—C289.6 (2)C52—C51—P1121.2 (4)
C1—Re1—O3101.30 (19)C53—C52—C51122.2 (6)
C2—Re1—O3167.52 (18)C53—C52—H52118.9
C1—Re1—N294.8 (2)C51—C52—H52118.9
C2—Re1—N298.55 (19)C54—C53—C52119.3 (6)
O3—Re1—N274.66 (14)C54—C53—H53120.4
C1—Re1—N1174.8 (2)C52—C53—H53120.4
C2—Re1—N194.1 (2)C53—C54—C55120.3 (6)
O3—Re1—N174.67 (14)C53—C54—H54119.8
N2—Re1—N181.04 (15)C55—C54—H54119.8
C1—Re1—P190.23 (17)C55—C56—C51122.2 (6)
C2—Re1—P193.37 (16)C55—C56—H56118.9
O3—Re1—P192.69 (10)C51—C56—H56118.9
N2—Re1—P1167.07 (11)C43'—C42'—C41'119.8 (7)
N1—Re1—P193.18 (11)C43'—C42'—H42'120.1
C3—O3—Re1104.6 (3)C41'—C42'—H42'120.1
C11—N1—C15118.9 (4)O5—S1—C4A117.1 (7)
C11—N1—Re1128.6 (4)O5—S1—C4120.5 (9)
C15—N1—Re1112.5 (3)C4A—S1—C4121.7 (10)
C21—N2—C25118.6 (5)O5—S1—C5103.1 (6)
C21—N2—Re1128.6 (4)C4A—S1—C588.1 (9)
C25—N2—Re1112.8 (3)C4—S1—C587.2 (11)
C2'—Re1'—C1'86.3 (2)C35'—C36'—C31'120.0 (6)
C2'—Re1'—O3'166.67 (19)C35'—C36'—H36'120.0
C1'—Re1'—O3'104.62 (19)C31'—C36'—H36'120.0
C2'—Re1'—N2'97.2 (2)C3—O4—H4O109.5
C1'—Re1'—N2'93.3 (2)O2—C2—Re1175.9 (5)
O3'—Re1'—N2'74.81 (14)N1—C15—C14122.5 (5)
C2'—Re1'—N1'94.0 (2)N1—C15—C3112.2 (4)
C1'—Re1'—N1'174.4 (2)C14—C15—C3125.2 (5)
O3'—Re1'—N1'74.41 (14)O4—C3—O3114.2 (4)
N2'—Re1'—N1'81.11 (16)O4—C3—C15108.4 (4)
C2'—Re1'—P1'93.66 (18)O3—C3—C15107.9 (4)
C1'—Re1'—P1'89.33 (18)O4—C3—C25112.8 (4)
O3'—Re1'—P1'94.14 (9)O3—C3—C25107.0 (4)
N2'—Re1'—P1'168.94 (12)C15—C3—C25106.2 (4)
N1'—Re1'—P1'96.24 (12)N2—C21—C22121.7 (5)
O2'—C2'—Re1'175.7 (5)N2—C21—H21119.2
O1'—C1'—Re1'175.3 (5)C22—C21—H21119.2
C3'—O3'—Re1'104.4 (3)C21—C22—C23119.4 (5)
C11'—N1'—C15'119.5 (5)C21—C22—H22120.3
C11'—N1'—Re1'128.3 (4)C23—C22—H22120.3
C15'—N1'—Re1'112.2 (3)C24—C23—C22118.4 (5)
N1'—C11'—C12'121.6 (6)C24—C23—H23120.8
N1'—C11'—H11'119.2C22—C23—H23120.8
C12'—C11'—H11'119.2C25—C24—C23120.3 (5)
C13'—C12'—C11'119.3 (6)C25—C24—H24119.8
C13'—C12'—H12'120.4C23—C24—H24119.8
C11'—C12'—H12'120.4N2—C25—C24121.7 (5)
C12'—C13'—C14'119.8 (6)N2—C25—C3112.4 (4)
C12'—C13'—H13'120.1C24—C25—C3125.9 (5)
C14'—C13'—H13'120.1C56'—C51'—C52'117.5 (6)
C15'—C14'—C13'118.7 (6)C56'—C51'—P1'121.4 (5)
C15'—C14'—H14'120.7C52'—C51'—P1'121.1 (5)
C13'—C14'—H14'120.7C12—C13—C14120.2 (5)
N1'—C15'—C14'121.1 (5)C12—C13—H13119.9
N1'—C15'—C3'112.1 (4)C14—C13—H13119.9
C14'—C15'—C3'126.8 (5)C41'—C46'—C45'119.9 (8)
O3'—C3'—O4'114.4 (4)C41'—C46'—H46'120.0
O3'—C3'—C25'107.6 (4)C45'—C46'—H46'120.0
O4'—C3'—C25'113.1 (4)C32'—C31'—C36'119.3 (6)
O3'—C3'—C15'108.3 (4)C32'—C31'—P1'121.3 (5)
O4'—C3'—C15'107.4 (4)C36'—C31'—P1'119.0 (4)
C25'—C3'—C15'105.6 (4)C45'—C44'—C43'120.8 (8)
C25'—N2'—C21'118.7 (5)C45'—C44'—H44'119.6
C25'—N2'—Re1'112.9 (3)C43'—C44'—H44'119.6
C21'—N2'—Re1'128.3 (4)C34'—C35'—C36'120.5 (7)
N2'—C21'—C22'122.3 (6)C34'—C35'—H35'119.7
N2'—C21'—H21'118.8C36'—C35'—H35'119.7
C22'—C21'—H21'118.8C15—C14—C13117.2 (6)
C21'—C22'—C23'118.7 (6)C15—C14—H14121.4
C21'—C22'—H22'120.7C13—C14—H14121.4
C23'—C22'—H22'120.7C13—C12—C11118.9 (5)
C24'—C23'—C22'119.6 (6)C13—C12—H12120.6
C24'—C23'—H23'120.2C11—C12—H12120.6
C22'—C23'—H23'120.2C56—C55—C54119.6 (6)
C23'—C24'—C25'119.1 (6)C56—C55—H55120.2
C23'—C24'—H24'120.5C54—C55—H55120.2
C25'—C24'—H24'120.5N1—C11—C12122.2 (6)
N2'—C25'—C24'121.5 (5)N1—C11—H11118.9
N2'—C25'—C3'112.3 (4)C12—C11—H11118.9
C24'—C25'—C3'126.2 (5)C42'—C41'—C46'118.7 (6)
C3'—O4'—H4O'109.5C42'—C41'—P1'124.2 (5)
C41'—P1'—C31'104.9 (3)C46'—C41'—P1'117.1 (5)
C41'—P1'—C51'99.0 (3)C54'—C53'—C52'121.2 (7)
C31'—P1'—C51'103.2 (3)C54'—C53'—H53'119.4
C41'—P1'—Re1'117.26 (19)C52'—C53'—H53'119.4
C31'—P1'—Re1'114.25 (19)C44'—C43'—C42'120.5 (8)
C51'—P1'—Re1'116.20 (19)C44'—C43'—H43'119.8
C51—P1—C31102.1 (2)C42'—C43'—H43'119.8
C51—P1—C41103.9 (3)C31'—C32'—C33'119.2 (7)
C31—P1—C41102.0 (3)C31'—C32'—H32'120.4
C51—P1—Re1119.82 (19)C33'—C32'—H32'120.4
C31—P1—Re1114.19 (18)C53'—C52'—C51'120.0 (7)
C41—P1—Re1112.79 (18)C53'—C52'—H52'120.0
C36—C31—C32117.3 (5)C51'—C52'—H52'120.0
C36—C31—P1123.0 (4)C33'—C34'—C35'120.2 (7)
C32—C31—P1119.7 (4)C33'—C34'—H34'119.9
C33—C32—C31121.3 (6)C35'—C34'—H34'119.9
C33—C32—H32119.4C53'—C54'—C55'119.6 (7)
C31—C32—H32119.4C53'—C54'—H54'120.2
C34—C33—C32119.9 (6)C55'—C54'—H54'120.2
C34—C33—H33120.1C54'—C55'—C56'120.2 (7)
C32—C33—H33120.1C54'—C55'—H55'119.9
C33—C34—C35119.7 (6)C56'—C55'—H55'119.9
C33—C34—H34120.1C51'—C56'—C55'121.4 (7)
C35—C34—H34120.1C51'—C56'—H56'119.3
C36—C35—C34120.0 (7)C55'—C56'—H56'119.3
C36—C35—H35120.0C34'—C33'—C32'120.8 (8)
C34—C35—H35120.0C34'—C33'—H33'119.6
C35—C36—C31121.7 (6)C32'—C33'—H33'119.6
C35—C36—H36119.2C44'—C45'—C46'120.2 (8)
C31—C36—H36119.2C44'—C45'—H45'119.9
C46—C41—C42118.5 (5)C46'—C45'—H45'119.9
C46—C41—P1123.6 (5)O1—C1—Re1179.6 (5)
C42—C41—P1117.4 (4)S1—C4A—H4AA109.5
C41—C42—C43119.9 (7)S1—C4A—H4AB109.5
C41—C42—H42120.1H4AA—C4A—H4AB109.5
C43—C42—H42120.1S1—C4A—H4AC109.5
C44—C43—C42120.7 (7)H4AA—C4A—H4AC109.5
C44—C43—H43119.7H4AB—C4A—H4AC109.5
C42—C43—H43119.7S1—C5—H5A109.5
C45—C44—C43118.6 (7)S1—C5—H5B109.5
C45—C44—H44120.7H5A—C5—H5B109.5
C43—C44—H44120.7S1—C5—H5C109.5
C44—C45—C46122.0 (8)H5A—C5—H5C109.5
C44—C45—H45119.0H5B—C5—H5C109.5
C46—C45—H45119.0S1—C4—H4A109.5
C45—C46—C41120.3 (7)S1—C4—H4B109.5
C45—C46—H46119.9H4A—C4—H4B109.5
C41—C46—H46119.9S1—C4—H4C109.5
C56—C51—C52116.4 (5)H4A—C4—H4C109.5
C56—C51—P1122.4 (4)H4B—C4—H4C109.5
C1—Re1—O3—C3135.0 (3)C41—P1—C31—C32147.6 (4)
C2—Re1—O3—C315.2 (9)Re1—P1—C31—C3225.6 (5)
N2—Re1—O3—C343.1 (3)C36—C31—C32—C330.2 (8)
N1—Re1—O3—C341.6 (3)P1—C31—C32—C33177.9 (4)
P1—Re1—O3—C3134.2 (3)C31—C32—C33—C340.8 (9)
C2—Re1—N1—C1127.9 (5)C32—C33—C34—C351.2 (10)
O3—Re1—N1—C11157.6 (5)C33—C34—C35—C360.6 (11)
N2—Re1—N1—C11125.9 (4)C34—C35—C36—C310.5 (11)
P1—Re1—N1—C1165.7 (4)C32—C31—C36—C350.9 (9)
C2—Re1—N1—C15154.6 (4)P1—C31—C36—C35177.2 (5)
O3—Re1—N1—C1519.8 (3)C51—P1—C41—C4629.2 (6)
N2—Re1—N1—C1556.6 (3)C31—P1—C41—C46135.1 (5)
P1—Re1—N1—C15111.8 (3)Re1—P1—C41—C46102.0 (5)
C1—Re1—N2—C2156.5 (4)C51—P1—C41—C42158.7 (4)
C2—Re1—N2—C2133.8 (5)C31—P1—C41—C4252.9 (5)
O3—Re1—N2—C21156.9 (4)Re1—P1—C41—C4270.0 (5)
N1—Re1—N2—C21126.6 (4)C46—C41—C42—C430.4 (9)
P1—Re1—N2—C21169.2 (4)P1—C41—C42—C43172.1 (5)
C1—Re1—N2—C25122.2 (3)C41—C42—C43—C440.5 (11)
C2—Re1—N2—C25147.5 (3)C42—C43—C44—C451.5 (12)
O3—Re1—N2—C2521.8 (3)C43—C44—C45—C462.5 (13)
N1—Re1—N2—C2554.6 (3)C44—C45—C46—C412.5 (12)
P1—Re1—N2—C259.5 (7)C42—C41—C46—C451.3 (10)
C2'—Re1'—O3'—C3'12.2 (10)P1—C41—C46—C45170.6 (6)
C1'—Re1'—O3'—C3'131.7 (3)C31—P1—C51—C5659.1 (5)
N2'—Re1'—O3'—C3'42.3 (3)C41—P1—C51—C5646.6 (5)
N1'—Re1'—O3'—C3'42.5 (3)Re1—P1—C51—C56173.6 (4)
P1'—Re1'—O3'—C3'137.9 (3)C31—P1—C51—C52118.9 (5)
C2'—Re1'—N1'—C11'27.3 (5)C41—P1—C51—C52135.4 (5)
O3'—Re1'—N1'—C11'159.4 (5)Re1—P1—C51—C528.4 (5)
N2'—Re1'—N1'—C11'124.0 (5)C56—C51—C52—C531.0 (9)
P1'—Re1'—N1'—C11'66.8 (5)P1—C51—C52—C53179.1 (5)
C2'—Re1'—N1'—C15'151.7 (4)C51—C52—C53—C540.9 (10)
O3'—Re1'—N1'—C15'21.6 (3)C52—C53—C54—C550.2 (10)
N2'—Re1'—N1'—C15'55.0 (4)C52—C51—C56—C550.1 (9)
P1'—Re1'—N1'—C15'114.1 (4)P1—C51—C56—C55178.0 (5)
C15'—N1'—C11'—C12'2.2 (9)C11—N1—C15—C140.2 (8)
Re1'—N1'—C11'—C12'178.8 (5)Re1—N1—C15—C14177.5 (4)
N1'—C11'—C12'—C13'0.7 (10)C11—N1—C15—C3177.3 (4)
C11'—C12'—C13'—C14'1.2 (11)Re1—N1—C15—C35.0 (5)
C12'—C13'—C14'—C15'1.5 (11)Re1—O3—C3—O4177.7 (3)
C11'—N1'—C15'—C14'1.9 (8)Re1—O3—C3—C1557.1 (4)
Re1'—N1'—C15'—C14'179.0 (4)Re1—O3—C3—C2556.7 (4)
C11'—N1'—C15'—C3'176.5 (5)N1—C15—C3—O4166.2 (4)
Re1'—N1'—C15'—C3'2.7 (5)C14—C15—C3—O416.4 (7)
C13'—C14'—C15'—N1'0.0 (9)N1—C15—C3—O342.1 (6)
C13'—C14'—C15'—C3'178.0 (6)C14—C15—C3—O3140.5 (5)
Re1'—O3'—C3'—O4'177.1 (3)N1—C15—C3—C2572.3 (5)
Re1'—O3'—C3'—C25'56.4 (4)C14—C15—C3—C25105.1 (6)
Re1'—O3'—C3'—C15'57.4 (4)C25—N2—C21—C220.4 (8)
N1'—C15'—C3'—O3'40.7 (6)Re1—N2—C21—C22179.1 (4)
C14'—C15'—C3'—O3'141.1 (5)N2—C21—C22—C230.5 (9)
N1'—C15'—C3'—O4'164.7 (4)C21—C22—C23—C240.7 (9)
C14'—C15'—C3'—O4'17.1 (7)C22—C23—C24—C250.9 (9)
N1'—C15'—C3'—C25'74.4 (5)C21—N2—C25—C240.5 (7)
C14'—C15'—C3'—C25'103.9 (6)Re1—N2—C25—C24179.4 (4)
C2'—Re1'—N2'—C25'148.0 (4)C21—N2—C25—C3178.6 (4)
C1'—Re1'—N2'—C25'125.3 (4)Re1—N2—C25—C32.5 (5)
O3'—Re1'—N2'—C25'21.1 (3)C23—C24—C25—N20.8 (8)
N1'—Re1'—N2'—C25'55.1 (3)C23—C24—C25—C3178.6 (5)
P1'—Re1'—N2'—C25'21.8 (9)O4—C3—C25—N2166.6 (4)
C2'—Re1'—N2'—C21'34.9 (5)O3—C3—C25—N240.2 (5)
C1'—Re1'—N2'—C21'51.8 (5)C15—C3—C25—N274.8 (5)
O3'—Re1'—N2'—C21'156.0 (5)O4—C3—C25—C2415.4 (7)
N1'—Re1'—N2'—C21'127.8 (5)O3—C3—C25—C24141.8 (5)
P1'—Re1'—N2'—C21'155.3 (5)C15—C3—C25—C24103.2 (6)
C25'—N2'—C21'—C22'0.9 (8)C41'—P1'—C51'—C56'145.0 (6)
Re1'—N2'—C21'—C22'176.1 (5)C31'—P1'—C51'—C56'107.3 (6)
N2'—C21'—C22'—C23'0.4 (10)Re1'—P1'—C51'—C56'18.6 (6)
C21'—C22'—C23'—C24'1.1 (11)C41'—P1'—C51'—C52'34.2 (6)
C22'—C23'—C24'—C25'2.1 (10)C31'—P1'—C51'—C52'73.5 (6)
C21'—N2'—C25'—C24'0.1 (8)Re1'—P1'—C51'—C52'160.7 (5)
Re1'—N2'—C25'—C24'177.5 (4)C35'—C36'—C31'—C32'1.3 (9)
C21'—N2'—C25'—C3'179.4 (5)C35'—C36'—C31'—P1'174.2 (5)
Re1'—N2'—C25'—C3'3.1 (5)C41'—P1'—C31'—C32'121.1 (6)
C23'—C24'—C25'—N2'1.6 (9)C51'—P1'—C31'—C32'17.9 (6)
C23'—C24'—C25'—C3'179.2 (6)Re1'—P1'—C31'—C32'109.2 (6)
O3'—C3'—C25'—N2'40.6 (5)C41'—P1'—C31'—C36'66.1 (5)
O4'—C3'—C25'—N2'167.9 (4)C51'—P1'—C31'—C36'169.3 (5)
C15'—C3'—C25'—N2'74.9 (5)Re1'—P1'—C31'—C36'63.7 (5)
O3'—C3'—C25'—C24'140.1 (5)C31'—C36'—C35'—C34'0.9 (10)
O4'—C3'—C25'—C24'12.8 (7)N1—C15—C14—C130.7 (9)
C15'—C3'—C25'—C24'104.4 (6)C3—C15—C14—C13177.8 (5)
C2'—Re1'—P1'—C41'88.4 (3)C12—C13—C14—C151.0 (9)
C1'—Re1'—P1'—C41'174.6 (3)C14—C13—C12—C110.6 (10)
O3'—Re1'—P1'—C41'80.8 (2)C51—C56—C55—C541.2 (9)
N2'—Re1'—P1'—C41'81.5 (7)C53—C54—C55—C561.2 (10)
N1'—Re1'—P1'—C41'6.1 (3)C15—N1—C11—C120.7 (8)
C2'—Re1'—P1'—C31'34.9 (3)Re1—N1—C11—C12176.6 (4)
C1'—Re1'—P1'—C31'51.3 (3)C13—C12—C11—N10.3 (9)
O3'—Re1'—P1'—C31'155.9 (2)C43'—C42'—C41'—C46'0.8 (10)
N2'—Re1'—P1'—C31'155.2 (6)C43'—C42'—C41'—P1'177.6 (5)
N1'—Re1'—P1'—C31'129.3 (2)C45'—C46'—C41'—C42'1.0 (10)
C2'—Re1'—P1'—C51'155.0 (3)C45'—C46'—C41'—P1'178.1 (6)
C1'—Re1'—P1'—C51'68.8 (3)C31'—P1'—C41'—C42'4.7 (6)
O3'—Re1'—P1'—C51'35.9 (2)C51'—P1'—C41'—C42'101.6 (6)
N2'—Re1'—P1'—C51'35.2 (7)Re1'—P1'—C41'—C42'132.7 (5)
N1'—Re1'—P1'—C51'110.6 (2)C31'—P1'—C41'—C46'178.4 (5)
C1—Re1—P1—C5153.9 (3)C51'—P1'—C41'—C46'75.3 (5)
C2—Re1—P1—C5135.7 (3)Re1'—P1'—C41'—C46'50.5 (5)
O3—Re1—P1—C51155.2 (2)C45'—C44'—C43'—C42'0.6 (14)
N2—Re1—P1—C51167.1 (5)C41'—C42'—C43'—C44'0.6 (12)
N1—Re1—P1—C51130.0 (2)C36'—C31'—C32'—C33'1.2 (12)
C1—Re1—P1—C3167.6 (3)P1'—C31'—C32'—C33'173.9 (7)
C2—Re1—P1—C31157.2 (3)C54'—C53'—C52'—C51'0.7 (14)
O3—Re1—P1—C3133.7 (2)C56'—C51'—C52'—C53'0.5 (11)
N2—Re1—P1—C3145.6 (5)P1'—C51'—C52'—C53'179.8 (6)
N1—Re1—P1—C31108.5 (2)C36'—C35'—C34'—C33'0.3 (13)
C1—Re1—P1—C41176.6 (3)C52'—C53'—C54'—C55'0.9 (14)
C2—Re1—P1—C4187.0 (3)C53'—C54'—C55'—C56'0.9 (13)
O3—Re1—P1—C4182.1 (2)C52'—C51'—C56'—C55'0.5 (11)
N2—Re1—P1—C4170.2 (5)P1'—C51'—C56'—C55'179.8 (6)
N1—Re1—P1—C417.3 (2)C54'—C55'—C56'—C51'0.7 (12)
C51—P1—C31—C3676.7 (5)C35'—C34'—C33'—C32'0.1 (16)
C41—P1—C31—C3630.5 (5)C31'—C32'—C33'—C34'0.6 (15)
Re1—P1—C31—C36152.5 (4)C43'—C44'—C45'—C46'0.8 (14)
C51—P1—C31—C32105.2 (5)C41'—C46'—C45'—C44'1.1 (12)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4O···O30.821.862.683 (5)175
O4—H4O···O30.821.872.679 (5)167
C22—H22···O5i0.932.443.256 (9)146
C36—H36···O5ii0.932.403.237 (8)151
C43—H43···O1iii0.932.573.365 (8)144
C43—H43···O5iv0.932.363.286 (10)173
Symmetry codes: (i) x, y+1/2, z1/2; (ii) x+1, y+1, z+2; (iii) x, y+1/2, z+1/2; (iv) x+2, y+1, z+2.
 

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