[2-Carb­oxy-2,2′,2′′-nitrilo­tris(ethanethiol­ato)-κ⁴N,S,S′,S′′](triphenyl­phosphine-κP)rhenium(III) acetone solvate

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.

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

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

Crystal data

[Re(C7H12NO2S3)(C18H15P)]·C3H6O	Z = 2
Mr = 744.90	F(000) = 740
Triclinic, P1	Dx = 1.631 Mg m^−3
a = 9.624 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 12.811 (7) Å	Cell parameters from 928 reflections
c = 13.392 (9) Å	θ = 2.9–28.2°
α = 112.231 (5)°	µ = 4.29 mm^−1
β = 96.527 (6)°	T = 273 K
γ = 90.078 (6)°	Plate, green
V = 1516.8 (17) Å^3	0.17 × 0.15 × 0.02 mm

Data collection

Bruker SMART CCD area-detector diffractometer	5244 independent reflections
Radiation source: fine-focus sealed tube	4168 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.063
ω scans	θmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −11→11
Tmin = 0.452, Tmax = 0.914	k = −14→15
7570 measured reflections	l = −13→15

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.074	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.214	H-atom parameters constrained
S = 0.99	w = 1/[σ^2(Fo^2) + (0.1647P)^2] where P = (Fo^2 + 2Fc^2)/3
5244 reflections	(Δ/σ)max = 0.001
312 parameters	Δρmax = 2.46 e Å^−3
155 restraints	Δρmin = −2.02 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Re	0.69315 (5)	0.73931 (4)	0.70161 (4)	0.0440 (2)
P	0.8194 (3)	0.8396 (3)	0.6273 (3)	0.0421 (7)
C1	1.0050 (12)	0.8725 (9)	0.6792 (8)	0.048 (3)
C2	1.0466 (13)	0.9086 (10)	0.7897 (10)	0.071 (4)
H1	0.9809	0.9110	0.8362	0.086*
C3	1.1824 (12)	0.9407 (11)	0.8311 (13)	0.084 (5)
H2	1.2089	0.9648	0.9056	0.100*
C4	1.2805 (14)	0.9377 (11)	0.7637 (12)	0.079 (5)
H3	1.3732	0.9598	0.7928	0.095*
C5	1.2436 (11)	0.9027 (11)	0.6542 (13)	0.081 (5)
H4	1.3101	0.9009	0.6084	0.097*
C6	1.1064 (11)	0.8701 (10)	0.6131 (11)	0.066 (4)
H5	1.0807	0.8457	0.5384	0.080*
C7	0.7635 (9)	0.9804 (9)	0.6435 (8)	0.041 (2)
C8	0.8499 (12)	1.0703 (8)	0.6508 (9)	0.058 (3)
H6	0.9458	1.0609	0.6521	0.069*
C9	0.8008 (13)	1.1724 (9)	0.6560 (10)	0.073 (4)
H7	0.8624	1.2306	0.6608	0.087*
C10	0.6609 (12)	1.1877 (11)	0.6541 (11)	0.083 (5)
H8	0.6253	1.2562	0.6575	0.099*
C11	0.5737 (15)	1.1004 (9)	0.6470 (11)	0.085 (5)
H9	0.4780	1.1106	0.6459	0.102*
C12	0.6222 (11)	0.9989 (10)	0.6417 (10)	0.067 (4)
H10	0.5595	0.9414	0.6367	0.080*
C13	0.8227 (10)	0.7693 (8)	0.4801 (9)	0.048 (3)
C14	0.8559 (11)	0.6573 (9)	0.4364 (12)	0.060 (3)
H11	0.8754	0.6189	0.4826	0.072*
C15	0.8610 (12)	0.6002 (13)	0.3258 (13)	0.072 (4)
H12	0.8834	0.5248	0.2983	0.086*
C16	0.8327 (12)	0.6567 (12)	0.2582 (12)	0.077 (5)
H13	0.8365	0.6194	0.1841	0.093*
C17	0.7988 (12)	0.7674 (12)	0.2976 (10)	0.078 (5)
H14	0.7791	0.8053	0.2509	0.094*
C18	0.7946 (11)	0.8215 (12)	0.4070 (9)	0.063 (4)
H15	0.7716	0.8968	0.4334	0.076*
S1A	0.858 (3)	0.620 (3)	0.707 (3)	0.062 (6)	0.50
S2A	0.687 (8)	0.8885 (19)	0.858 (3)	0.057 (6)	0.50
S3A	0.512 (5)	0.699 (8)	0.573 (5)	0.051 (6)	0.50
O1A	0.530 (2)	0.4485 (17)	0.8505 (17)	0.082 (6)*	0.50
O2A	0.644 (2)	0.5808 (18)	0.9992 (12)	0.076 (6)*	0.50
H16	0.6086	0.5443	1.0296	0.098*	0.50
N1A	0.5683 (18)	0.6520 (16)	0.7800 (15)	0.053 (3)*	0.50
C19A	0.770 (3)	0.530 (2)	0.765 (2)	0.056 (5)*	0.50
H17	0.7190	0.4665	0.7073	0.067*	0.50
H18	0.8397	0.5009	0.8052	0.067*	0.50
C20A	0.673 (2)	0.601 (2)	0.8390 (18)	0.060 (7)*	0.50
H19	0.7297	0.6635	0.8957	0.072*	0.50
C21A	0.564 (3)	0.842 (2)	0.932 (2)	0.055 (5)*	0.50
H20	0.6171	0.8289	0.9921	0.066*	0.50
H21	0.5008	0.9012	0.9618	0.066*	0.50
C22A	0.482 (3)	0.736 (2)	0.860 (2)	0.069 (8)*	0.50
H22	0.4035	0.7559	0.8192	0.082*	0.50
H23	0.4451	0.7010	0.9043	0.082*	0.50
C23A	0.399 (4)	0.603 (3)	0.608 (2)	0.051 (4)*	0.50
H24	0.3137	0.6410	0.6291	0.061*	0.50
H25	0.3734	0.5366	0.5425	0.061*	0.50
C24A	0.461 (3)	0.566 (2)	0.696 (2)	0.064 (7)*	0.50
H26	0.5058	0.4956	0.6632	0.076*	0.50
H27	0.3861	0.5523	0.7327	0.076*	0.50
C25A	0.6064 (16)	0.5335 (14)	0.8952 (14)	0.068 (8)*	0.50
S1B	0.665 (8)	0.8858 (19)	0.855 (3)	0.057 (6)	0.50
S2B	0.852 (3)	0.610 (3)	0.678 (3)	0.062 (6)	0.50
S3B	0.516 (5)	0.685 (8)	0.569 (5)	0.051 (6)	0.50
O1B	0.455 (2)	0.5415 (18)	0.9015 (17)	0.085 (7)*	0.50
O2B	0.5944 (13)	0.6568 (11)	1.0462 (11)	0.092 (7)*	0.50
H28	0.5548	0.6234	1.0774	0.119*	0.50
N1B	0.5755 (13)	0.6327 (11)	0.7644 (11)	0.053 (3)*	0.50
C19B	0.5989 (13)	0.8090 (11)	0.9347 (11)	0.055 (5)*	0.50
H29	0.6492	0.8391	1.0075	0.066*	0.50
H30	0.5008	0.8238	0.9409	0.066*	0.50
C20B	0.613 (3)	0.6841 (15)	0.8876 (15)	0.061 (7)*	0.50
H31	0.7138	0.6738	0.8998	0.074*	0.50
C21B	0.778 (2)	0.501 (3)	0.721 (2)	0.056 (5)*	0.50
H32	0.7989	0.4261	0.6733	0.067*	0.50
H33	0.8177	0.5127	0.7948	0.067*	0.50
C22B	0.622 (3)	0.5122 (19)	0.716 (3)	0.076 (9)*	0.50
H34	0.5847	0.4696	0.7548	0.091*	0.50
H35	0.5807	0.4784	0.6410	0.091*	0.50
C23B	0.378 (4)	0.624 (3)	0.620 (2)	0.051 (4)*	0.50
H36	0.2904	0.6595	0.6128	0.061*	0.50
H37	0.3632	0.5436	0.5756	0.061*	0.50
C24B	0.418 (2)	0.640 (3)	0.7360 (19)	0.057 (7)*	0.50
H38	0.3681	0.5827	0.7512	0.068*	0.50
H39	0.3889	0.7130	0.7822	0.068*	0.50
C25B	0.5442 (17)	0.6184 (14)	0.9444 (13)	0.065 (7)*	0.50
O3A	0.221 (3)	0.811 (2)	1.040 (2)	0.100 (4)*	0.50
C26A	0.108 (3)	0.757 (2)	1.0252 (16)	0.100 (4)*	0.50
C27A	−0.032 (3)	0.814 (3)	1.037 (3)	0.100 (4)*	0.50
H40	−0.0199	0.8887	1.0366	0.130*	0.50
H41	−0.0633	0.8198	1.1041	0.130*	0.50
H42	−0.0998	0.7706	0.9773	0.130*	0.50
C28A	0.092 (4)	0.629 (2)	0.994 (3)	0.100 (4)*	0.50
H43	0.1818	0.5965	0.9815	0.130*	0.50
H44	0.0278	0.5964	0.9287	0.130*	0.50
H45	0.0577	0.6137	1.0516	0.130*	0.50
O3B	0.245 (3)	0.822 (2)	1.073 (2)	0.100 (4)*	0.50
C26B	0.162 (3)	0.742 (2)	1.0578 (16)	0.100 (4)*	0.50
C27B	0.003 (3)	0.754 (4)	1.056 (3)	0.100 (4)*	0.50
H46	−0.0168	0.8328	1.0816	0.130*	0.50
H47	−0.0317	0.7213	1.1027	0.130*	0.50
H48	−0.0424	0.7164	0.9833	0.130*	0.50
C28B	0.222 (4)	0.625 (2)	1.040 (3)	0.100 (4)*	0.50
H49	0.3209	0.6295	1.0384	0.130*	0.50
H50	0.1782	0.5706	0.9721	0.130*	0.50
H51	0.2030	0.6030	1.0982	0.130*	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Re	0.0415 (3)	0.0445 (3)	0.0534 (3)	−0.00623 (19)	0.0069 (2)	0.0268 (2)
P	0.0368 (15)	0.0433 (16)	0.0512 (17)	−0.0024 (12)	0.0068 (13)	0.0232 (14)
C1	0.050 (7)	0.044 (7)	0.060 (8)	−0.006 (5)	0.010 (6)	0.030 (6)
C2	0.062 (9)	0.084 (11)	0.070 (10)	−0.024 (8)	0.001 (7)	0.034 (8)
C3	0.067 (10)	0.105 (14)	0.082 (11)	−0.029 (10)	−0.013 (9)	0.045 (10)
C4	0.039 (8)	0.093 (12)	0.097 (13)	−0.007 (7)	−0.015 (8)	0.032 (10)
C5	0.029 (7)	0.088 (12)	0.129 (16)	−0.001 (7)	0.006 (8)	0.046 (11)
C6	0.047 (8)	0.085 (11)	0.082 (10)	0.006 (7)	0.017 (7)	0.046 (9)
C7	0.043 (6)	0.044 (6)	0.041 (6)	−0.005 (5)	0.008 (5)	0.019 (5)
C8	0.046 (7)	0.045 (7)	0.088 (10)	−0.005 (5)	0.013 (7)	0.031 (7)
C9	0.068 (10)	0.041 (8)	0.115 (13)	−0.004 (7)	0.029 (9)	0.032 (8)
C10	0.077 (11)	0.055 (9)	0.113 (14)	0.025 (8)	−0.002 (10)	0.032 (9)
C11	0.058 (9)	0.060 (10)	0.155 (18)	0.005 (7)	0.008 (10)	0.063 (11)
C12	0.052 (8)	0.052 (8)	0.094 (11)	−0.009 (6)	0.011 (7)	0.026 (8)
C13	0.043 (6)	0.057 (8)	0.052 (7)	0.001 (5)	0.007 (5)	0.028 (6)
C14	0.066 (9)	0.040 (7)	0.072 (9)	0.000 (6)	0.013 (7)	0.016 (7)
C15	0.065 (9)	0.058 (9)	0.078 (11)	0.004 (7)	0.007 (8)	0.010 (8)
C16	0.066 (10)	0.105 (14)	0.048 (8)	−0.004 (9)	0.015 (7)	0.012 (9)
C17	0.075 (11)	0.099 (14)	0.062 (10)	0.015 (10)	0.006 (8)	0.033 (10)
C18	0.055 (8)	0.077 (10)	0.055 (8)	0.007 (7)	−0.002 (6)	0.025 (7)
S1A	0.063 (3)	0.071 (5)	0.073 (18)	0.007 (3)	0.013 (7)	0.051 (9)
S2A	0.048 (19)	0.063 (2)	0.058 (2)	−0.016 (2)	0.012 (6)	0.0208 (17)
S3A	0.053 (3)	0.044 (17)	0.057 (3)	−0.011 (6)	0.004 (3)	0.022 (7)
S1B	0.048 (19)	0.063 (2)	0.058 (2)	−0.016 (2)	0.012 (6)	0.0208 (17)
S2B	0.063 (3)	0.071 (5)	0.073 (18)	0.007 (3)	0.013 (7)	0.051 (9)
S3B	0.053 (3)	0.044 (17)	0.057 (3)	−0.011 (6)	0.004 (3)	0.022 (7)

Geometric parameters (Å, º)

Re—S1A	2.219 (11)	C19A—H18	0.970
Re—S2B	2.215 (11)	C20A—C25A	1.53 (3)
Re—S3A	2.216 (12)	C20A—H19	0.980
Re—S3B	2.216 (12)	C21A—C22A	1.490 (18)
Re—N1B	2.221 (12)	C21A—H20	0.970
Re—N1A	2.228 (15)	C21A—H21	0.970
Re—S2A	2.243 (12)	C22A—H22	0.970
Re—S1B	2.242 (11)	C22A—H23	0.970
Re—P	2.315 (3)	C23A—C24A	1.497 (18)
P—C7	1.822 (11)	C23A—H24	0.970
P—C1	1.829 (12)	C23A—H25	0.970
P—C13	1.835 (12)	C24A—H26	0.970
C1—C2	1.382 (9)	C24A—H27	0.970
C1—C6	1.384 (9)	S1B—C19B	1.860 (18)
C2—C3	1.359 (8)	S2B—C21B	1.862 (17)
C2—H1	0.930	S3B—C23B	1.862 (18)
C3—C4	1.369 (8)	O1B—C25B	1.220 (9)
C3—H2	0.930	O2B—C25B	1.295 (9)
C4—C5	1.363 (8)	O2B—H28	0.820
C4—H3	0.930	N1B—C22B	1.520 (17)
C5—C6	1.371 (8)	N1B—C20B	1.527 (16)
C5—H4	0.930	N1B—C24B	1.532 (16)
C6—H5	0.930	C19B—C20B	1.495 (17)
C7—C12	1.380 (9)	C19B—H29	0.970
C7—C8	1.386 (9)	C19B—H30	0.970
C8—C9	1.371 (8)	C20B—C25B	1.53 (3)
C8—H6	0.930	C20B—H31	0.980
C9—C10	1.359 (8)	C21B—C22B	1.503 (19)
C9—H7	0.930	C21B—H32	0.970
C10—C11	1.365 (8)	C21B—H33	0.970
C10—H8	0.930	C22B—H34	0.970
C11—C12	1.361 (8)	C22B—H35	0.970
C11—H9	0.930	C23B—C24B	1.496 (18)
C12—H10	0.930	C23B—H36	0.970
C13—C18	1.383 (9)	C23B—H37	0.970
C13—C14	1.383 (9)	C24B—H38	0.970
C14—C15	1.39 (2)	C24B—H39	0.970
C14—H11	0.930	O3A—C26A	1.241 (10)
C15—C16	1.363 (8)	C26A—C28A	1.534 (10)
C15—H12	0.930	C26A—C27A	1.532 (10)
C16—C17	1.367 (8)	C27A—H40	0.960
C16—H13	0.930	C27A—H41	0.960
C17—C18	1.369 (8)	C27A—H42	0.960
C17—H14	0.930	C28A—H43	0.960
C18—H15	0.930	C28A—H44	0.960
S1A—C19A	1.860 (17)	C28A—H45	0.960
S2A—C21A	1.862 (18)	O3B—C26B	1.247 (10)
S3A—C23A	1.862 (18)	C26B—C27B	1.540 (10)
O1A—C25A	1.220 (9)	C26B—C28B	1.540 (10)
O2A—C25A	1.297 (9)	C27B—H46	0.960
O2A—H16	0.820	C27B—H47	0.960
N1A—C20A	1.511 (17)	C27B—H48	0.960
N1A—C22A	1.526 (17)	C28B—H49	0.960
N1A—C24A	1.529 (17)	C28B—H50	0.960
C19A—C20A	1.488 (18)	C28B—H51	0.960
C19A—H17	0.970
S1A—Re—S2B	9 (2)	C19A—C20A—N1A	111.3 (19)
S1A—Re—S3A	124 (3)	C19A—C20A—C25A	110.0 (17)
S2B—Re—S3A	116 (3)	N1A—C20A—C25A	113.8 (14)
S1A—Re—S3B	120 (3)	C19A—C20A—H19	107.1
S2B—Re—S3B	112 (3)	N1A—C20A—H19	107.1
S3A—Re—S3B	5 (5)	C25A—C20A—H19	107.1
S1A—Re—N1B	81.3 (8)	C22A—C21A—S2A	112 (2)
S2B—Re—N1B	84.6 (8)	C22A—C21A—H20	109.3
S3A—Re—N1B	85.0 (10)	S2A—C21A—H20	109.3
S3B—Re—N1B	82.8 (10)	C22A—C21A—H21	109.3
S1A—Re—N1A	86.0 (8)	S2A—C21A—H21	109.3
S2B—Re—N1A	89.9 (8)	H20—C21A—H21	107.9
S3A—Re—N1A	86.6 (10)	C21A—C22A—N1A	113 (2)
S3B—Re—N1A	84.9 (11)	C21A—C22A—H22	109.0
N1B—Re—N1A	7.0 (7)	N1A—C22A—H22	109.0
S1A—Re—S2A	115 (3)	C21A—C22A—H23	109.0
S2B—Re—S2A	123 (3)	N1A—C22A—H23	109.0
S3A—Re—S2A	119 (3)	H22—C22A—H23	107.8
S3B—Re—S2A	123 (4)	C24A—C23A—S3A	116 (3)
N1B—Re—S2A	90.5 (6)	C24A—C23A—H24	108.2
N1A—Re—S2A	83.8 (7)	S3A—C23A—H24	108.2
S1A—Re—S1B	119 (2)	C24A—C23A—H25	108.2
S2B—Re—S1B	128 (3)	S3A—C23A—H25	108.2
S3A—Re—S1B	114 (4)	H24—C23A—H25	107.4
S3B—Re—S1B	118 (3)	C23A—C24A—N1A	114 (2)
N1B—Re—S1B	87.4 (6)	C23A—C24A—H26	108.8
N1A—Re—S1B	80.5 (7)	N1A—C24A—H26	108.8
S2A—Re—S1B	6 (4)	C23A—C24A—H27	108.8
S1A—Re—P	96.3 (7)	N1A—C24A—H27	108.8
S2B—Re—P	92.6 (7)	H26—C24A—H27	107.7
S3A—Re—P	94.0 (9)	O1A—C25A—O2A	124.8 (19)
S3B—Re—P	95.9 (9)	O1A—C25A—C20A	126.0 (15)
N1B—Re—P	176.3 (4)	O2A—C25A—C20A	109.2 (14)
N1A—Re—P	176.8 (5)	C19B—S1B—Re	99.8 (9)
S2A—Re—P	93.1 (5)	C21B—S2B—Re	105.8 (14)
S1B—Re—P	96.3 (5)	C23B—S3B—Re	105.7 (18)
C7—P—C1	99.7 (4)	C25B—O2B—H28	109.5
C7—P—C13	103.3 (4)	C22B—N1B—C20B	111.4 (16)
C1—P—C13	102.8 (5)	C22B—N1B—C24B	111.8 (17)
C7—P—Re	117.2 (3)	C20B—N1B—C24B	109.5 (15)
C1—P—Re	117.3 (3)	C22B—N1B—Re	109.0 (14)
C13—P—Re	114.2 (3)	C20B—N1B—Re	105.4 (9)
C2—C1—C6	117.6 (12)	C24B—N1B—Re	109.6 (12)
C2—C1—P	119.6 (8)	C20B—C19B—S1B	114.7 (13)
C6—C1—P	122.7 (8)	C20B—C19B—H29	108.6
C3—C2—C1	120.7 (13)	S1B—C19B—H29	108.6
C3—C2—H1	119.6	C20B—C19B—H30	108.6
C1—C2—H1	119.6	S1B—C19B—H30	108.6
C2—C3—C4	120.4 (14)	H29—C19B—H30	107.6
C2—C3—H2	119.8	C19B—C20B—N1B	112.9 (12)
C4—C3—H2	119.8	C19B—C20B—C25B	115.3 (13)
C5—C4—C3	120.6 (14)	N1B—C20B—C25B	112.5 (13)
C5—C4—H3	119.7	C19B—C20B—H31	105.0
C3—C4—H3	119.7	N1B—C20B—H31	105.0
C4—C5—C6	118.7 (14)	C25B—C20B—H31	105.0
C4—C5—H4	120.7	C22B—C21B—S2B	108 (2)
C6—C5—H4	120.7	C22B—C21B—H32	110.1
C5—C6—C1	122.0 (13)	S2B—C21B—H32	110.1
C5—C6—H5	119.0	C22B—C21B—H33	110.1
C1—C6—H5	119.0	S2B—C21B—H33	110.1
C12—C7—C8	116.0 (11)	H32—C21B—H33	108.5
C12—C7—P	118.1 (8)	C21B—C22B—N1B	115 (2)
C8—C7—P	125.7 (8)	C21B—C22B—H34	108.6
C9—C8—C7	123.2 (11)	N1B—C22B—H34	108.6
C9—C8—H6	118.4	C21B—C22B—H35	108.6
C7—C8—H6	118.4	N1B—C22B—H35	108.6
C10—C9—C8	119.2 (12)	H34—C22B—H35	107.5
C10—C9—H7	120.4	C24B—C23B—S3B	111 (3)
C8—C9—H7	120.4	C24B—C23B—H36	109.4
C9—C10—C11	118.7 (13)	S3B—C23B—H36	109.4
C9—C10—H8	120.7	C24B—C23B—H37	109.4
C11—C10—H8	120.7	S3B—C23B—H37	109.4
C12—C11—C10	122.2 (13)	H36—C23B—H37	108.0
C12—C11—H9	118.9	C23B—C24B—N1B	113 (2)
C10—C11—H9	118.9	C23B—C24B—H38	109.0
C11—C12—C7	120.7 (12)	N1B—C24B—H38	109.0
C11—C12—H10	119.6	C23B—C24B—H39	109.0
C7—C12—H10	119.6	N1B—C24B—H39	109.0
C18—C13—C14	116.0 (12)	H38—C24B—H39	107.8
C18—C13—P	124.2 (9)	O1B—C25B—O2B	124.8 (19)
C14—C13—P	119.8 (9)	O1B—C25B—C20B	125.8 (14)
C13—C14—C15	122.2 (14)	O2B—C25B—C20B	109.4 (14)
C13—C14—H11	118.9	O3A—C26A—C28A	125.0 (17)
C15—C14—H11	118.9	O3A—C26A—C27A	122.1 (16)
C16—C15—C14	118.8 (14)	C28A—C26A—C27A	113 (3)
C16—C15—H12	120.6	C26A—C27A—H40	109.5
C14—C15—H12	120.6	C26A—C27A—H41	109.5
C15—C16—C17	121.1 (14)	H40—C27A—H41	109.5
C15—C16—H13	119.4	C26A—C27A—H42	109.5
C17—C16—H13	119.4	H40—C27A—H42	109.5
C16—C17—C18	118.8 (14)	H41—C27A—H42	109.5
C16—C17—H14	120.6	C26A—C28A—H43	109.5
C18—C17—H14	120.6	C26A—C28A—H44	109.5
C17—C18—C13	123.1 (13)	H43—C28A—H44	109.5
C17—C18—H15	118.4	C26A—C28A—H45	109.5
C13—C18—H15	118.4	H43—C28A—H45	109.5
C19A—S1A—Re	101.7 (13)	H44—C28A—H45	109.5
C21A—S2A—Re	104.5 (13)	O3B—C26B—C27B	122.3 (16)
C23A—S3A—Re	102.3 (18)	O3B—C26B—C28B	118.6 (16)
C25A—O2A—H16	109.5	C27B—C26B—C28B	119 (3)
C20A—N1A—C22A	110.5 (19)	C26B—C27B—H46	109.5
C20A—N1A—C24A	114.0 (18)	C26B—C27B—H47	109.5
C22A—N1A—C24A	105.2 (19)	H46—C27B—H47	109.5
C20A—N1A—Re	106.1 (12)	C26B—C27B—H48	109.5
C22A—N1A—Re	110.2 (15)	H46—C27B—H48	109.5
C24A—N1A—Re	110.9 (14)	H47—C27B—H48	109.5
C20A—C19A—S1A	107.8 (19)	C26B—C28B—H49	109.5
C20A—C19A—H17	110.1	C26B—C28B—H50	109.5
S1A—C19A—H17	110.1	H49—C28B—H50	109.5
C20A—C19A—H18	110.1	C26B—C28B—H51	109.5
S1A—C19A—H18	110.1	H49—C28B—H51	109.5
H17—C19A—H18	108.5	H50—C28B—H51	109.5

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2A—H16···O1B^i	0.82	1.83	2.64 (3)	176
O2B—H28···O1A^i	0.82	1.82	2.64 (2)	179
O2A—H16···O1A^i	0.82	2.18	2.88 (3)	144
O2B—H28···O1B^i	0.82	2.24	2.93 (2)	142

Symmetry code: (i) −x+1, −y+1, −z+2.