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In the title compound, [Re(CF3COO)(C20H24N2)(CO)3], the Re atom has a distorted octahedral configuration. The 1,4-di­aza­buta­diene part of the donor ligand and two carbonyl groups occupy the equatorial plane of the complex, with the third carbonyl ligand and the tri­fluoro­acetate group in the axial positions. The equatorial di­imine ligand is bound to the Re center in an N,N'-bidentate chelating fashion, leading to a five-membered ReN2C2 chelate ring with an N-Re-N bite angle of 73.4 (2)°.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805005003/cf6407sup1.cif
Contains datablocks global, publication_text, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805005003/cf6407Isup2.hkl
Contains datablock I

CCDC reference: 269403

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.013 Å
  • R factor = 0.042
  • wR factor = 0.087
  • Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C9
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.77 Ratio
Alert level C PLAT213_ALERT_2_C Atom C241 has ADP max/min Ratio ............. 3.20 prolat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.22 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C21
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24
Author Response: This group is probably subject to unresolved disorder This group is probably subject to unresolved disorder
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         13
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C21    -   C26    ...       1.38 Ang.
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O7      ..       2.93 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12

1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1992); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXL97.

[N,N'-Bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabuta-1,3-diene]- fac-tricarbonyl(trifluoroacetato)rhenium(I) top
Crystal data top
[Re(C2F3O2)(C20H24N2)(CO)3]F(000) = 1320
Mr = 675.66Dx = 1.690 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 25 reflections
a = 12.818 (3) Åθ = 14.0–15.9°
b = 13.026 (3) ŵ = 4.63 mm1
c = 16.554 (4) ÅT = 293 K
β = 106.07 (2)°Block, dark red
V = 2655.9 (11) Å30.55 × 0.30 × 0.30 mm
Z = 4
Data collection top
Enraf–Nonius CAD-4
diffractometer
2977 reflections with I > 2σ(I)
Radiation source: fine-focus sealed X-ray tubeRint = 0.015
Graphite monochromatorθmax = 26.3°, θmin = 2.6°
ω–2θ scansh = 015
Absorption correction: ψ scan
(DATCOR; Reibenspies, 1989)
k = 016
Tmin = 0.137, Tmax = 0.250l = 2019
5775 measured reflections3 standard reflections every 60 min
5369 independent reflections intensity decay: 3%
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087H-atom parameters constrained
S = 0.92 w = 1/[σ2(Fo2) + (0.0422P)2]
where P = (Fo2 + 2Fc2)/3
5369 reflections(Δ/σ)max = 0.004
335 parametersΔρmax = 0.76 e Å3
0 restraintsΔρmin = 0.63 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.

Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane)

- 1.6263 (0.0298) x + 9.3049 (0.0251) y + 11.5288 (0.0329) z = 4.1307 (0.0086)

* 0.0101 (0.0041) N1 * 0.0068 (0.0057) C2 * 0.0060 (0.0060) C3 * -0.0168 (0.0041) N4 * -0.0149 (0.0039) C2A * 0.0088 (0.0039) C3A 0.1421 (0.0074) Re1

Rms deviation of fitted atoms = 0.0113

- 0.9022 (0.0308) x + 10.3125 (0.0171) y + 9.9760 (0.0277) z = 4.3039 (0.0065)

Angle to previous plane (with approximate e.s.d.) = 7.20 (0.34)

* -0.0149 (0.0031) N1 * 0.0150 (0.0031) N4 * 0.0143 (0.0029) C5 * -0.0144 (0.0030) C6 - 0.0684 (0.0033) Re1 0.1363 (0.0087) C2 0.1688 (0.0091) C3

Rms deviation of fitted atoms = 0.0146

2.5347 (0.0379) x + 9.5766 (0.0308) y - 11.2199 (0.0425) z = 1.3603 (0.0146)

Angle to previous plane (with approximate e.s.d.) = 79.94 (0.17)

* -0.0008 (0.0053) C11 * 0.0055 (0.0052) C12 * -0.0083 (0.0057) C13 * 0.0060 (0.0061) C14 * -0.0012 (0.0065) C15 * -0.0013 (0.0059) C16

Rms deviation of fitted atoms = 0.0048

- 2.2442 (0.1026) x + 9.6505 (0.0276) y + 11.1169 (0.0404) z = 4.0982 (0.0185)

Angle to previous plane (with approximate e.s.d.) = 84.86 (0.22)

* 0.0000 (0.0000) Re1 * 0.0000 (0.0000) N1 * 0.0000 (0.0000) C2

Rms deviation of fitted atoms = 0.0000

5.2381 (0.0431) x + 7.9671 (0.0443) y - 12.6485 (0.0461) z = 1.4195 (0.0299)

Angle to previous plane (with approximate e.s.d.) = 86.69 (0.29)

* 0.0102 (0.0063) C21_a * 0.0044 (0.0078) C22_a * -0.0027 (0.0089) C23_a * -0.0148 (0.0084) C24_a * 0.0299 (0.0076) C25_a * -0.0270 (0.0063) C26_a

Rms deviation of fitted atoms = 0.0182

- 0.4186 (0.0861) x + 9.3460 (0.0519) y + 11.2180 (0.0424) z = 4.4705 (0.0189)

Angle to previous plane (with approximate e.s.d.) = 87.37 (0.30)

* 0.0000 (0.0000) Re1 * 0.0000 (0.0000) N4 * 0.0000 (0.0000) C3

Rms deviation of fitted atoms = 0.0000

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)
Re10.22160 (2)0.18855 (2)0.249699 (16)0.05297 (11)
F10.2107 (7)0.4698 (4)0.4842 (4)0.185 (3)
F20.3182 (10)0.5000 (7)0.4193 (7)0.258 (7)
F30.1603 (12)0.5073 (7)0.3587 (6)0.271 (7)
O10.2349 (4)0.3334 (3)0.3149 (3)0.0715 (15)
O20.2327 (6)0.2774 (5)0.4417 (4)0.106 (2)
O50.0366 (4)0.1144 (4)0.3187 (4)0.0939 (19)
O60.3878 (5)0.0757 (5)0.3897 (3)0.106 (2)
O70.1974 (5)0.0142 (4)0.1544 (4)0.0971 (19)
N10.1286 (4)0.2835 (4)0.1485 (3)0.0502 (14)
N40.3364 (4)0.2606 (5)0.1939 (3)0.0547 (14)
C20.1806 (6)0.3401 (5)0.1099 (4)0.0566 (19)
C2A0.1294 (6)0.4136 (6)0.0415 (5)0.082 (2)
H2A10.05200.41210.03160.123*0.50
H2A20.14740.39440.00900.123*0.50
H2A30.15580.48160.05770.123*0.50
H2A40.18480.44660.02190.123*0.50
H2A50.08940.46440.06260.123*0.50
H2A60.08100.37710.00420.123*0.50
C30.3004 (6)0.3280 (6)0.1365 (4)0.062 (2)
C3A0.3703 (6)0.3911 (7)0.0956 (5)0.089 (3)
H3A10.44530.37410.12010.133*0.50
H3A20.35930.46280.10420.133*0.50
H3A30.35090.37680.03640.133*0.50
H3A40.32500.43500.05370.133*0.50
H3A50.41100.34630.06960.133*0.50
H3A60.41940.43230.13740.133*0.50
C50.1065 (6)0.1436 (6)0.2940 (5)0.0614 (19)
C60.3228 (7)0.1175 (6)0.3377 (5)0.070 (2)
C70.2063 (6)0.0640 (6)0.1878 (5)0.064 (2)
C80.2346 (7)0.3425 (7)0.3917 (6)0.080 (3)
C90.2362 (16)0.4553 (10)0.4178 (8)0.140 (5)
C110.0109 (5)0.2880 (5)0.1271 (4)0.0520 (18)
C120.0506 (6)0.2293 (5)0.0626 (4)0.0612 (19)
C130.1619 (6)0.2381 (6)0.0462 (5)0.076 (2)
H130.20520.19770.00360.091*
C140.2120 (7)0.3026 (7)0.0887 (6)0.082 (2)
C150.1486 (7)0.3594 (7)0.1521 (6)0.093 (3)
H150.18080.40320.18260.111*
C160.0357 (6)0.3531 (6)0.1722 (5)0.081 (2)
H160.00740.39250.21560.097*
C1210.0026 (8)0.1595 (7)0.0109 (6)0.117 (3)
H12A0.05980.12630.03090.175*0.50
H12B0.04150.10870.04650.175*0.50
H12C0.04140.19880.01630.175*0.50
H12D0.07520.16290.03040.175*0.50
H12E0.02610.18050.04700.175*0.50
H12F0.02600.09040.01590.175*0.50
C1410.3354 (7)0.3117 (7)0.0654 (7)0.123 (4)
H14A0.36710.26510.02040.185*0.50
H14B0.35640.38070.04790.185*0.50
H14C0.36030.29490.11340.185*0.50
H14D0.35540.36200.10080.185*0.50
H14E0.36610.24650.07320.185*0.50
H14F0.36220.33220.00770.185*0.50
C210.4503 (6)0.2414 (6)0.2254 (4)0.065 (2)
C220.4939 (7)0.1602 (9)0.1929 (6)0.114 (4)
H220.45060.12050.14990.137*0.349 (15)
C2210.4364 (12)0.1134 (15)0.1093 (11)0.195 (12)0.651 (15)
H22A0.47920.05800.09730.293*0.325 (8)
H22B0.42640.16460.06610.293*0.325 (8)
H22C0.36700.08770.11120.293*0.325 (8)
H22D0.36920.14880.08580.293*0.325 (8)
H22E0.42200.04220.11700.293*0.325 (8)
H22F0.48150.11910.07180.293*0.325 (8)
C230.6041 (9)0.1384 (10)0.2253 (7)0.142 (5)
H230.63330.08370.20260.170*
C240.6686 (7)0.1917 (12)0.2866 (7)0.114 (4)
C2410.7906 (7)0.1702 (10)0.3168 (7)0.172 (6)
H24A0.82360.21470.36300.258*0.5
H24B0.82260.18230.27160.258*0.5
H24C0.80230.10000.33460.258*0.5
H24D0.80870.11660.28310.258*0.5
H24E0.80970.14900.37460.258*0.5
H24F0.83000.23140.31150.258*0.5
C250.6258 (9)0.2732 (10)0.3166 (7)0.111 (4)
H250.67200.31500.35640.134*
C260.5154 (7)0.2974 (6)0.2907 (5)0.079 (2)
H260.48690.34950.31650.095*0.651 (15)
C2610.493 (2)0.3883 (17)0.3185 (15)0.098 (10)0.349 (15)
H26A0.55230.41020.36430.148*0.175 (8)
H26B0.42850.38250.33750.148*0.175 (8)
H26C0.48040.43770.27380.148*0.175 (8)
H26D0.42180.41000.28610.148*0.175 (8)
H26E0.54560.43770.31300.148*0.175 (8)
H26F0.49370.38250.37660.148*0.175 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Re10.05039 (17)0.06053 (18)0.05120 (16)0.00330 (18)0.01940 (11)0.00117 (18)
F10.365 (10)0.107 (5)0.145 (5)0.040 (5)0.173 (7)0.047 (4)
F20.424 (17)0.186 (8)0.250 (11)0.201 (11)0.239 (13)0.115 (8)
F30.48 (2)0.110 (6)0.170 (8)0.085 (9)0.012 (9)0.059 (6)
O10.104 (4)0.054 (4)0.068 (3)0.011 (3)0.044 (3)0.014 (3)
O20.180 (7)0.085 (5)0.072 (4)0.006 (4)0.065 (4)0.005 (3)
O50.070 (4)0.102 (5)0.123 (5)0.004 (3)0.050 (4)0.014 (4)
O60.099 (5)0.133 (6)0.081 (4)0.031 (4)0.015 (3)0.034 (4)
O70.136 (5)0.065 (4)0.090 (4)0.003 (4)0.031 (4)0.010 (3)
N10.050 (3)0.051 (4)0.052 (3)0.007 (3)0.019 (3)0.002 (3)
N40.045 (3)0.074 (4)0.048 (3)0.002 (3)0.018 (3)0.010 (3)
C20.064 (5)0.059 (5)0.046 (4)0.005 (4)0.013 (4)0.002 (3)
C2A0.086 (6)0.077 (6)0.084 (6)0.008 (5)0.025 (5)0.017 (5)
C30.073 (5)0.067 (5)0.050 (4)0.002 (4)0.022 (4)0.005 (4)
C3A0.073 (5)0.119 (8)0.078 (5)0.024 (5)0.029 (4)0.019 (5)
C50.049 (4)0.064 (5)0.074 (5)0.007 (4)0.022 (4)0.007 (4)
C60.071 (5)0.074 (6)0.078 (6)0.004 (4)0.043 (5)0.001 (5)
C70.067 (5)0.060 (5)0.068 (5)0.008 (4)0.022 (4)0.012 (4)
C80.110 (7)0.077 (7)0.072 (6)0.024 (5)0.054 (5)0.028 (5)
C90.245 (16)0.112 (11)0.103 (9)0.012 (11)0.113 (11)0.004 (8)
C110.042 (4)0.056 (5)0.058 (4)0.004 (3)0.014 (3)0.000 (3)
C120.058 (5)0.061 (5)0.066 (5)0.007 (4)0.019 (4)0.013 (4)
C130.060 (5)0.074 (5)0.083 (6)0.001 (4)0.003 (4)0.004 (5)
C140.060 (5)0.091 (7)0.097 (6)0.013 (5)0.024 (5)0.006 (6)
C150.066 (6)0.121 (8)0.096 (7)0.028 (6)0.031 (5)0.015 (6)
C160.066 (5)0.092 (6)0.085 (6)0.013 (5)0.021 (5)0.028 (5)
C1210.086 (6)0.135 (9)0.117 (7)0.015 (6)0.009 (6)0.050 (6)
C1410.057 (5)0.143 (9)0.174 (10)0.010 (6)0.039 (6)0.006 (8)
C210.054 (5)0.089 (6)0.059 (5)0.010 (4)0.025 (4)0.001 (4)
C220.061 (6)0.186 (11)0.093 (7)0.011 (7)0.018 (5)0.056 (7)
C2210.078 (11)0.25 (2)0.23 (2)0.040 (13)0.007 (12)0.177 (19)
C230.068 (7)0.245 (14)0.114 (8)0.047 (8)0.026 (6)0.063 (9)
C240.047 (5)0.194 (13)0.103 (8)0.011 (8)0.023 (5)0.034 (9)
C2410.035 (5)0.327 (18)0.144 (9)0.018 (8)0.009 (5)0.050 (11)
C250.069 (7)0.140 (10)0.101 (8)0.029 (7)0.016 (6)0.021 (7)
C260.076 (6)0.073 (7)0.075 (5)0.010 (5)0.001 (4)0.008 (5)
C21A0.054 (5)0.089 (6)0.059 (5)0.010 (4)0.025 (4)0.001 (4)
C22A0.061 (6)0.186 (11)0.093 (7)0.011 (7)0.018 (5)0.056 (7)
C23A0.068 (7)0.245 (14)0.114 (8)0.047 (8)0.026 (6)0.063 (9)
C24A0.047 (5)0.194 (13)0.103 (8)0.011 (8)0.023 (5)0.034 (9)
C2420.035 (5)0.327 (18)0.144 (9)0.018 (8)0.009 (5)0.050 (11)
C25A0.069 (7)0.140 (10)0.101 (8)0.029 (7)0.016 (6)0.021 (7)
C26A0.076 (6)0.073 (7)0.075 (5)0.010 (5)0.001 (4)0.008 (5)
C2610.11 (2)0.055 (17)0.11 (2)0.007 (14)0.009 (16)0.038 (15)
Geometric parameters (Å, º) top
Re1—C71.900 (9)C15—H150.93
Re1—C61.901 (9)C16—H160.93
Re1—C51.912 (8)C121—H12A0.96
Re1—N42.156 (5)C121—H12B0.96
Re1—N12.157 (5)C121—H12C0.96
Re1—O12.157 (4)C121—H12D0.96
F1—C91.245 (10)C121—H12E0.96
F2—C91.196 (17)C121—H12F0.96
F3—C91.356 (16)C141—H14A0.96
O1—C81.278 (9)C141—H14B0.96
O2—C81.190 (9)C141—H14C0.96
O5—C51.149 (7)C141—H14D0.96
O7—C71.149 (8)C141—H14E0.96
O6—C61.155 (8)C141—H14F0.96
N1—C21.277 (8)C21—C221.374 (11)
N1—C111.452 (8)C21—C261.377 (10)
N4—C31.282 (8)C22—C231.395 (12)
N4—C211.430 (8)C22—C2211.505 (15)
C2—C31.484 (10)C221—H22A0.96
C2—C2A1.490 (9)C221—H22B0.96
C2A—H2A10.96C221—H22C0.96
C2A—H2A20.96C221—H22D0.96
C2A—H2A30.96C221—H22E0.96
C2A—H2A40.96C221—H22F0.96
C2A—H2A50.96C23—C241.316 (14)
C2A—H2A60.96C23—H230.93
C3—C3A1.508 (9)C24—C251.351 (13)
C3A—H3A10.96C24—C2411.530 (12)
C3A—H3A20.96C241—H24A0.96
C3A—H3A30.96C241—H24B0.96
C3A—H3A40.96C241—H24C0.96
C3A—H3A50.96C241—H24D0.96
C3A—H3A60.96C241—H24E0.96
C8—C91.530 (14)C241—H24F0.96
C11—C121.371 (9)C25—C261.396 (13)
C11—C161.372 (9)C25—H250.93
C12—C131.380 (9)C26—H260.93
C12—C1211.493 (10)C261—H26A0.96
C13—C141.366 (10)C261—H26B0.96
C13—H130.93C261—H26C0.96
C14—C151.356 (11)C261—H26D0.96
C14—C1411.525 (11)C261—H26E0.96
C15—C161.395 (10)C261—H26F0.96
C7—Re1—C686.8 (3)C14—C15—H15119.6
C7—Re1—C588.3 (3)C16—C15—H15119.6
C6—Re1—C589.6 (3)C11—C16—C15119.1 (7)
C7—Re1—N497.0 (2)C11—C16—H16120.5
C6—Re1—N498.0 (3)C15—C16—H16120.5
C5—Re1—N4171.0 (3)C12—C121—H12A109.5
C7—Re1—N196.8 (2)C12—C121—H12B109.5
C6—Re1—N1170.9 (3)H12A—C121—H12B109.5
C5—Re1—N198.9 (3)C12—C121—H12C109.5
N4—Re1—N173.4 (2)H12A—C121—H12C109.5
C7—Re1—O1177.4 (2)H12B—C121—H12C109.5
C6—Re1—O195.7 (3)C12—C121—H12D109.5
C5—Re1—O192.2 (2)C12—C121—H12E109.5
N4—Re1—O182.22 (19)H12D—C121—H12E109.5
N1—Re1—O180.61 (18)C12—C121—H12F109.5
C8—O1—Re1123.8 (5)H12D—C121—H12F109.5
C2—N1—C11120.4 (6)H12E—C121—H12F109.5
C2—N1—Re1117.8 (5)C14—C141—H14A109.5
C11—N1—Re1121.7 (4)C14—C141—H14B109.5
C3—N4—C21120.8 (6)H14A—C141—H14B109.5
C3—N4—Re1117.9 (5)C14—C141—H14C109.5
C21—N4—Re1121.1 (5)H14A—C141—H14C109.5
N1—C2—C3115.5 (6)H14B—C141—H14C109.5
N1—C2—C2A124.8 (7)C14—C141—H14D109.5
C3—C2—C2A119.7 (7)C14—C141—H14E109.5
C2—C2A—H2A1109.5H14D—C141—H14E109.5
C2—C2A—H2A2109.5C14—C141—H14F109.5
H2A1—C2A—H2A2109.5H14D—C141—H14F109.5
C2—C2A—H2A3109.5H14E—C141—H14F109.5
H2A1—C2A—H2A3109.5C22—C21—C26119.4 (8)
H2A2—C2A—H2A3109.5C22—C21—N4118.5 (7)
C2—C2A—H2A4109.5C26—C21—N4122.0 (7)
C2—C2A—H2A5109.5C21—C22—C23119.0 (9)
H2A4—C2A—H2A5109.5C21—C22—C221121.6 (10)
C2—C2A—H2A6109.5C23—C22—C221117.2 (9)
H2A4—C2A—H2A6109.5C22—C221—H22A109.5
H2A5—C2A—H2A6109.5C22—C221—H22B109.5
N4—C3—C2115.0 (6)H22A—C221—H22B109.5
N4—C3—C3A124.8 (7)C22—C221—H22C109.5
C2—C3—C3A120.2 (7)H22A—C221—H22C109.5
C3—C3A—H3A1109.5H22B—C221—H22C109.5
C3—C3A—H3A2109.5C22—C221—H22D109.5
H3A1—C3A—H3A2109.5C22—C221—H22E109.5
C3—C3A—H3A3109.5H22D—C221—H22E109.5
H3A1—C3A—H3A3109.5C22—C221—H22F109.5
H3A2—C3A—H3A3109.5H22D—C221—H22F109.5
C3—C3A—H3A4109.5H22E—C221—H22F109.5
C3—C3A—H3A5109.5C24—C23—C22122.8 (10)
H3A4—C3A—H3A5109.5C24—C23—H23118.6
C3—C3A—H3A6109.5C22—C23—H23118.6
H3A4—C3A—H3A6109.5C23—C24—C25117.8 (10)
H3A5—C3A—H3A6109.5C23—C24—C241121.5 (13)
O5—C5—Re1177.9 (7)C25—C24—C241120.4 (12)
O7—C7—Re1176.2 (6)C24—C241—H24A109.5
O6—C6—Re1177.0 (7)C24—C241—H24B109.5
O2—C8—O1129.3 (8)H24A—C241—H24B109.5
O2—C8—C9119.2 (8)C24—C241—H24C109.5
O1—C8—C9111.5 (8)H24A—C241—H24C109.5
F2—C9—F1110.7 (15)H24B—C241—H24C109.5
F2—C9—F3102.8 (12)C24—C241—H24D109.5
F1—C9—F3104.5 (14)C24—C241—H24E109.5
F2—C9—C8114.6 (13)H24D—C241—H24E109.5
F1—C9—C8114.2 (10)C24—C241—H24F109.5
F3—C9—C8109.0 (13)H24D—C241—H24F109.5
C12—C11—C16121.7 (7)H24E—C241—H24F109.5
C12—C11—N1120.2 (6)C24—C25—C26123.0 (10)
C16—C11—N1118.1 (6)C24—C25—H25118.5
C11—C12—C13116.6 (6)C26—C25—H25118.5
C11—C12—C121123.1 (7)C21—C26—C25117.7 (9)
C13—C12—C121120.3 (7)C21—C26—H26121.2
C14—C13—C12123.8 (8)C25—C26—H26121.2
C14—C13—H13118.1H26A—C261—H26B109.5
C12—C13—H13118.1H26A—C261—H26C109.5
C15—C14—C13117.9 (8)H26B—C261—H26C109.5
C15—C14—C141120.7 (8)H26D—C261—H26E109.5
C13—C14—C141121.4 (9)H26D—C261—H26F109.5
C14—C15—C16120.8 (8)H26E—C261—H26F109.5
C6—Re1—O1—C845.0 (7)O2—C8—C9—F3131.9 (12)
C5—Re1—O1—C844.7 (7)O1—C8—C9—F347.7 (17)
N4—Re1—O1—C8142.3 (7)C2—N1—C11—C1285.8 (8)
N1—Re1—O1—C8143.4 (7)Re1—N1—C11—C1297.5 (7)
C7—Re1—N1—C2100.4 (5)C2—N1—C11—C1693.3 (8)
C5—Re1—N1—C2170.3 (5)Re1—N1—C11—C1683.4 (7)
N4—Re1—N1—C25.1 (5)C16—C11—C12—C130.9 (11)
O1—Re1—N1—C279.6 (5)N1—C11—C12—C13179.9 (6)
C7—Re1—N1—C1182.9 (5)C16—C11—C12—C121178.5 (8)
C5—Re1—N1—C116.5 (5)N1—C11—C12—C1210.5 (11)
N4—Re1—N1—C11178.2 (5)C11—C12—C13—C141.7 (12)
O1—Re1—N1—C1197.2 (5)C121—C12—C13—C14177.7 (8)
C7—Re1—N4—C3100.8 (5)C12—C13—C14—C151.8 (13)
C6—Re1—N4—C3171.4 (5)C12—C13—C14—C141177.8 (8)
N1—Re1—N4—C35.8 (5)C13—C14—C15—C161.0 (14)
O1—Re1—N4—C376.7 (5)C141—C14—C15—C16178.5 (8)
C7—Re1—N4—C2185.1 (5)C12—C11—C16—C150.3 (12)
C6—Re1—N4—C212.7 (6)N1—C11—C16—C15179.3 (7)
N1—Re1—N4—C21179.9 (5)C14—C15—C16—C110.3 (13)
O1—Re1—N4—C2197.4 (5)C3—N4—C21—C2297.1 (10)
C11—N1—C2—C3179.3 (5)Re1—N4—C21—C2289.0 (8)
Re1—N1—C2—C33.9 (7)C3—N4—C21—C2687.1 (9)
C11—N1—C2—C2A0.2 (10)Re1—N4—C21—C2686.8 (8)
Re1—N1—C2—C2A177.0 (5)C26—C21—C22—C231.7 (15)
C21—N4—C3—C2179.9 (6)N4—C21—C22—C23177.6 (9)
Re1—N4—C3—C25.8 (8)C26—C21—C22—C221164.4 (13)
C21—N4—C3—C3A1.1 (11)N4—C21—C22—C22119.7 (16)
Re1—N4—C3—C3A175.3 (5)C21—C22—C23—C240.6 (19)
N1—C2—C3—N41.3 (9)C221—C22—C23—C24164.0 (15)
C2A—C2—C3—N4177.9 (6)C22—C23—C24—C252 (2)
N1—C2—C3—C3A179.7 (6)C22—C23—C24—C241175.9 (10)
Re1—O1—C8—C9175.5 (9)C23—C24—C25—C265.6 (18)
O2—C8—C9—F2113.6 (13)C241—C24—C25—C26179.2 (9)
O1—C8—C9—F266.8 (18)C22—C21—C26—C254.6 (13)
O2—C8—C9—F116 (2)N4—C21—C26—C25179.6 (7)
O1—C8—C9—F1164.0 (13)C24—C25—C26—C216.8 (15)
 

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