The title compound, [Fe(NCS)
3(C
14H
15OP)
3], adopts a meridional coordination of the three NCS
− ligands and three OPEtPh
2 ligands. The Fe—N and Fe—O bond lengths fall in the range 1.982 (2)–2.045 (2) Å, and the bond angles around the Fe
3+ centre deviate only slightly from an ideal octahedral geometry. The three OPEtPh
2 ligands have similar geometries to each other and adopt the same general conformation with differences in the relative orientations of the phenyl groups. The NCS
− ligands are almost linear and the Fe—N—C angles range from 170.78 (17) to 177.56 (17)°. In contrast, the Fe—O—P angles show a great variation with two angles close to 180° [166.29 (10) and 171.21 (10)°] and the angles corresponding to a disordered OPEtPh
2 ligand far from 180° [137.0 (10) and 137.9 (5)°]. Both the disorder and the variations in the angles around the N and O atoms seem to result from weak intermolecular C—H
S interactions.
Supporting information
CCDC reference: 289641
Key indicators
- Single-crystal X-ray study
- T = 100 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.047
- wR factor = 0.114
- Data-to-parameter ratio = 24.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.57
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.35 Ratio
PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 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
2 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
0 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: CrysAlis CCD (Oxford Diffraction, 2003); cell refinement: CrysAlis RED (Oxford Diffraction, 2003); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Bruker, 1998); software used to prepare material for publication: SHELXL97.
mer-Tris(isothiocyanato)tris(ethyldiphenylphosphine oxide)iron(III)
top
Crystal data top
[Fe(NCS)3(C14H15OP)3] | F(000) = 1916 |
Mr = 920.78 | Dx = 1.325 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 27191 reflections |
a = 14.565 (3) Å | θ = 4.5–30.0° |
b = 16.839 (3) Å | µ = 0.61 mm−1 |
c = 20.092 (4) Å | T = 100 K |
β = 110.47 (3)° | Plate, dark-red |
V = 4616.6 (18) Å3 | 0.25 × 0.25 × 0.10 mm |
Z = 4 | |
Data collection top
Kuma KM-4 CCD κ-geometry diffractometer | 13417 independent reflections |
Radiation source: long fine-focus sealed tube | 8964 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.042 |
ω scans | θmax = 30.0°, θmin = 4.5° |
Absorption correction: analytical [CrysAlis RED (Oxford Diffraction, 2003), analytical numeric absorption
using a multifaceted crystal model based on expressions derived by Clark &
Reid (1995)] | h = −20→20 |
Tmin = 0.852, Tmax = 0.946 | k = −23→23 |
57584 measured reflections | l = −25→28 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.114 | H-atom parameters constrained |
S = 1.01 | w = 1/[σ2(Fo2) + (0.0552P)2] where P = (Fo2 + 2Fc2)/3 |
13417 reflections | (Δ/σ)max = 0.002 |
555 parameters | Δρmax = 0.90 e Å−3 |
31 restraints | Δρmin = −0.35 e Å−3 |
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 | x | y | z | Uiso*/Ueq | Occ. (<1) |
Fe | 0.76670 (2) | 0.70826 (2) | 0.509931 (14) | 0.01507 (8) | |
O1 | 0.62319 (10) | 0.74083 (8) | 0.46897 (7) | 0.0191 (3) | |
C11 | 0.43024 (15) | 0.77481 (12) | 0.41435 (11) | 0.0211 (5) | |
C21 | 0.33354 (16) | 0.76363 (14) | 0.41137 (12) | 0.0284 (5) | |
H21 | 0.3176 | 0.7195 | 0.4347 | 0.034* | |
C31 | 0.26109 (18) | 0.81688 (16) | 0.37437 (13) | 0.0353 (6) | |
H31 | 0.1954 | 0.8088 | 0.3719 | 0.042* | |
C41 | 0.28442 (19) | 0.88178 (15) | 0.34108 (13) | 0.0372 (6) | |
H41 | 0.2347 | 0.9185 | 0.3162 | 0.045* | |
C51 | 0.37939 (18) | 0.89353 (14) | 0.34375 (12) | 0.0326 (6) | |
H51 | 0.3949 | 0.9381 | 0.3207 | 0.039* | |
C61 | 0.45258 (17) | 0.83989 (13) | 0.38043 (11) | 0.0257 (5) | |
H61 | 0.5180 | 0.8479 | 0.3822 | 0.031* | |
P1 | 0.5251 (11) | 0.7082 (5) | 0.4654 (4) | 0.0194 (5) | 0.663 (12) |
C12 | 0.5151 (8) | 0.7008 (5) | 0.5520 (4) | 0.0257 (12) | 0.663 (12) |
C22 | 0.4612 (7) | 0.6407 (5) | 0.5700 (4) | 0.0409 (15) | 0.663 (12) |
H22 | 0.4324 | 0.5991 | 0.5375 | 0.049* | 0.663 (12) |
C32 | 0.4503 (6) | 0.6427 (5) | 0.6369 (5) | 0.054 (2) | 0.663 (12) |
H32 | 0.4144 | 0.6020 | 0.6497 | 0.065* | 0.663 (12) |
C42 | 0.4912 (6) | 0.7032 (6) | 0.6837 (4) | 0.053 (2) | 0.663 (12) |
H42 | 0.4826 | 0.7045 | 0.7284 | 0.063* | 0.663 (12) |
C52 | 0.5447 (7) | 0.7620 (6) | 0.6665 (4) | 0.0445 (16) | 0.663 (12) |
H52 | 0.5741 | 0.8029 | 0.6997 | 0.053* | 0.663 (12) |
C62 | 0.5555 (9) | 0.7615 (6) | 0.6004 (4) | 0.0301 (13) | 0.663 (12) |
H62 | 0.5909 | 0.8029 | 0.5882 | 0.036* | 0.663 (12) |
C13 | 0.5001 (13) | 0.6139 (5) | 0.4213 (5) | 0.0286 (13) | 0.663 (12) |
H131 | 0.5548 | 0.5770 | 0.4448 | 0.034* | 0.663 (12) |
H132 | 0.4397 | 0.5913 | 0.4256 | 0.034* | 0.663 (12) |
C23 | 0.4872 (6) | 0.6209 (6) | 0.3424 (4) | 0.0291 (14) | 0.663 (12) |
H231 | 0.4831 | 0.5677 | 0.3218 | 0.044* | 0.663 (12) |
H232 | 0.5433 | 0.6492 | 0.3376 | 0.044* | 0.663 (12) |
H233 | 0.4268 | 0.6502 | 0.3173 | 0.044* | 0.663 (12) |
P11 | 0.524 (2) | 0.7027 (11) | 0.4581 (8) | 0.0194 (5) | 0.337 (12) |
C121 | 0.5043 (17) | 0.6846 (11) | 0.5401 (8) | 0.0257 (12) | 0.337 (12) |
C221 | 0.4513 (15) | 0.6187 (10) | 0.5501 (8) | 0.0409 (15) | 0.337 (12) |
H221 | 0.4262 | 0.5800 | 0.5138 | 0.049* | 0.337 (12) |
C321 | 0.4367 (16) | 0.6117 (11) | 0.6154 (8) | 0.054 (2) | 0.337 (12) |
H321 | 0.4034 | 0.5668 | 0.6244 | 0.065* | 0.337 (12) |
C421 | 0.4705 (16) | 0.6695 (12) | 0.6660 (8) | 0.053 (2) | 0.337 (12) |
H421 | 0.4561 | 0.6656 | 0.7085 | 0.063* | 0.337 (12) |
C521 | 0.5244 (15) | 0.7331 (11) | 0.6573 (8) | 0.0445 (16) | 0.337 (12) |
H521 | 0.5477 | 0.7722 | 0.6934 | 0.053* | 0.337 (12) |
C621 | 0.5442 (19) | 0.7389 (11) | 0.5945 (8) | 0.0301 (13) | 0.337 (12) |
H621 | 0.5852 | 0.7803 | 0.5888 | 0.036* | 0.337 (12) |
C131 | 0.505 (3) | 0.6135 (11) | 0.4069 (11) | 0.0286 (13) | 0.337 (12) |
H133 | 0.5572 | 0.5750 | 0.4306 | 0.034* | 0.337 (12) |
H134 | 0.4412 | 0.5896 | 0.4039 | 0.034* | 0.337 (12) |
C231 | 0.5040 (14) | 0.6306 (13) | 0.3318 (9) | 0.0291 (14) | 0.337 (12) |
H234 | 0.4967 | 0.5806 | 0.3054 | 0.044* | 0.337 (12) |
H235 | 0.5658 | 0.6561 | 0.3348 | 0.044* | 0.337 (12) |
H236 | 0.4492 | 0.6659 | 0.3072 | 0.044* | 0.337 (12) |
O2 | 0.79154 (10) | 0.79407 (8) | 0.45088 (7) | 0.0213 (3) | |
P2 | 0.78449 (4) | 0.86233 (3) | 0.40113 (3) | 0.01714 (12) | |
C14 | 0.90596 (15) | 0.89802 (12) | 0.41496 (10) | 0.0181 (4) | |
C24 | 0.92940 (17) | 0.94093 (14) | 0.36443 (12) | 0.0279 (5) | |
H24 | 0.8798 | 0.9537 | 0.3204 | 0.033* | |
C34 | 1.02463 (19) | 0.96521 (15) | 0.37780 (14) | 0.0377 (6) | |
H34 | 1.0406 | 0.9950 | 0.3432 | 0.045* | |
C44 | 1.09747 (18) | 0.94589 (15) | 0.44229 (14) | 0.0382 (6) | |
H44 | 1.1632 | 0.9623 | 0.4515 | 0.046* | |
C54 | 1.07433 (18) | 0.90324 (15) | 0.49251 (14) | 0.0363 (6) | |
H54 | 1.1241 | 0.8904 | 0.5364 | 0.044* | |
C64 | 0.97892 (16) | 0.87883 (13) | 0.47959 (11) | 0.0255 (5) | |
H64 | 0.9631 | 0.8492 | 0.5144 | 0.031* | |
C15 | 0.71261 (15) | 0.94205 (12) | 0.41720 (11) | 0.0213 (5) | |
C65 | 0.67946 (15) | 0.93752 (13) | 0.47377 (11) | 0.0221 (5) | |
H65 | 0.6934 | 0.8916 | 0.5031 | 0.027* | |
C55 | 0.62630 (16) | 0.99891 (14) | 0.48828 (12) | 0.0274 (5) | |
H55 | 0.6035 | 0.9947 | 0.5270 | 0.033* | |
C45 | 0.60640 (19) | 1.06590 (16) | 0.44678 (15) | 0.0426 (7) | |
H45 | 0.5698 | 1.1081 | 0.4568 | 0.051* | |
C35 | 0.6396 (2) | 1.07191 (18) | 0.39048 (17) | 0.0565 (9) | |
H35 | 0.6260 | 1.1184 | 0.3619 | 0.068* | |
C25 | 0.6926 (2) | 1.01043 (16) | 0.37542 (14) | 0.0427 (7) | |
H25 | 0.7154 | 1.0149 | 0.3366 | 0.051* | |
C16 | 0.72795 (16) | 0.83447 (14) | 0.30985 (11) | 0.0261 (5) | |
H161 | 0.6616 | 0.8137 | 0.3025 | 0.031* | |
H162 | 0.7203 | 0.8825 | 0.2800 | 0.031* | |
C26 | 0.78449 (18) | 0.77220 (15) | 0.28468 (12) | 0.0336 (6) | |
H261 | 0.7515 | 0.7628 | 0.2337 | 0.050* | |
H262 | 0.7870 | 0.7226 | 0.3107 | 0.050* | |
H263 | 0.8513 | 0.7912 | 0.2934 | 0.050* | |
O3 | 0.90906 (10) | 0.68274 (9) | 0.54814 (7) | 0.0221 (3) | |
P3 | 1.01181 (4) | 0.65059 (3) | 0.57362 (3) | 0.01637 (12) | |
C17 | 1.09270 (14) | 0.72174 (12) | 0.63289 (10) | 0.0168 (4) | |
C27 | 1.19336 (16) | 0.71269 (14) | 0.65701 (13) | 0.0322 (6) | |
H27 | 1.2217 | 0.6686 | 0.6419 | 0.039* | |
C37 | 1.25309 (18) | 0.76825 (16) | 0.70345 (14) | 0.0391 (6) | |
H37 | 1.3223 | 0.7619 | 0.7201 | 0.047* | |
C47 | 1.21225 (17) | 0.83235 (13) | 0.72535 (11) | 0.0275 (5) | |
H47 | 1.2534 | 0.8703 | 0.7568 | 0.033* | |
C57 | 1.11271 (17) | 0.84153 (13) | 0.70195 (11) | 0.0254 (5) | |
H57 | 1.0849 | 0.8858 | 0.7173 | 0.030* | |
C67 | 1.05202 (16) | 0.78626 (13) | 0.65579 (11) | 0.0226 (5) | |
H67 | 0.9829 | 0.7926 | 0.6399 | 0.027* | |
C18 | 1.05449 (15) | 0.63518 (12) | 0.50108 (10) | 0.0176 (4) | |
C28 | 1.14026 (15) | 0.59275 (13) | 0.50957 (11) | 0.0215 (5) | |
H28 | 1.1753 | 0.5684 | 0.5538 | 0.026* | |
C38 | 1.17423 (16) | 0.58621 (13) | 0.45353 (11) | 0.0249 (5) | |
H38 | 1.2331 | 0.5579 | 0.4597 | 0.030* | |
C48 | 1.12301 (17) | 0.62059 (14) | 0.38869 (12) | 0.0282 (5) | |
H48 | 1.1472 | 0.6163 | 0.3506 | 0.034* | |
C58 | 1.03646 (17) | 0.66139 (14) | 0.37889 (12) | 0.0286 (5) | |
H58 | 1.0009 | 0.6842 | 0.3340 | 0.034* | |
C68 | 1.00204 (16) | 0.66882 (13) | 0.43499 (11) | 0.0238 (5) | |
H68 | 0.9429 | 0.6968 | 0.4285 | 0.029* | |
C19 | 1.02356 (16) | 0.55902 (12) | 0.62133 (11) | 0.0225 (5) | |
H191 | 0.9802 | 0.5188 | 0.5898 | 0.027* | |
H192 | 1.0919 | 0.5398 | 0.6348 | 0.027* | |
C29 | 0.99731 (17) | 0.56727 (14) | 0.68838 (11) | 0.0275 (5) | |
H291 | 1.0014 | 0.5152 | 0.7110 | 0.041* | |
H292 | 0.9305 | 0.5880 | 0.6756 | 0.041* | |
H293 | 1.0432 | 0.6039 | 0.7215 | 0.041* | |
N1 | 0.78821 (13) | 0.78585 (11) | 0.59095 (9) | 0.0217 (4) | |
C1 | 0.80223 (15) | 0.83519 (13) | 0.63400 (11) | 0.0209 (5) | |
S1 | 0.82066 (6) | 0.90301 (4) | 0.69420 (3) | 0.04077 (18) | |
N2 | 0.73382 (13) | 0.62145 (11) | 0.56876 (9) | 0.0240 (4) | |
C2 | 0.72286 (15) | 0.57763 (13) | 0.61030 (11) | 0.0199 (4) | |
S2 | 0.70719 (4) | 0.51525 (3) | 0.66730 (3) | 0.02668 (13) | |
N3 | 0.74711 (12) | 0.62883 (10) | 0.42916 (9) | 0.0216 (4) | |
C3 | 0.73286 (15) | 0.58244 (12) | 0.38330 (11) | 0.0187 (4) | |
S3 | 0.71139 (4) | 0.51856 (4) | 0.31906 (3) | 0.02799 (14) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe | 0.01353 (15) | 0.01584 (15) | 0.01536 (14) | −0.00014 (11) | 0.00443 (11) | 0.00049 (11) |
O1 | 0.0162 (8) | 0.0180 (8) | 0.0218 (7) | 0.0002 (6) | 0.0053 (6) | 0.0027 (6) |
C11 | 0.0168 (11) | 0.0219 (12) | 0.0207 (10) | 0.0019 (8) | 0.0016 (9) | 0.0000 (9) |
C21 | 0.0208 (12) | 0.0307 (13) | 0.0318 (12) | 0.0026 (10) | 0.0066 (10) | 0.0039 (10) |
C31 | 0.0190 (13) | 0.0407 (15) | 0.0409 (14) | 0.0086 (10) | 0.0038 (11) | −0.0024 (12) |
C41 | 0.0313 (15) | 0.0343 (15) | 0.0332 (13) | 0.0149 (11) | −0.0046 (11) | −0.0002 (11) |
C51 | 0.0346 (15) | 0.0266 (13) | 0.0288 (12) | 0.0026 (10) | 0.0013 (11) | 0.0043 (10) |
C61 | 0.0234 (12) | 0.0257 (12) | 0.0235 (11) | 0.0012 (9) | 0.0024 (9) | 0.0026 (9) |
P1 | 0.0135 (4) | 0.0177 (12) | 0.0249 (15) | 0.0005 (9) | 0.0043 (14) | 0.0038 (9) |
C12 | 0.012 (3) | 0.032 (4) | 0.031 (3) | 0.004 (2) | 0.005 (3) | 0.014 (2) |
C22 | 0.027 (2) | 0.041 (4) | 0.054 (4) | 0.004 (3) | 0.014 (3) | 0.020 (3) |
C32 | 0.035 (4) | 0.066 (7) | 0.070 (6) | 0.018 (5) | 0.030 (5) | 0.048 (4) |
C42 | 0.026 (4) | 0.100 (7) | 0.037 (3) | 0.025 (4) | 0.016 (3) | 0.033 (3) |
C52 | 0.027 (4) | 0.080 (6) | 0.026 (2) | 0.022 (3) | 0.009 (3) | 0.010 (3) |
C62 | 0.022 (3) | 0.043 (5) | 0.0273 (18) | 0.012 (3) | 0.010 (2) | 0.010 (2) |
C13 | 0.017 (2) | 0.0210 (13) | 0.042 (4) | −0.0011 (10) | 0.003 (3) | −0.002 (2) |
C23 | 0.011 (3) | 0.029 (3) | 0.046 (3) | −0.0046 (19) | 0.0069 (16) | −0.013 (2) |
P11 | 0.0135 (4) | 0.0177 (12) | 0.0249 (15) | 0.0005 (9) | 0.0043 (14) | 0.0038 (9) |
C121 | 0.012 (3) | 0.032 (4) | 0.031 (3) | 0.004 (2) | 0.005 (3) | 0.014 (2) |
C221 | 0.027 (2) | 0.041 (4) | 0.054 (4) | 0.004 (3) | 0.014 (3) | 0.020 (3) |
C321 | 0.035 (4) | 0.066 (7) | 0.070 (6) | 0.018 (5) | 0.030 (5) | 0.048 (4) |
C421 | 0.026 (4) | 0.100 (7) | 0.037 (3) | 0.025 (4) | 0.016 (3) | 0.033 (3) |
C521 | 0.027 (4) | 0.080 (6) | 0.026 (2) | 0.022 (3) | 0.009 (3) | 0.010 (3) |
C621 | 0.022 (3) | 0.043 (5) | 0.0273 (18) | 0.012 (3) | 0.010 (2) | 0.010 (2) |
C131 | 0.017 (2) | 0.0210 (13) | 0.042 (4) | −0.0011 (10) | 0.003 (3) | −0.002 (2) |
C231 | 0.011 (3) | 0.029 (3) | 0.046 (3) | −0.0046 (19) | 0.0069 (16) | −0.013 (2) |
O2 | 0.0243 (8) | 0.0190 (8) | 0.0257 (8) | 0.0006 (6) | 0.0149 (6) | 0.0028 (6) |
P2 | 0.0172 (3) | 0.0169 (3) | 0.0180 (3) | −0.0008 (2) | 0.0070 (2) | 0.0001 (2) |
C14 | 0.0206 (11) | 0.0148 (10) | 0.0212 (10) | −0.0021 (8) | 0.0102 (9) | −0.0033 (8) |
C24 | 0.0309 (13) | 0.0307 (13) | 0.0248 (11) | −0.0080 (10) | 0.0134 (10) | −0.0021 (10) |
C34 | 0.0449 (16) | 0.0389 (15) | 0.0423 (15) | −0.0187 (12) | 0.0317 (13) | −0.0117 (12) |
C44 | 0.0234 (14) | 0.0393 (15) | 0.0568 (17) | −0.0136 (11) | 0.0202 (12) | −0.0239 (13) |
C54 | 0.0228 (13) | 0.0383 (15) | 0.0409 (14) | −0.0035 (11) | 0.0026 (11) | −0.0093 (12) |
C64 | 0.0236 (12) | 0.0261 (12) | 0.0252 (11) | −0.0015 (9) | 0.0065 (9) | −0.0020 (9) |
C15 | 0.0185 (11) | 0.0200 (11) | 0.0240 (11) | 0.0000 (8) | 0.0058 (9) | −0.0002 (9) |
C65 | 0.0200 (11) | 0.0213 (12) | 0.0227 (11) | −0.0010 (9) | 0.0046 (9) | −0.0013 (9) |
C55 | 0.0201 (12) | 0.0316 (14) | 0.0306 (12) | −0.0005 (9) | 0.0092 (10) | −0.0069 (10) |
C45 | 0.0410 (16) | 0.0349 (15) | 0.0567 (17) | 0.0129 (12) | 0.0232 (14) | −0.0007 (13) |
C35 | 0.074 (2) | 0.0386 (17) | 0.067 (2) | 0.0320 (15) | 0.0384 (18) | 0.0247 (15) |
C25 | 0.0595 (19) | 0.0360 (16) | 0.0445 (15) | 0.0180 (13) | 0.0329 (14) | 0.0155 (12) |
C16 | 0.0231 (12) | 0.0308 (13) | 0.0213 (11) | −0.0011 (9) | 0.0036 (9) | −0.0047 (9) |
C26 | 0.0390 (15) | 0.0368 (15) | 0.0244 (12) | 0.0001 (11) | 0.0105 (11) | −0.0092 (10) |
O3 | 0.0145 (8) | 0.0285 (8) | 0.0211 (7) | 0.0023 (6) | 0.0034 (6) | −0.0039 (6) |
P3 | 0.0139 (3) | 0.0188 (3) | 0.0156 (2) | −0.0007 (2) | 0.0042 (2) | −0.0023 (2) |
C17 | 0.0153 (10) | 0.0186 (11) | 0.0147 (9) | −0.0011 (8) | 0.0029 (8) | 0.0000 (8) |
C27 | 0.0195 (12) | 0.0296 (13) | 0.0431 (14) | 0.0010 (10) | 0.0053 (10) | −0.0179 (11) |
C37 | 0.0176 (13) | 0.0465 (16) | 0.0480 (15) | −0.0033 (11) | 0.0050 (11) | −0.0222 (13) |
C47 | 0.0288 (13) | 0.0252 (13) | 0.0248 (11) | −0.0064 (10) | 0.0047 (10) | −0.0059 (10) |
C57 | 0.0290 (13) | 0.0218 (12) | 0.0234 (11) | 0.0039 (9) | 0.0068 (10) | −0.0060 (9) |
C67 | 0.0187 (11) | 0.0269 (12) | 0.0201 (10) | 0.0048 (9) | 0.0041 (9) | −0.0023 (9) |
C18 | 0.0175 (11) | 0.0192 (11) | 0.0156 (9) | −0.0045 (8) | 0.0053 (8) | −0.0038 (8) |
C28 | 0.0200 (11) | 0.0239 (12) | 0.0191 (10) | −0.0002 (8) | 0.0050 (9) | −0.0050 (9) |
C38 | 0.0190 (12) | 0.0283 (13) | 0.0286 (12) | −0.0037 (9) | 0.0098 (9) | −0.0099 (10) |
C48 | 0.0350 (14) | 0.0312 (13) | 0.0250 (11) | −0.0055 (10) | 0.0187 (10) | −0.0059 (10) |
C58 | 0.0358 (14) | 0.0312 (13) | 0.0203 (11) | −0.0006 (10) | 0.0117 (10) | 0.0008 (10) |
C68 | 0.0264 (12) | 0.0229 (12) | 0.0216 (11) | 0.0008 (9) | 0.0078 (9) | −0.0008 (9) |
C19 | 0.0216 (12) | 0.0221 (12) | 0.0235 (11) | −0.0032 (9) | 0.0075 (9) | −0.0002 (9) |
C29 | 0.0259 (13) | 0.0346 (14) | 0.0211 (11) | −0.0018 (10) | 0.0071 (9) | 0.0046 (10) |
N1 | 0.0187 (10) | 0.0270 (10) | 0.0192 (9) | 0.0007 (7) | 0.0063 (7) | −0.0020 (8) |
C1 | 0.0190 (11) | 0.0255 (12) | 0.0201 (10) | −0.0004 (9) | 0.0093 (9) | 0.0055 (9) |
S1 | 0.0758 (5) | 0.0240 (3) | 0.0324 (3) | −0.0124 (3) | 0.0313 (3) | −0.0100 (3) |
N2 | 0.0229 (10) | 0.0244 (10) | 0.0259 (10) | 0.0037 (8) | 0.0100 (8) | 0.0057 (8) |
C2 | 0.0161 (11) | 0.0212 (11) | 0.0210 (10) | −0.0001 (8) | 0.0045 (9) | −0.0039 (9) |
S2 | 0.0359 (3) | 0.0231 (3) | 0.0231 (3) | −0.0049 (2) | 0.0129 (2) | 0.0034 (2) |
N3 | 0.0196 (10) | 0.0210 (10) | 0.0221 (9) | 0.0004 (7) | 0.0047 (8) | 0.0000 (8) |
C3 | 0.0158 (11) | 0.0190 (11) | 0.0205 (10) | 0.0003 (8) | 0.0054 (8) | 0.0064 (9) |
S3 | 0.0313 (3) | 0.0293 (3) | 0.0213 (3) | −0.0010 (2) | 0.0067 (2) | −0.0080 (2) |
Geometric parameters (Å, º) top
Fe—O2 | 1.982 (2) | C24—C34 | 1.379 (3) |
Fe—O3 | 1.990 (2) | C24—H24 | 0.9500 |
Fe—N1 | 2.024 (2) | C34—C44 | 1.396 (4) |
Fe—O1 | 2.036 (2) | C34—H34 | 0.9500 |
Fe—N2 | 2.039 (2) | C44—C54 | 1.373 (4) |
Fe—N3 | 2.045 (2) | C44—H44 | 0.9500 |
O1—P1 | 1.509 (12) | C54—C64 | 1.384 (3) |
O1—P11 | 1.53 (2) | C54—H54 | 0.9500 |
C11—C61 | 1.388 (3) | C64—H64 | 0.9500 |
C11—C21 | 1.401 (3) | C15—C65 | 1.384 (3) |
C11—P1 | 1.796 (14) | C15—C25 | 1.394 (3) |
C11—P11 | 1.81 (3) | C65—C55 | 1.382 (3) |
C21—C31 | 1.386 (3) | C65—H65 | 0.9500 |
C21—H21 | 0.9500 | C55—C45 | 1.372 (3) |
C31—C41 | 1.384 (4) | C55—H55 | 0.9500 |
C31—H31 | 0.9500 | C45—C35 | 1.380 (4) |
C41—C51 | 1.380 (4) | C45—H45 | 0.9500 |
C41—H41 | 0.9500 | C35—C25 | 1.387 (4) |
C51—C61 | 1.395 (3) | C35—H35 | 0.9500 |
C51—H51 | 0.9500 | C25—H25 | 0.9500 |
C61—H61 | 0.9500 | C16—C26 | 1.525 (3) |
P1—C13 | 1.792 (4) | C16—H161 | 0.9900 |
P1—C12 | 1.800 (4) | C16—H162 | 0.9900 |
C12—C62 | 1.391 (5) | C26—H261 | 0.9800 |
C12—C22 | 1.405 (5) | C26—H262 | 0.9800 |
C22—C32 | 1.407 (6) | C26—H263 | 0.9800 |
C22—H22 | 0.9500 | O3—P3 | 1.503 (2) |
C32—C42 | 1.373 (7) | P3—C19 | 1.792 (2) |
C32—H32 | 0.9500 | P3—C18 | 1.792 (2) |
C42—C52 | 1.377 (7) | P3—C17 | 1.806 (2) |
C42—H42 | 0.9500 | C17—C27 | 1.382 (3) |
C52—C62 | 1.391 (5) | C17—C67 | 1.391 (3) |
C52—H52 | 0.9500 | C27—C37 | 1.391 (3) |
C62—H62 | 0.9500 | C27—H27 | 0.9500 |
C13—C23 | 1.534 (5) | C37—C47 | 1.377 (3) |
C13—H131 | 0.9900 | C37—H37 | 0.9500 |
C13—H132 | 0.9900 | C47—C57 | 1.368 (3) |
C23—H231 | 0.9800 | C47—H47 | 0.9500 |
C23—H232 | 0.9800 | C57—C67 | 1.391 (3) |
C23—H233 | 0.9800 | C57—H57 | 0.9500 |
P11—C131 | 1.787 (7) | C67—H67 | 0.9500 |
P11—C121 | 1.795 (7) | C18—C28 | 1.397 (3) |
C121—C621 | 1.387 (8) | C18—C68 | 1.399 (3) |
C121—C221 | 1.405 (8) | C28—C38 | 1.384 (3) |
C221—C321 | 1.405 (9) | C28—H28 | 0.9500 |
C221—H221 | 0.9500 | C38—C48 | 1.382 (3) |
C321—C421 | 1.370 (10) | C38—H38 | 0.9500 |
C321—H321 | 0.9500 | C48—C58 | 1.388 (3) |
C421—C521 | 1.374 (10) | C48—H48 | 0.9500 |
C421—H421 | 0.9500 | C58—C68 | 1.390 (3) |
C521—C621 | 1.393 (7) | C58—H58 | 0.9500 |
C521—H521 | 0.9500 | C68—H68 | 0.9500 |
C621—H621 | 0.9500 | C19—C29 | 1.530 (3) |
C131—C231 | 1.533 (8) | C19—H191 | 0.9900 |
C131—H133 | 0.9900 | C19—H192 | 0.9900 |
C131—H134 | 0.9900 | C29—H291 | 0.9800 |
C231—H234 | 0.9800 | C29—H292 | 0.9800 |
C231—H235 | 0.9800 | C29—H293 | 0.9800 |
C231—H236 | 0.9800 | N1—C1 | 1.165 (3) |
O2—P2 | 1.503 (2) | C1—S1 | 1.616 (2) |
P2—C16 | 1.790 (2) | N2—C2 | 1.166 (3) |
P2—C14 | 1.796 (2) | C2—S2 | 1.628 (2) |
P2—C15 | 1.800 (2) | N3—C3 | 1.170 (3) |
C14—C24 | 1.383 (3) | C3—S3 | 1.624 (2) |
C14—C64 | 1.398 (3) | | |
| | | |
O2—Fe—O3 | 90.27 (6) | C24—C14—C64 | 120.0 (2) |
O2—Fe—N1 | 90.09 (7) | C24—C14—P2 | 122.97 (17) |
O3—Fe—N1 | 88.96 (7) | C64—C14—P2 | 117.01 (16) |
O2—Fe—O1 | 86.45 (6) | C34—C24—C14 | 120.1 (2) |
O3—Fe—O1 | 176.55 (6) | C34—C24—H24 | 119.9 |
N1—Fe—O1 | 89.97 (7) | C14—C24—H24 | 119.9 |
O2—Fe—N2 | 177.10 (7) | C24—C34—C44 | 119.8 (2) |
O3—Fe—N2 | 92.63 (7) | C24—C34—H34 | 120.1 |
N1—Fe—N2 | 89.90 (7) | C44—C34—H34 | 120.1 |
O1—Fe—N2 | 90.65 (7) | C54—C44—C34 | 120.1 (2) |
O2—Fe—N3 | 90.33 (7) | C54—C44—H44 | 119.9 |
O3—Fe—N3 | 90.13 (7) | C34—C44—H44 | 119.9 |
N1—Fe—N3 | 179.00 (7) | C44—C54—C64 | 120.4 (2) |
O1—Fe—N3 | 90.96 (7) | C44—C54—H54 | 119.8 |
N2—Fe—N3 | 89.73 (7) | C64—C54—H54 | 119.8 |
P1—O1—Fe | 137.9 (5) | C54—C64—C14 | 119.5 (2) |
P11—O1—Fe | 137.0 (10) | C54—C64—H64 | 120.2 |
C61—C11—C21 | 119.3 (2) | C14—C64—H64 | 120.2 |
C61—C11—P1 | 120.5 (3) | C65—C15—C25 | 118.7 (2) |
C21—C11—P1 | 120.1 (3) | C65—C15—P2 | 119.88 (16) |
C61—C11—P11 | 120.1 (6) | C25—C15—P2 | 121.33 (17) |
C21—C11—P11 | 120.5 (6) | C55—C65—C15 | 120.9 (2) |
C31—C21—C11 | 120.1 (2) | C55—C65—H65 | 119.5 |
C31—C21—H21 | 120.0 | C15—C65—H65 | 119.5 |
C11—C21—H21 | 120.0 | C45—C55—C65 | 120.1 (2) |
C41—C31—C21 | 120.0 (2) | C45—C55—H55 | 120.0 |
C41—C31—H31 | 120.0 | C65—C55—H55 | 120.0 |
C21—C31—H31 | 120.0 | C55—C45—C35 | 119.9 (2) |
C51—C41—C31 | 120.4 (2) | C55—C45—H45 | 120.1 |
C51—C41—H41 | 119.8 | C35—C45—H45 | 120.1 |
C31—C41—H41 | 119.8 | C45—C35—C25 | 120.4 (2) |
C41—C51—C61 | 119.9 (2) | C45—C35—H35 | 119.8 |
C41—C51—H51 | 120.1 | C25—C35—H35 | 119.8 |
C61—C51—H51 | 120.1 | C35—C25—C15 | 120.0 (2) |
C11—C61—C51 | 120.2 (2) | C35—C25—H25 | 120.0 |
C11—C61—H61 | 119.9 | C15—C25—H25 | 120.0 |
C51—C61—H61 | 119.9 | C26—C16—P2 | 114.32 (16) |
O1—P1—C13 | 111.8 (8) | C26—C16—H161 | 108.7 |
O1—P1—C11 | 109.0 (5) | P2—C16—H161 | 108.7 |
C13—P1—C11 | 106.7 (8) | C26—C16—H162 | 108.7 |
O1—P1—C12 | 112.0 (6) | P2—C16—H162 | 108.7 |
C13—P1—C12 | 110.3 (3) | H161—C16—H162 | 107.6 |
C11—P1—C12 | 106.8 (7) | C16—C26—H261 | 109.5 |
C62—C12—C22 | 119.1 (4) | C16—C26—H262 | 109.5 |
C62—C12—P1 | 117.9 (4) | H261—C26—H262 | 109.5 |
C22—C12—P1 | 122.7 (4) | C16—C26—H263 | 109.5 |
C12—C22—C32 | 119.3 (4) | H261—C26—H263 | 109.5 |
C12—C22—H22 | 120.4 | H262—C26—H263 | 109.5 |
C32—C22—H22 | 120.4 | P3—O3—Fe | 171.21 (10) |
C42—C32—C22 | 120.3 (4) | O3—P3—C19 | 112.94 (10) |
C42—C32—H32 | 119.9 | O3—P3—C18 | 111.24 (9) |
C22—C32—H32 | 119.9 | C19—P3—C18 | 108.36 (10) |
C32—C42—C52 | 120.7 (4) | O3—P3—C17 | 109.15 (9) |
C32—C42—H42 | 119.6 | C19—P3—C17 | 107.46 (10) |
C52—C42—H42 | 119.6 | C18—P3—C17 | 107.48 (9) |
C42—C52—C62 | 119.8 (5) | C27—C17—C67 | 119.51 (19) |
C42—C52—H52 | 120.1 | C27—C17—P3 | 121.70 (16) |
C62—C52—H52 | 120.1 | C67—C17—P3 | 118.77 (15) |
C52—C62—C12 | 120.8 (4) | C17—C27—C37 | 119.9 (2) |
C52—C62—H62 | 119.6 | C17—C27—H27 | 120.0 |
C12—C62—H62 | 119.6 | C37—C27—H27 | 120.0 |
C23—C13—P1 | 111.9 (4) | C47—C37—C27 | 120.2 (2) |
C23—C13—H131 | 109.2 | C47—C37—H37 | 119.9 |
P1—C13—H131 | 109.2 | C27—C37—H37 | 119.9 |
C23—C13—H132 | 109.2 | C57—C47—C37 | 120.2 (2) |
P1—C13—H132 | 109.2 | C57—C47—H47 | 119.9 |
H131—C13—H132 | 107.9 | C37—C47—H47 | 119.9 |
O1—P11—C131 | 112.8 (18) | C47—C57—C67 | 120.2 (2) |
O1—P11—C121 | 112.8 (12) | C47—C57—H57 | 119.9 |
C131—P11—C121 | 110.0 (7) | C67—C57—H57 | 119.9 |
O1—P11—C11 | 107.7 (9) | C17—C67—C57 | 119.9 (2) |
C131—P11—C11 | 110.1 (16) | C17—C67—H67 | 120.0 |
C121—P11—C11 | 103.0 (15) | C57—C67—H67 | 120.0 |
C621—C121—C221 | 120.5 (8) | C28—C18—C68 | 119.41 (19) |
C621—C121—P11 | 116.9 (7) | C28—C18—P3 | 121.64 (15) |
C221—C121—P11 | 122.5 (8) | C68—C18—P3 | 118.92 (16) |
C321—C221—C121 | 118.0 (9) | C38—C28—C18 | 120.0 (2) |
C321—C221—H221 | 121.0 | C38—C28—H28 | 120.0 |
C121—C221—H221 | 121.0 | C18—C28—H28 | 120.0 |
C421—C321—C221 | 120.2 (10) | C48—C38—C28 | 120.3 (2) |
C421—C321—H321 | 119.9 | C48—C38—H38 | 119.8 |
C221—C321—H321 | 119.9 | C28—C38—H38 | 119.8 |
C321—C421—C521 | 122.1 (9) | C38—C48—C58 | 120.4 (2) |
C321—C421—H421 | 119.0 | C38—C48—H48 | 119.8 |
C521—C421—H421 | 119.0 | C58—C48—H48 | 119.8 |
C421—C521—C621 | 118.6 (9) | C48—C58—C68 | 119.8 (2) |
C421—C521—H521 | 120.7 | C48—C58—H58 | 120.1 |
C621—C521—H521 | 120.7 | C68—C58—H58 | 120.1 |
C121—C621—C521 | 120.3 (9) | C58—C68—C18 | 120.1 (2) |
C121—C621—H621 | 119.8 | C58—C68—H68 | 120.0 |
C521—C621—H621 | 119.8 | C18—C68—H68 | 120.0 |
C231—C131—P11 | 110.8 (9) | C29—C19—P3 | 112.73 (15) |
C231—C131—H133 | 109.5 | C29—C19—H191 | 109.0 |
P11—C131—H133 | 109.5 | P3—C19—H191 | 109.0 |
C231—C131—H134 | 109.5 | C29—C19—H192 | 109.0 |
P11—C131—H134 | 109.5 | P3—C19—H192 | 109.0 |
H133—C131—H134 | 108.1 | H191—C19—H192 | 107.8 |
C131—C231—H234 | 109.5 | C19—C29—H291 | 109.5 |
C131—C231—H235 | 109.5 | C19—C29—H292 | 109.5 |
H234—C231—H235 | 109.5 | H291—C29—H292 | 109.5 |
C131—C231—H236 | 109.5 | C19—C29—H293 | 109.5 |
H234—C231—H236 | 109.5 | H291—C29—H293 | 109.5 |
H235—C231—H236 | 109.5 | H292—C29—H293 | 109.5 |
P2—O2—Fe | 166.29 (10) | C1—N1—Fe | 174.36 (17) |
O2—P2—C16 | 112.38 (10) | N1—C1—S1 | 179.2 (2) |
O2—P2—C14 | 108.57 (9) | C2—N2—Fe | 170.78 (17) |
C16—P2—C14 | 108.76 (10) | N2—C2—S2 | 179.03 (19) |
O2—P2—C15 | 111.10 (9) | C3—N3—Fe | 177.56 (17) |
C16—P2—C15 | 106.93 (10) | N3—C3—S3 | 179.1 (2) |
C14—P2—C15 | 109.03 (10) | | |
| | | |
O2—Fe—O1—P1 | 166.8 (4) | C11—P11—C131—C231 | 58 (3) |
N1—Fe—O1—P1 | −103.1 (4) | O3—Fe—O2—P2 | −177.8 (4) |
N2—Fe—O1—P1 | −13.2 (4) | N1—Fe—O2—P2 | −88.8 (4) |
N3—Fe—O1—P1 | 76.6 (4) | O1—Fe—O2—P2 | 1.2 (4) |
O2—Fe—O1—P11 | 157.5 (6) | N3—Fe—O2—P2 | 92.1 (4) |
N1—Fe—O1—P11 | −112.4 (6) | Fe—O2—P2—C16 | −73.4 (4) |
N2—Fe—O1—P11 | −22.5 (6) | Fe—O2—P2—C14 | 166.2 (4) |
N3—Fe—O1—P11 | 67.2 (6) | Fe—O2—P2—C15 | 46.3 (4) |
C61—C11—C21—C31 | 0.5 (3) | O2—P2—C14—C24 | 158.04 (18) |
P1—C11—C21—C31 | 177.4 (3) | C16—P2—C14—C24 | 35.5 (2) |
P11—C11—C21—C31 | −176.4 (5) | C15—P2—C14—C24 | −80.8 (2) |
C11—C21—C31—C41 | −0.8 (4) | O2—P2—C14—C64 | −20.31 (19) |
C21—C31—C41—C51 | 0.7 (4) | C16—P2—C14—C64 | −142.88 (17) |
C31—C41—C51—C61 | −0.2 (4) | C15—P2—C14—C64 | 100.86 (18) |
C21—C11—C61—C51 | 0.0 (3) | C64—C14—C24—C34 | −0.3 (3) |
P1—C11—C61—C51 | −176.9 (3) | P2—C14—C24—C34 | −178.63 (18) |
P11—C11—C61—C51 | 176.9 (5) | C14—C24—C34—C44 | 0.4 (4) |
C41—C51—C61—C11 | −0.1 (3) | C24—C34—C44—C54 | −0.4 (4) |
Fe—O1—P1—C13 | −59.9 (7) | C34—C44—C54—C64 | 0.2 (4) |
Fe—O1—P1—C11 | −177.67 (13) | C44—C54—C64—C14 | −0.1 (4) |
Fe—O1—P1—C12 | 64.4 (8) | C24—C14—C64—C54 | 0.2 (3) |
C61—C11—P1—O1 | 5.7 (5) | P2—C14—C64—C54 | 178.56 (17) |
C21—C11—P1—O1 | −171.2 (3) | O2—P2—C15—C65 | 5.4 (2) |
C61—C11—P1—C13 | −115.3 (5) | C16—P2—C15—C65 | 128.32 (18) |
C21—C11—P1—C13 | 67.9 (5) | C14—P2—C15—C65 | −114.26 (18) |
C61—C11—P1—C12 | 126.8 (4) | O2—P2—C15—C25 | −177.34 (19) |
C21—C11—P1—C12 | −50.0 (5) | C16—P2—C15—C25 | −54.4 (2) |
O1—P1—C12—C62 | 38.9 (14) | C14—P2—C15—C25 | 63.1 (2) |
C13—P1—C12—C62 | 164.0 (12) | C25—C15—C65—C55 | 0.9 (3) |
C11—P1—C12—C62 | −80.4 (12) | P2—C15—C65—C55 | 178.31 (16) |
O1—P1—C12—C22 | −146.9 (10) | C15—C65—C55—C45 | −0.6 (3) |
C13—P1—C12—C22 | −21.8 (16) | C65—C55—C45—C35 | 0.0 (4) |
C11—P1—C12—C22 | 93.8 (10) | C55—C45—C35—C25 | 0.3 (5) |
C62—C12—C22—C32 | −0.7 (17) | C45—C35—C25—C15 | 0.1 (5) |
P1—C12—C22—C32 | −174.8 (10) | C65—C15—C25—C35 | −0.7 (4) |
C12—C22—C32—C42 | 0.6 (15) | P2—C15—C25—C35 | −178.0 (2) |
C22—C32—C42—C52 | −1.0 (15) | O2—P2—C16—C26 | −63.1 (2) |
C32—C42—C52—C62 | 1.6 (15) | C14—P2—C16—C26 | 57.1 (2) |
C42—C52—C62—C12 | −1.7 (18) | C15—P2—C16—C26 | 174.75 (17) |
C22—C12—C62—C52 | 1.3 (19) | O3—P3—C17—C27 | −171.30 (18) |
P1—C12—C62—C52 | 175.7 (11) | C19—P3—C17—C27 | 65.9 (2) |
O1—P1—C13—C23 | −66.4 (13) | C18—P3—C17—C27 | −50.5 (2) |
C11—P1—C13—C23 | 52.8 (12) | O3—P3—C17—C67 | 10.08 (19) |
C12—P1—C13—C23 | 168.4 (10) | C19—P3—C17—C67 | −112.72 (17) |
Fe—O1—P11—C131 | −56.8 (14) | C18—P3—C17—C67 | 130.84 (17) |
Fe—O1—P11—C121 | 68.6 (15) | C67—C17—C27—C37 | −0.5 (4) |
Fe—O1—P11—C11 | −178.51 (14) | P3—C17—C27—C37 | −179.1 (2) |
C61—C11—P11—O1 | 17.2 (8) | C17—C27—C37—C47 | −0.1 (4) |
C21—C11—P11—O1 | −165.9 (4) | C27—C37—C47—C57 | 0.4 (4) |
P1—C11—P11—O1 | −79 (9) | C37—C47—C57—C67 | −0.1 (3) |
C61—C11—P11—C131 | −106.1 (11) | C27—C17—C67—C57 | 0.8 (3) |
C21—C11—P11—C131 | 70.8 (11) | P3—C17—C67—C57 | 179.43 (16) |
P1—C11—P11—C131 | 158 (10) | C47—C57—C67—C17 | −0.5 (3) |
C61—C11—P11—C121 | 136.6 (6) | O3—P3—C18—C28 | −168.36 (16) |
C21—C11—P11—C121 | −46.5 (9) | C19—P3—C18—C28 | −43.6 (2) |
O1—P11—C121—C621 | 34 (3) | C17—P3—C18—C28 | 72.21 (19) |
C131—P11—C121—C621 | 161 (3) | O3—P3—C18—C68 | 13.75 (19) |
C11—P11—C121—C621 | −82 (3) | C19—P3—C18—C68 | 138.47 (17) |
O1—P11—C121—C221 | −146 (2) | C17—P3—C18—C68 | −105.68 (17) |
C131—P11—C121—C221 | −19 (3) | C68—C18—C28—C38 | 1.9 (3) |
C11—P11—C121—C221 | 98 (2) | P3—C18—C28—C38 | −176.01 (16) |
C621—C121—C221—C321 | 3 (4) | C18—C28—C38—C48 | −0.9 (3) |
P11—C121—C221—C321 | −177 (2) | C28—C38—C48—C58 | −0.6 (3) |
C121—C221—C321—C421 | 2 (4) | C38—C48—C58—C68 | 1.1 (3) |
C221—C321—C421—C521 | −4 (4) | C48—C58—C68—C18 | −0.1 (3) |
C321—C421—C521—C621 | 1 (4) | C28—C18—C68—C58 | −1.4 (3) |
C221—C121—C621—C521 | −6 (4) | P3—C18—C68—C58 | 176.54 (17) |
P11—C121—C621—C521 | 174 (2) | O3—P3—C19—C29 | −61.22 (17) |
C421—C521—C621—C121 | 4 (4) | C18—P3—C19—C29 | 175.07 (15) |
O1—P11—C131—C231 | −63 (3) | C17—P3—C19—C29 | 59.21 (17) |
C121—P11—C131—C231 | 171 (2) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C131—H134···S2i | 0.99 | 2.77 | 3.64 (3) | 146 |
C321—H321···S3i | 0.95 | 2.73 | 3.632 (12) | 158 |
C19—H192···S3ii | 0.99 | 2.86 | 3.848 (2) | 177 |
C47—H47···S2iii | 0.95 | 2.83 | 3.707 (2) | 154 |
C16—H162···S2iv | 0.99 | 2.80 | 3.754 (2) | 163 |
C61—H61···O1 | 0.95 | 2.60 | 3.005 (3) | 106 |
C64—H64···O2 | 0.95 | 2.55 | 2.952 (3) | 106 |
C67—H67···O3 | 0.95 | 2.57 | 2.984 (3) | 107 |
C65—H65···N1 | 0.95 | 2.55 | 3.459 (3) | 161 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1; (iii) −x+2, y+1/2, −z+3/2; (iv) x, −y+3/2, z−1/2. |