Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805032319/bh6034sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805032319/bh6034Isup2.hkl |
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.
[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 |
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 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 |
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. |
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) |
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) |
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) |
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. |
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