Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805023469/rz6108sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805023469/rz6108Isup2.hkl |
CCDC reference: 282622
Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SIR97 (Altomare, 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[Cr2(CH3O)2(C15H11O2)4] | Z = 1 |
Mr = 1059.02 | F(000) = 550 |
Triclinic, P1 | Dx = 1.324 Mg m−3 Dm = 1.33 (1) Mg m−3 Dm measured by flotation in MeOH/CHBr3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.618 (2) Å | Cell parameters from 20 reflections |
b = 10.905 (2) Å | θ = 8.0–14.2° |
c = 13.030 (2) Å | µ = 0.47 mm−1 |
α = 79.16 (2)° | T = 298 K |
β = 87.389 (10)° | Rod-like, green–brown |
γ = 81.635 (10)° | 0.40 × 0.20 × 0.15 mm |
V = 1327.7 (4) Å3 |
Enraf–Nonius CAD 4 diffractometer | 2954 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.046 |
Graphite monochromator | θmax = 30.0°, θmin = 2.1° |
ω/2θ scans | h = −13→13 |
Absorption correction: ψ scan (North et al., 1968) | k = −15→15 |
Tmin = 0.835, Tmax = 0.933 | l = 0→18 |
8032 measured reflections | 2 standard reflections every 60 min |
7716 independent reflections | intensity decay: 4% |
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)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.193 | H-atom parameters constrained |
S = 0.94 | w = 1/[σ2(Fo2) + (0.091P)2] where P = (Fo2 + 2Fc2)/3 |
7716 reflections | (Δ/σ)max < 0.001 |
334 parameters | Δρmax = 0.42 e Å−3 |
0 restraints | Δρmin = −0.48 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. Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 4.4671 (0.0138) x + 3.9308 (0.0131) y + 10.6454 (0.0084) z = 7.2881 (0.0103) * 0.0000 (0.0000) Cr1 * 0.0000 (0.0000) Cr1_$1 * 0.0000 (0.0000) O5 * 0.0000 (0.0000) O5_$1 0.7599 (0.0060) C31 - 0.7599 (0.0060) C31_$1 6.5985 (0.0101) x + 3.5864 (0.0186) y + 9.7857 (0.0115) z = 6.9656 (0.0071) * -0.0077 (0.0016) O1 * 0.0184 (0.0017) O2 * -0.0011 (0.0025) C1 * -0.0304 (0.0026) C2 * 0.0208 (0.0026) C3 0.4743 (0.0039) Cr1 Rms deviation of fitted atoms = 0.0187 3.6749 (0.0110) x + 10.5759 (0.0050) y + 2.5673 (0.0261) z = 6.2073 (0.0188) A ngle to previous plane (with approximate e.s.d.) = 61.10 (0.15) * -0.0125 (0.0017) O3 * 0.0040 (0.0017) O4 * 0.0214 (0.0026) C16 * 0.0031 (0.0027) C17 * -0.0161 (0.0027) C18 - 0.4122 (0.0042) Cr1 Rms deviation of fitted atoms = 0.0134 |
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 | ||
Cr1 | 0.07013 (6) | 0.38473 (5) | 0.57199 (4) | 0.03933 (19) | |
O1 | 0.1929 (3) | 0.3240 (2) | 0.46223 (18) | 0.0438 (6) | |
O2 | 0.0232 (3) | 0.2154 (2) | 0.61909 (19) | 0.0495 (6) | |
O3 | −0.0400 (2) | 0.4316 (2) | 0.69211 (18) | 0.0449 (6) | |
O4 | 0.2391 (3) | 0.3449 (2) | 0.65657 (18) | 0.0507 (7) | |
O5 | −0.0949 (2) | 0.4397 (2) | 0.48246 (17) | 0.0396 (5) | |
C1 | 0.2495 (4) | 0.2104 (4) | 0.4663 (3) | 0.0479 (9) | |
C2 | 0.0948 (4) | 0.1128 (3) | 0.6034 (3) | 0.0482 (9) | |
C3 | 0.2084 (4) | 0.1061 (4) | 0.5345 (3) | 0.0525 (10) | |
H3 | 0.2605 | 0.0275 | 0.5335 | 0.063* | |
C4 | 0.3709 (4) | 0.1908 (4) | 0.3925 (3) | 0.0510 (10) | |
C5 | 0.4591 (5) | 0.2801 (5) | 0.3693 (4) | 0.0677 (12) | |
H5 | 0.4424 | 0.3520 | 0.3991 | 0.081* | |
C6 | 0.5726 (5) | 0.2647 (6) | 0.3021 (4) | 0.0826 (15) | |
H6 | 0.6328 | 0.3255 | 0.2877 | 0.099* | |
C7 | 0.5967 (6) | 0.1608 (6) | 0.2568 (4) | 0.0808 (15) | |
H7 | 0.6735 | 0.1508 | 0.2116 | 0.097* | |
C8 | 0.5099 (6) | 0.0724 (5) | 0.2770 (4) | 0.0859 (17) | |
H8 | 0.5254 | 0.0026 | 0.2444 | 0.103* | |
C9 | 0.3969 (5) | 0.0857 (5) | 0.3468 (4) | 0.0705 (13) | |
H9 | 0.3389 | 0.0232 | 0.3626 | 0.085* | |
C10 | 0.0489 (4) | −0.0031 (4) | 0.6680 (3) | 0.0503 (9) | |
C11 | −0.0174 (5) | 0.0052 (4) | 0.7616 (4) | 0.0699 (13) | |
H11 | −0.0320 | 0.0820 | 0.7843 | 0.084* | |
C12 | −0.0628 (6) | −0.0983 (5) | 0.8226 (4) | 0.0917 (18) | |
H12 | −0.1052 | −0.0922 | 0.8874 | 0.110* | |
C13 | −0.0456 (6) | −0.2115 (5) | 0.7881 (5) | 0.0815 (15) | |
H13 | −0.0792 | −0.2812 | 0.8286 | 0.098* | |
C14 | 0.0202 (5) | −0.2216 (4) | 0.6948 (4) | 0.0733 (14) | |
H14 | 0.0328 | −0.2985 | 0.6722 | 0.088* | |
C15 | 0.0683 (5) | −0.1185 (4) | 0.6339 (4) | 0.0623 (11) | |
H15 | 0.1135 | −0.1256 | 0.5702 | 0.075* | |
C16 | −0.0054 (4) | 0.3999 (3) | 0.7868 (3) | 0.0459 (9) | |
C17 | 0.2431 (4) | 0.3194 (4) | 0.7553 (3) | 0.0483 (9) | |
C18 | 0.1290 (4) | 0.3412 (4) | 0.8213 (3) | 0.0573 (11) | |
H18 | 0.1418 | 0.3156 | 0.8929 | 0.069* | |
C19 | −0.1166 (4) | 0.4339 (4) | 0.8647 (3) | 0.0461 (9) | |
C20 | −0.1086 (5) | 0.3796 (5) | 0.9697 (3) | 0.0679 (12) | |
H20 | −0.0337 | 0.3180 | 0.9930 | 0.081* | |
C21 | −0.2102 (5) | 0.4161 (5) | 1.0395 (3) | 0.0763 (14) | |
H21 | −0.2036 | 0.3793 | 1.1099 | 0.092* | |
C22 | −0.3206 (5) | 0.5057 (5) | 1.0063 (4) | 0.0735 (14) | |
H22 | −0.3893 | 0.5304 | 1.0537 | 0.088* | |
C23 | −0.3297 (5) | 0.5593 (5) | 0.9025 (4) | 0.0730 (13) | |
H23 | −0.4040 | 0.6217 | 0.8796 | 0.088* | |
C24 | −0.2298 (4) | 0.5215 (4) | 0.8321 (3) | 0.0556 (10) | |
H24 | −0.2393 | 0.5558 | 0.7614 | 0.067* | |
C25 | 0.3839 (4) | 0.2681 (4) | 0.8008 (3) | 0.0522 (10) | |
C26 | 0.4021 (5) | 0.2068 (5) | 0.9022 (3) | 0.0718 (13) | |
H26 | 0.3233 | 0.1939 | 0.9449 | 0.086* | |
C27 | 0.5339 (6) | 0.1635 (5) | 0.9429 (4) | 0.0846 (16) | |
H27 | 0.5442 | 0.1229 | 1.0121 | 0.102* | |
C28 | 0.6487 (6) | 0.1816 (5) | 0.8797 (5) | 0.0817 (15) | |
H28 | 0.7382 | 0.1528 | 0.9059 | 0.098* | |
C29 | 0.6335 (6) | 0.2406 (6) | 0.7798 (5) | 0.0925 (18) | |
H29 | 0.7127 | 0.2530 | 0.7376 | 0.111* | |
C30 | 0.5021 (5) | 0.2827 (5) | 0.7395 (4) | 0.0744 (14) | |
H30 | 0.4932 | 0.3217 | 0.6697 | 0.089* | |
C31 | −0.2292 (4) | 0.4030 (4) | 0.5110 (3) | 0.0580 (10) | |
H31A | −0.2194 | 0.3136 | 0.5357 | 0.087* | |
H31B | −0.2887 | 0.4248 | 0.4512 | 0.087* | |
H31C | −0.2705 | 0.4459 | 0.5653 | 0.087* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.0459 (4) | 0.0365 (3) | 0.0317 (3) | 0.0015 (2) | 0.0040 (2) | −0.0031 (2) |
O1 | 0.0515 (16) | 0.0406 (13) | 0.0365 (13) | 0.0005 (11) | 0.0065 (11) | −0.0068 (10) |
O2 | 0.0576 (17) | 0.0357 (13) | 0.0495 (15) | 0.0021 (12) | 0.0102 (12) | −0.0027 (11) |
O3 | 0.0459 (15) | 0.0506 (15) | 0.0337 (13) | 0.0042 (12) | 0.0035 (11) | −0.0056 (11) |
O4 | 0.0507 (16) | 0.0606 (17) | 0.0346 (13) | 0.0024 (13) | 0.0036 (11) | −0.0019 (12) |
O5 | 0.0421 (14) | 0.0386 (13) | 0.0375 (13) | −0.0041 (11) | 0.0019 (10) | −0.0069 (10) |
C1 | 0.049 (2) | 0.052 (2) | 0.0387 (19) | 0.0056 (18) | −0.0029 (16) | −0.0088 (17) |
C2 | 0.054 (2) | 0.041 (2) | 0.046 (2) | 0.0021 (17) | −0.0065 (18) | −0.0042 (16) |
C3 | 0.056 (2) | 0.045 (2) | 0.050 (2) | 0.0100 (18) | 0.0015 (18) | −0.0047 (17) |
C4 | 0.043 (2) | 0.060 (2) | 0.045 (2) | 0.0084 (19) | 0.0014 (17) | −0.0077 (18) |
C5 | 0.057 (3) | 0.087 (3) | 0.061 (3) | −0.005 (2) | 0.005 (2) | −0.022 (2) |
C6 | 0.054 (3) | 0.117 (5) | 0.078 (3) | −0.011 (3) | 0.010 (3) | −0.023 (3) |
C7 | 0.066 (3) | 0.104 (4) | 0.061 (3) | 0.019 (3) | 0.010 (2) | −0.014 (3) |
C8 | 0.101 (4) | 0.079 (4) | 0.072 (3) | 0.022 (3) | 0.015 (3) | −0.028 (3) |
C9 | 0.075 (3) | 0.070 (3) | 0.065 (3) | 0.002 (2) | 0.014 (2) | −0.023 (2) |
C10 | 0.045 (2) | 0.045 (2) | 0.056 (2) | −0.0021 (17) | −0.0113 (18) | 0.0024 (18) |
C11 | 0.091 (4) | 0.045 (2) | 0.069 (3) | −0.006 (2) | 0.012 (3) | −0.005 (2) |
C12 | 0.129 (5) | 0.063 (3) | 0.076 (3) | −0.023 (3) | 0.030 (3) | 0.006 (3) |
C13 | 0.095 (4) | 0.058 (3) | 0.087 (4) | −0.028 (3) | −0.009 (3) | 0.015 (3) |
C14 | 0.084 (4) | 0.044 (2) | 0.091 (4) | −0.006 (2) | −0.035 (3) | −0.007 (2) |
C15 | 0.069 (3) | 0.051 (2) | 0.064 (3) | −0.001 (2) | −0.014 (2) | −0.005 (2) |
C16 | 0.054 (2) | 0.043 (2) | 0.039 (2) | −0.0023 (17) | 0.0025 (17) | −0.0091 (16) |
C17 | 0.054 (2) | 0.046 (2) | 0.044 (2) | −0.0038 (17) | 0.0003 (17) | −0.0097 (16) |
C18 | 0.049 (2) | 0.080 (3) | 0.037 (2) | 0.002 (2) | 0.0001 (17) | −0.0051 (19) |
C19 | 0.049 (2) | 0.055 (2) | 0.0360 (18) | −0.0095 (18) | 0.0059 (16) | −0.0119 (16) |
C20 | 0.062 (3) | 0.093 (3) | 0.039 (2) | 0.004 (2) | 0.0091 (19) | −0.002 (2) |
C21 | 0.071 (3) | 0.113 (4) | 0.042 (2) | −0.013 (3) | 0.014 (2) | −0.011 (3) |
C22 | 0.061 (3) | 0.107 (4) | 0.059 (3) | −0.018 (3) | 0.027 (2) | −0.033 (3) |
C23 | 0.056 (3) | 0.084 (3) | 0.075 (3) | 0.003 (2) | 0.018 (2) | −0.018 (3) |
C24 | 0.054 (3) | 0.056 (2) | 0.054 (2) | −0.004 (2) | 0.0092 (19) | −0.0086 (19) |
C25 | 0.052 (2) | 0.048 (2) | 0.055 (2) | 0.0025 (18) | −0.0100 (19) | −0.0080 (18) |
C26 | 0.069 (3) | 0.084 (3) | 0.052 (3) | 0.010 (3) | 0.005 (2) | −0.004 (2) |
C27 | 0.096 (4) | 0.090 (4) | 0.056 (3) | 0.022 (3) | −0.024 (3) | −0.004 (3) |
C28 | 0.057 (3) | 0.089 (4) | 0.092 (4) | 0.008 (3) | −0.025 (3) | −0.007 (3) |
C29 | 0.060 (3) | 0.114 (5) | 0.089 (4) | −0.012 (3) | −0.003 (3) | 0.018 (3) |
C30 | 0.059 (3) | 0.087 (3) | 0.067 (3) | −0.006 (3) | −0.003 (2) | 0.009 (3) |
C31 | 0.049 (2) | 0.060 (3) | 0.065 (3) | −0.011 (2) | −0.002 (2) | −0.008 (2) |
Cr1—O2 | 1.945 (3) | C12—H12 | 0.9300 |
Cr1—O4 | 1.955 (3) | C13—C14 | 1.361 (7) |
Cr1—O3 | 1.956 (2) | C13—H13 | 0.9300 |
Cr1—O5i | 1.958 (2) | C14—C15 | 1.374 (6) |
Cr1—O1 | 1.963 (2) | C14—H14 | 0.9300 |
Cr1—O5 | 1.967 (2) | C15—H15 | 0.9300 |
Cr1—Cr1i | 3.0216 (13) | C16—C18 | 1.410 (5) |
O1—C1 | 1.272 (4) | C16—C19 | 1.496 (5) |
O1—O2 | 2.755 (3) | C17—C18 | 1.384 (5) |
O2—C2 | 1.271 (4) | C17—C25 | 1.492 (5) |
O3—C16 | 1.263 (4) | C18—H18 | 0.9300 |
O3—O4 | 2.762 (3) | C19—C24 | 1.365 (5) |
O4—C17 | 1.265 (4) | C19—C20 | 1.386 (5) |
O5—C31 | 1.420 (4) | C20—C21 | 1.372 (6) |
O5—O5i | 2.505 (5) | C20—H20 | 0.9300 |
C1—C3 | 1.399 (5) | C21—C22 | 1.360 (7) |
C1—C4 | 1.496 (5) | C21—H21 | 0.9300 |
C2—C3 | 1.384 (5) | C22—C23 | 1.370 (7) |
C2—C10 | 1.493 (5) | C22—H22 | 0.9300 |
C3—H3 | 0.9300 | C23—C24 | 1.371 (5) |
C4—C5 | 1.366 (6) | C23—H23 | 0.9300 |
C4—C9 | 1.375 (6) | C24—H24 | 0.9300 |
C5—C6 | 1.379 (6) | C25—C26 | 1.372 (6) |
C5—H5 | 0.9300 | C25—C30 | 1.370 (6) |
C6—C7 | 1.359 (7) | C26—C27 | 1.380 (6) |
C6—H6 | 0.9300 | C26—H26 | 0.9300 |
C7—C8 | 1.347 (7) | C27—C28 | 1.362 (7) |
C7—H7 | 0.9300 | C27—H27 | 0.9300 |
C8—C9 | 1.395 (6) | C28—C29 | 1.343 (7) |
C8—H8 | 0.9300 | C28—H28 | 0.9300 |
C9—H9 | 0.9300 | C29—C30 | 1.373 (6) |
C10—C11 | 1.363 (6) | C29—H29 | 0.9300 |
C10—C15 | 1.397 (6) | C30—H30 | 0.9300 |
C11—C12 | 1.367 (6) | C31—H31A | 0.9600 |
C11—H11 | 0.9300 | C31—H31B | 0.9600 |
C12—C13 | 1.377 (7) | C31—H31C | 0.9600 |
O2—Cr1—O4 | 91.08 (11) | C10—C11—C12 | 120.7 (4) |
O2—Cr1—O3 | 87.01 (11) | C10—C11—H11 | 119.6 |
O4—Cr1—O3 | 89.86 (10) | C12—C11—H11 | 119.6 |
O2—Cr1—O5i | 173.17 (11) | C11—C12—C13 | 120.0 (5) |
O4—Cr1—O5i | 95.63 (11) | C11—C12—H12 | 120.0 |
O3—Cr1—O5i | 91.70 (10) | C13—C12—H12 | 120.0 |
O2—Cr1—O1 | 89.67 (10) | C14—C13—C12 | 120.1 (5) |
O4—Cr1—O1 | 85.04 (10) | C14—C13—H13 | 120.0 |
O3—Cr1—O1 | 173.86 (10) | C12—C13—H13 | 120.0 |
O5i—Cr1—O1 | 92.19 (10) | C13—C14—C15 | 120.2 (4) |
O2—Cr1—O5 | 93.97 (11) | C13—C14—H14 | 119.9 |
O4—Cr1—O5 | 174.94 (11) | C15—C14—H14 | 119.9 |
O3—Cr1—O5 | 90.61 (10) | C14—C15—C10 | 119.7 (5) |
O5i—Cr1—O5 | 79.32 (11) | C14—C15—H15 | 120.1 |
O1—Cr1—O5 | 94.77 (10) | C10—C15—H15 | 120.1 |
O2—Cr1—Cr1i | 133.51 (9) | O3—C16—C18 | 124.7 (3) |
O4—Cr1—Cr1i | 135.39 (9) | O3—C16—C19 | 115.5 (3) |
O3—Cr1—Cr1i | 91.50 (7) | C18—C16—C19 | 119.7 (3) |
O5i—Cr1—Cr1i | 39.77 (7) | O4—C17—C18 | 124.6 (4) |
O1—Cr1—Cr1i | 94.53 (7) | O4—C17—C25 | 115.9 (3) |
O5—Cr1—Cr1i | 39.55 (7) | C18—C17—C25 | 119.4 (3) |
C1—O1—Cr1 | 124.6 (2) | C17—C18—C16 | 124.0 (4) |
C1—O1—O2 | 82.7 (2) | C17—C18—H18 | 118.0 |
C2—O2—Cr1 | 126.9 (3) | C16—C18—H18 | 118.0 |
C2—O2—O1 | 83.9 (2) | C24—C19—C20 | 118.5 (4) |
C16—O3—Cr1 | 126.2 (2) | C24—C19—C16 | 119.4 (3) |
C16—O3—O4 | 83.0 (2) | C20—C19—C16 | 122.1 (4) |
Cr1—O3—O4 | 45.05 (7) | C21—C20—C19 | 120.5 (4) |
C17—O4—Cr1 | 126.4 (3) | C21—C20—H20 | 119.7 |
C17—O4—O3 | 83.6 (2) | C19—C20—H20 | 119.7 |
Cr1—O4—O3 | 45.09 (7) | C22—C21—C20 | 120.3 (4) |
C31—O5—Cr1i | 122.1 (2) | C22—C21—H21 | 119.8 |
C31—O5—Cr1 | 123.2 (2) | C20—C21—H21 | 119.8 |
Cr1i—O5—Cr1 | 100.68 (11) | C21—C22—C23 | 119.5 (4) |
C31—O5—O5i | 147.7 (3) | C21—C22—H22 | 120.2 |
Cr1i—O5—O5i | 50.49 (8) | C23—C22—H22 | 120.2 |
Cr1—O5—O5i | 50.18 (8) | C22—C23—C24 | 120.4 (4) |
O1—C1—C3 | 125.1 (3) | C22—C23—H23 | 119.8 |
O1—C1—C4 | 115.7 (3) | C24—C23—H23 | 119.8 |
C3—C1—C4 | 119.2 (3) | C19—C24—C23 | 120.8 (4) |
O2—C2—C3 | 124.0 (4) | C19—C24—H24 | 119.6 |
O2—C2—C10 | 114.4 (3) | C23—C24—H24 | 119.6 |
C3—C2—C10 | 121.5 (3) | C26—C25—C30 | 117.5 (4) |
C2—C3—C1 | 124.0 (3) | C26—C25—C17 | 123.2 (4) |
C2—C3—H3 | 118.0 | C30—C25—C17 | 119.3 (4) |
C1—C3—H3 | 118.0 | C25—C26—C27 | 121.8 (5) |
C5—C4—C9 | 118.7 (4) | C25—C26—H26 | 119.1 |
C5—C4—C1 | 119.1 (4) | C27—C26—H26 | 119.1 |
C9—C4—C1 | 122.2 (4) | C28—C27—C26 | 118.7 (5) |
C4—C5—C6 | 120.7 (5) | C28—C27—H27 | 120.6 |
C4—C5—H5 | 119.7 | C26—C27—H27 | 120.6 |
C6—C5—H5 | 119.7 | C29—C28—C27 | 120.5 (5) |
C7—C6—C5 | 120.1 (5) | C29—C28—H28 | 119.7 |
C7—C6—H6 | 119.9 | C27—C28—H28 | 119.7 |
C5—C6—H6 | 119.9 | C28—C29—C30 | 120.6 (5) |
C8—C7—C6 | 120.3 (5) | C28—C29—H29 | 119.7 |
C8—C7—H7 | 119.8 | C30—C29—H29 | 119.7 |
C6—C7—H7 | 119.8 | C29—C30—C25 | 120.8 (5) |
C7—C8—C9 | 119.9 (5) | C29—C30—H30 | 119.6 |
C7—C8—H8 | 120.0 | C25—C30—H30 | 119.6 |
C9—C8—H8 | 120.0 | O5—C31—H31A | 109.5 |
C4—C9—C8 | 120.2 (5) | O5—C31—H31B | 109.5 |
C4—C9—H9 | 119.9 | H31A—C31—H31B | 109.5 |
C8—C9—H9 | 119.9 | O5—C31—H31C | 109.5 |
C11—C10—C15 | 119.2 (4) | H31A—C31—H31C | 109.5 |
C11—C10—C2 | 118.8 (4) | H31B—C31—H31C | 109.5 |
C15—C10—C2 | 121.9 (4) | ||
O2—Cr1—O1—C1 | −24.3 (3) | C10—C2—C3—C1 | 174.9 (4) |
O4—Cr1—O1—C1 | 66.8 (3) | O1—C1—C3—C2 | 3.4 (6) |
O5i—Cr1—O1—C1 | 162.2 (3) | C4—C1—C3—C2 | −177.7 (4) |
O5—Cr1—O1—C1 | −118.3 (3) | O1—C1—C4—C5 | 34.5 (5) |
Cr1i—Cr1—O1—C1 | −158.0 (3) | C3—C1—C4—C5 | −144.5 (4) |
O4—Cr1—O1—O2 | 91.12 (11) | O1—C1—C4—C9 | −145.5 (4) |
O5i—Cr1—O1—O2 | −173.42 (11) | C3—C1—C4—C9 | 35.5 (6) |
O5—Cr1—O1—O2 | −93.96 (11) | C9—C4—C5—C6 | −0.5 (7) |
Cr1i—Cr1—O1—O2 | −133.65 (9) | C1—C4—C5—C6 | 179.5 (4) |
O4—Cr1—O2—C2 | −62.9 (3) | C4—C5—C6—C7 | 1.0 (8) |
O3—Cr1—O2—C2 | −152.7 (3) | C5—C6—C7—C8 | 0.1 (8) |
O1—Cr1—O2—C2 | 22.1 (3) | C6—C7—C8—C9 | −1.7 (8) |
O5—Cr1—O2—C2 | 116.9 (3) | C5—C4—C9—C8 | −1.1 (7) |
Cr1i—Cr1—O2—C2 | 118.1 (3) | C1—C4—C9—C8 | 178.9 (4) |
O4—Cr1—O2—O1 | −85.03 (10) | C7—C8—C9—C4 | 2.2 (8) |
O3—Cr1—O2—O1 | −174.83 (10) | O2—C2—C10—C11 | −26.4 (5) |
O5—Cr1—O2—O1 | 94.76 (10) | C3—C2—C10—C11 | 152.3 (4) |
Cr1i—Cr1—O2—O1 | 95.94 (11) | O2—C2—C10—C15 | 151.7 (4) |
C1—O1—O2—C2 | −2.4 (3) | C3—C2—C10—C15 | −29.6 (6) |
Cr1—O1—O2—C2 | −162.4 (2) | C15—C10—C11—C12 | 1.0 (7) |
C1—O1—O2—Cr1 | 160.0 (2) | C2—C10—C11—C12 | 179.2 (5) |
O2—Cr1—O3—C16 | 71.7 (3) | C10—C11—C12—C13 | −2.1 (9) |
O4—Cr1—O3—C16 | −19.4 (3) | C11—C12—C13—C14 | 2.0 (9) |
O5i—Cr1—O3—C16 | −115.0 (3) | C12—C13—C14—C15 | −0.9 (8) |
O5—Cr1—O3—C16 | 165.7 (3) | C13—C14—C15—C10 | −0.2 (7) |
Cr1i—Cr1—O3—C16 | −154.8 (3) | C11—C10—C15—C14 | 0.1 (6) |
O2—Cr1—O3—O4 | 91.09 (11) | C2—C10—C15—C14 | −178.0 (4) |
O5i—Cr1—O3—O4 | −95.63 (11) | Cr1—O3—C16—C18 | 10.6 (5) |
O5—Cr1—O3—O4 | −174.96 (11) | O4—O3—C16—C18 | −3.1 (4) |
Cr1i—Cr1—O3—O4 | −135.41 (9) | Cr1—O3—C16—C19 | −172.2 (2) |
O2—Cr1—O4—C17 | −65.7 (3) | O4—O3—C16—C19 | 174.1 (3) |
O3—Cr1—O4—C17 | 21.3 (3) | Cr1—O4—C17—C18 | −14.4 (6) |
O5i—Cr1—O4—C17 | 113.0 (3) | O3—O4—C17—C18 | 0.6 (4) |
O1—Cr1—O4—C17 | −155.2 (3) | Cr1—O4—C17—C25 | 168.6 (2) |
Cr1i—Cr1—O4—C17 | 113.3 (3) | O3—O4—C17—C25 | −176.4 (3) |
O2—Cr1—O4—O3 | −87.01 (10) | O4—C17—C18—C16 | −2.9 (7) |
O5i—Cr1—O4—O3 | 91.70 (10) | C25—C17—C18—C16 | 174.0 (4) |
O1—Cr1—O4—O3 | −176.59 (11) | O3—C16—C18—C17 | 4.9 (7) |
Cr1i—Cr1—O4—O3 | 91.99 (11) | C19—C16—C18—C17 | −172.2 (4) |
C16—O3—O4—C17 | 1.5 (3) | O3—C16—C19—C24 | −16.6 (5) |
Cr1—O3—O4—C17 | −162.9 (3) | C18—C16—C19—C24 | 160.8 (4) |
C16—O3—O4—Cr1 | 164.4 (2) | O3—C16—C19—C20 | 163.7 (4) |
O2—Cr1—O5—C31 | 38.4 (3) | C18—C16—C19—C20 | −19.0 (6) |
O3—Cr1—O5—C31 | −48.7 (3) | C24—C19—C20—C21 | −1.8 (7) |
O5i—Cr1—O5—C31 | −140.3 (3) | C16—C19—C20—C21 | 177.9 (4) |
O1—Cr1—O5—C31 | 128.4 (3) | C19—C20—C21—C22 | 0.2 (8) |
Cr1i—Cr1—O5—C31 | −140.3 (3) | C20—C21—C22—C23 | 0.1 (8) |
O2—Cr1—O5—Cr1i | 178.66 (11) | C21—C22—C23—C24 | 1.2 (8) |
O3—Cr1—O5—Cr1i | 91.62 (11) | C20—C19—C24—C23 | 3.1 (6) |
O5i—Cr1—O5—Cr1i | 0.0 | C16—C19—C24—C23 | −176.6 (4) |
O1—Cr1—O5—Cr1i | −91.33 (11) | C22—C23—C24—C19 | −2.8 (7) |
O2—Cr1—O5—O5i | 178.66 (11) | O4—C17—C25—C26 | −163.0 (4) |
O3—Cr1—O5—O5i | 91.62 (11) | C18—C17—C25—C26 | 19.8 (6) |
O1—Cr1—O5—O5i | −91.33 (11) | O4—C17—C25—C30 | 17.3 (6) |
Cr1i—Cr1—O5—O5i | 0.0 | C18—C17—C25—C30 | −159.8 (4) |
Cr1—O1—C1—C3 | 16.7 (5) | C30—C25—C26—C27 | 1.5 (7) |
O2—O1—C1—C3 | −0.4 (4) | C17—C25—C26—C27 | −178.1 (4) |
Cr1—O1—C1—C4 | −162.3 (2) | C25—C26—C27—C28 | −0.6 (8) |
O2—O1—C1—C4 | −179.3 (3) | C26—C27—C28—C29 | 0.1 (9) |
Cr1—O2—C2—C3 | −11.3 (5) | C27—C28—C29—C30 | −0.5 (9) |
O1—O2—C2—C3 | 4.4 (4) | C28—C29—C30—C25 | 1.5 (9) |
Cr1—O2—C2—C10 | 167.3 (2) | C26—C25—C30—C29 | −1.9 (7) |
O1—O2—C2—C10 | −177.0 (3) | C17—C25—C30—C29 | 177.7 (5) |
O2—C2—C3—C1 | −6.6 (6) |
Symmetry code: (i) −x, −y+1, −z+1. |