Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680700503X/tk2128sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680700503X/tk2128Isup2.hkl |
CCDC reference: 632679
Data collection: SMART (Bruker, 2003); cell refinement: SMART; data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2001); software used to prepare material for publication: SHELXTL.
[Cr(C5H7O2)(C2O4)(C12H8N2)]·3H2O | F(000) = 980 |
Mr = 473.38 | Dx = 1.496 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6759 reflections |
a = 11.7433 (6) Å | θ = 2.3–29.8° |
b = 10.7450 (6) Å | µ = 0.60 mm−1 |
c = 16.6607 (9) Å | T = 273 K |
β = 90.039 (1)° | Block, purple |
V = 2102.3 (2) Å3 | 0.32 × 0.28 × 0.16 mm |
Z = 4 |
Bruker SMART APEXII CCD area-detector diffractometer | 4300 independent reflections |
Radiation source: fine-focus sealed tube | 3849 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.014 |
ψ and ω scans | θmax = 26.5°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2003) | h = −14→14 |
Tmin = 0.832, Tmax = 0.910 | k = −12→13 |
12350 measured reflections | l = −15→20 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H atoms treated by a mixture of independent and constrained refinement |
R[F2 > 2σ(F2)] = 0.029 | w = 1/[σ2(Fo2) + (0.0535P)2 + 0.571P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.090 | (Δ/σ)max < 0.001 |
S = 1.05 | Δρmax = 0.31 e Å−3 |
4300 reflections | Δρmin = −0.36 e Å−3 |
306 parameters |
Experimental. FT–IR (cm-1): 3493 (s), 1707(versus), 1687 (versus), 1568 (s), 1530 (s), 1431 (m), 1376 (versus), 1290 (w), 1237 (m), 1036 (w), 940 (w), 877 (w), 858 (m), 799 (m), 742 (w), 726 (m), 692(w), 610(w). |
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 | ||
Cr1 | 0.710171 (19) | 0.16779 (2) | 0.028538 (13) | 0.02966 (9) | |
N1 | 0.72987 (11) | 0.35925 (13) | 0.02362 (7) | 0.0327 (3) | |
N2 | 0.55327 (11) | 0.22384 (12) | 0.07250 (7) | 0.0320 (3) | |
O1 | 0.77148 (10) | 0.17161 (10) | 0.13828 (6) | 0.0349 (2) | |
O2 | 0.68067 (10) | −0.00605 (10) | 0.05506 (7) | 0.0385 (3) | |
O3 | 0.86172 (10) | 0.13851 (12) | −0.01257 (7) | 0.0425 (3) | |
O4 | 0.64559 (10) | 0.15497 (11) | −0.07823 (7) | 0.0387 (3) | |
O5 | 0.69464 (13) | −0.14048 (12) | 0.15634 (9) | 0.0539 (3) | |
O6 | 0.78796 (11) | 0.05180 (13) | 0.24685 (7) | 0.0509 (3) | |
O1W | 0.84854 (17) | 0.7033 (2) | 0.25222 (11) | 0.0775 (5) | |
O2W | 0.99287 (16) | 0.0730 (2) | 0.33775 (12) | 0.0736 (5) | |
O3W | 0.0077 (3) | 0.8154 (3) | 0.35619 (19) | 0.1110 (9) | |
C1 | 0.81727 (14) | 0.42442 (17) | −0.00370 (10) | 0.0410 (4) | |
H1 | 0.8767 | 0.3828 | −0.0290 | 0.049* | |
C2 | 0.82320 (15) | 0.55380 (18) | 0.00426 (11) | 0.0466 (4) | |
H2 | 0.8854 | 0.5971 | −0.0160 | 0.056* | |
C3 | 0.73723 (16) | 0.61638 (17) | 0.04192 (11) | 0.0450 (4) | |
H3 | 0.7412 | 0.7023 | 0.0482 | 0.054* | |
C4 | 0.64277 (14) | 0.54997 (15) | 0.07110 (9) | 0.0365 (3) | |
C5 | 0.54629 (16) | 0.60724 (16) | 0.10908 (11) | 0.0435 (4) | |
H5 | 0.5457 | 0.6929 | 0.1172 | 0.052* | |
C6 | 0.45644 (15) | 0.53840 (16) | 0.13316 (10) | 0.0416 (4) | |
H6 | 0.3949 | 0.5776 | 0.1575 | 0.050* | |
C7 | 0.45390 (13) | 0.40641 (15) | 0.12204 (9) | 0.0342 (3) | |
C8 | 0.36268 (14) | 0.32947 (17) | 0.14460 (11) | 0.0421 (4) | |
H8 | 0.2994 | 0.3632 | 0.1701 | 0.050* | |
C9 | 0.36739 (15) | 0.20448 (18) | 0.12888 (12) | 0.0460 (4) | |
H9 | 0.3063 | 0.1533 | 0.1421 | 0.055* | |
C10 | 0.46452 (14) | 0.15434 (16) | 0.09284 (11) | 0.0394 (4) | |
H10 | 0.4670 | 0.0693 | 0.0828 | 0.047* | |
C11 | 0.54762 (12) | 0.34868 (14) | 0.08574 (9) | 0.0299 (3) | |
C12 | 0.64251 (13) | 0.42139 (14) | 0.06005 (8) | 0.0310 (3) | |
C13 | 0.76067 (12) | 0.06889 (15) | 0.17765 (9) | 0.0337 (3) | |
C14 | 0.70737 (13) | −0.03782 (15) | 0.12717 (10) | 0.0356 (3) | |
C15 | 0.89043 (15) | 0.12013 (17) | −0.08553 (11) | 0.0428 (4) | |
C16 | 0.81528 (17) | 0.1183 (2) | −0.14921 (11) | 0.0541 (5) | |
H16 | 0.8454 | 0.1044 | −0.2000 | 0.065* | |
C17 | 0.69928 (15) | 0.13533 (15) | −0.14367 (9) | 0.0388 (4) | |
C18 | 0.62718 (19) | 0.1311 (2) | −0.21789 (11) | 0.0575 (5) | |
H18A | 0.5483 | 0.1368 | −0.2033 | 0.086* | |
H18B | 0.6404 | 0.0543 | −0.2457 | 0.086* | |
H18C | 0.6467 | 0.1997 | −0.2522 | 0.086* | |
C19 | 1.01503 (18) | 0.0991 (3) | −0.09899 (15) | 0.0710 (7) | |
H19A | 1.0574 | 0.1675 | −0.0769 | 0.106* | |
H19B | 1.0297 | 0.0931 | −0.1555 | 0.106* | |
H19C | 1.0379 | 0.0233 | −0.0731 | 0.106* | |
H2A | 0.935 (3) | 0.074 (3) | 0.307 (2) | 0.102 (11)* | |
H2B | 1.003 (2) | −0.005 (2) | 0.3361 (14) | 0.057 (8)* | |
H1A | 0.806 (3) | 0.749 (3) | 0.2248 (18) | 0.100 (11)* | |
H1B | 0.893 (3) | 0.665 (3) | 0.224 (2) | 0.100 (11)* | |
H3A | −0.036 (3) | 0.788 (4) | 0.326 (2) | 0.115 (14)* | |
H3B | 0.063 (3) | 0.789 (3) | 0.347 (2) | 0.097 (12)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cr1 | 0.02878 (14) | 0.03358 (15) | 0.02661 (15) | 0.00209 (9) | 0.00107 (10) | −0.00291 (9) |
N1 | 0.0312 (6) | 0.0371 (7) | 0.0297 (7) | 0.0003 (5) | 0.0018 (5) | 0.0018 (5) |
N2 | 0.0315 (6) | 0.0346 (7) | 0.0298 (6) | 0.0000 (5) | 0.0018 (5) | −0.0024 (5) |
O1 | 0.0397 (6) | 0.0347 (6) | 0.0303 (6) | −0.0045 (4) | −0.0027 (5) | −0.0014 (4) |
O2 | 0.0417 (6) | 0.0342 (6) | 0.0395 (6) | 0.0002 (5) | −0.0030 (5) | −0.0067 (5) |
O3 | 0.0321 (6) | 0.0549 (7) | 0.0404 (6) | 0.0087 (5) | 0.0028 (5) | −0.0002 (5) |
O4 | 0.0369 (6) | 0.0503 (7) | 0.0289 (6) | 0.0034 (5) | −0.0017 (5) | −0.0036 (5) |
O5 | 0.0643 (8) | 0.0361 (7) | 0.0612 (8) | −0.0060 (6) | −0.0044 (7) | 0.0065 (6) |
O6 | 0.0577 (8) | 0.0599 (8) | 0.0351 (6) | −0.0091 (6) | −0.0073 (5) | 0.0084 (6) |
O1W | 0.0672 (11) | 0.1020 (14) | 0.0635 (11) | 0.0267 (10) | 0.0137 (9) | 0.0163 (10) |
O2W | 0.0560 (10) | 0.0914 (15) | 0.0735 (11) | −0.0109 (9) | −0.0077 (8) | 0.0064 (10) |
O3W | 0.0982 (18) | 0.1039 (18) | 0.131 (2) | 0.0500 (15) | −0.0416 (17) | −0.0390 (15) |
C1 | 0.0350 (8) | 0.0469 (9) | 0.0412 (9) | −0.0022 (7) | 0.0042 (7) | 0.0033 (7) |
C2 | 0.0434 (9) | 0.0473 (10) | 0.0491 (10) | −0.0124 (8) | 0.0029 (8) | 0.0056 (8) |
C3 | 0.0519 (10) | 0.0373 (9) | 0.0459 (10) | −0.0082 (8) | −0.0038 (8) | 0.0018 (7) |
C4 | 0.0412 (8) | 0.0356 (8) | 0.0328 (8) | −0.0004 (7) | −0.0042 (6) | −0.0002 (6) |
C5 | 0.0519 (10) | 0.0349 (8) | 0.0436 (9) | 0.0060 (7) | −0.0005 (8) | −0.0047 (7) |
C6 | 0.0433 (9) | 0.0421 (9) | 0.0396 (9) | 0.0120 (7) | 0.0022 (7) | −0.0058 (7) |
C7 | 0.0334 (7) | 0.0413 (8) | 0.0279 (7) | 0.0046 (6) | 0.0004 (6) | −0.0012 (6) |
C8 | 0.0337 (8) | 0.0524 (10) | 0.0401 (9) | 0.0059 (7) | 0.0080 (7) | −0.0006 (7) |
C9 | 0.0351 (8) | 0.0504 (10) | 0.0526 (11) | −0.0039 (7) | 0.0106 (8) | 0.0000 (8) |
C10 | 0.0361 (8) | 0.0382 (9) | 0.0440 (9) | −0.0049 (6) | 0.0062 (7) | −0.0031 (7) |
C11 | 0.0309 (7) | 0.0343 (8) | 0.0246 (7) | 0.0024 (6) | −0.0010 (6) | −0.0009 (5) |
C12 | 0.0326 (7) | 0.0353 (8) | 0.0250 (7) | 0.0024 (6) | −0.0022 (6) | 0.0002 (6) |
C13 | 0.0291 (7) | 0.0382 (8) | 0.0337 (8) | 0.0006 (6) | 0.0032 (6) | −0.0001 (6) |
C14 | 0.0304 (7) | 0.0339 (8) | 0.0424 (9) | 0.0024 (6) | 0.0017 (6) | −0.0018 (6) |
C15 | 0.0404 (9) | 0.0424 (9) | 0.0457 (10) | 0.0079 (7) | 0.0139 (7) | 0.0055 (7) |
C16 | 0.0559 (11) | 0.0721 (13) | 0.0343 (9) | 0.0099 (10) | 0.0134 (8) | −0.0024 (9) |
C17 | 0.0515 (10) | 0.0348 (8) | 0.0302 (8) | −0.0006 (7) | 0.0012 (7) | −0.0013 (6) |
C18 | 0.0727 (14) | 0.0687 (13) | 0.0310 (9) | −0.0030 (11) | −0.0064 (9) | −0.0050 (9) |
C19 | 0.0449 (11) | 0.0954 (18) | 0.0727 (15) | 0.0227 (11) | 0.0238 (10) | 0.0183 (13) |
Cr1—O3 | 1.9331 (11) | C3—H3 | 0.9300 |
Cr1—O4 | 1.9382 (11) | C4—C12 | 1.394 (2) |
Cr1—O2 | 1.9506 (12) | C4—C5 | 1.437 (2) |
Cr1—O1 | 1.9651 (11) | C5—C6 | 1.350 (3) |
Cr1—N1 | 2.0718 (14) | C5—H5 | 0.9300 |
Cr1—N2 | 2.0726 (12) | C6—C7 | 1.431 (2) |
N1—C1 | 1.323 (2) | C6—H6 | 0.9300 |
N1—C12 | 1.3666 (19) | C7—C11 | 1.401 (2) |
N2—C10 | 1.326 (2) | C7—C8 | 1.405 (2) |
N2—C11 | 1.3611 (19) | C8—C9 | 1.369 (3) |
O1—C13 | 1.2902 (19) | C8—H8 | 0.9300 |
O2—C14 | 1.288 (2) | C9—C10 | 1.397 (2) |
O3—C15 | 1.277 (2) | C9—H9 | 0.9300 |
O4—C17 | 1.277 (2) | C10—H10 | 0.9300 |
O5—C14 | 1.215 (2) | C11—C12 | 1.427 (2) |
O6—C13 | 1.2104 (19) | C13—C14 | 1.553 (2) |
O1W—H1A | 0.84 (3) | C15—C16 | 1.380 (3) |
O1W—H1B | 0.81 (3) | C15—C19 | 1.498 (2) |
O2W—H2A | 0.85 (4) | C16—C17 | 1.378 (3) |
O2W—H2B | 0.85 (3) | C16—H16 | 0.9300 |
O3W—H3A | 0.78 (4) | C17—C18 | 1.499 (2) |
O3W—H3B | 0.73 (3) | C18—H18A | 0.9600 |
C1—C2 | 1.398 (3) | C18—H18B | 0.9600 |
C1—H1 | 0.9300 | C18—H18C | 0.9600 |
C2—C3 | 1.366 (3) | C19—H19A | 0.9600 |
C2—H2 | 0.9300 | C19—H19B | 0.9600 |
C3—C4 | 1.406 (2) | C19—H19C | 0.9600 |
O3—Cr1—O4 | 91.32 (5) | C11—C7—C8 | 117.02 (15) |
O3—Cr1—O2 | 95.05 (5) | C11—C7—C6 | 118.59 (15) |
O4—Cr1—O2 | 94.04 (5) | C8—C7—C6 | 124.38 (15) |
O3—Cr1—O1 | 89.78 (5) | C9—C8—C7 | 119.68 (15) |
O4—Cr1—O1 | 176.71 (5) | C9—C8—H8 | 120.2 |
O2—Cr1—O1 | 82.77 (4) | C7—C8—H8 | 120.2 |
O3—Cr1—N1 | 92.57 (5) | C8—C9—C10 | 119.56 (16) |
O4—Cr1—N1 | 94.47 (5) | C8—C9—H9 | 120.2 |
O2—Cr1—N1 | 168.44 (5) | C10—C9—H9 | 120.2 |
O1—Cr1—N1 | 88.58 (5) | N2—C10—C9 | 122.31 (16) |
O3—Cr1—N2 | 172.45 (5) | N2—C10—H10 | 118.8 |
O4—Cr1—N2 | 89.86 (5) | C9—C10—H10 | 118.8 |
O2—Cr1—N2 | 92.30 (5) | N2—C11—C7 | 123.01 (14) |
O1—Cr1—N2 | 89.45 (5) | N2—C11—C12 | 116.93 (13) |
N1—Cr1—N2 | 79.91 (5) | C7—C11—C12 | 120.06 (14) |
C1—N1—C12 | 118.48 (14) | N1—C12—C4 | 122.78 (14) |
C1—N1—Cr1 | 128.73 (12) | N1—C12—C11 | 116.89 (14) |
C12—N1—Cr1 | 112.56 (10) | C4—C12—C11 | 120.32 (14) |
C10—N2—C11 | 118.36 (13) | O6—C13—O1 | 126.01 (15) |
C10—N2—Cr1 | 128.73 (11) | O6—C13—C14 | 120.67 (15) |
C11—N2—Cr1 | 112.77 (10) | O1—C13—C14 | 113.33 (13) |
C13—O1—Cr1 | 114.77 (9) | O5—C14—O2 | 125.74 (16) |
C14—O2—Cr1 | 114.96 (10) | O5—C14—C13 | 120.23 (15) |
C15—O3—Cr1 | 127.31 (12) | O2—C14—C13 | 114.04 (13) |
C17—O4—Cr1 | 127.02 (11) | O3—C15—C16 | 124.41 (16) |
H1A—O1W—H1B | 111 (3) | O3—C15—C19 | 115.12 (18) |
H2A—O2W—H2B | 96 (3) | C16—C15—C19 | 120.48 (18) |
H3A—O3W—H3B | 108 (4) | C17—C16—C15 | 125.36 (16) |
N1—C1—C2 | 122.14 (16) | C17—C16—H16 | 117.3 |
N1—C1—H1 | 118.9 | C15—C16—H16 | 117.3 |
C2—C1—H1 | 118.9 | O4—C17—C16 | 124.59 (16) |
C3—C2—C1 | 119.75 (16) | O4—C17—C18 | 115.48 (16) |
C3—C2—H2 | 120.1 | C16—C17—C18 | 119.93 (16) |
C1—C2—H2 | 120.1 | C17—C18—H18A | 109.5 |
C2—C3—C4 | 119.50 (17) | C17—C18—H18B | 109.5 |
C2—C3—H3 | 120.2 | H18A—C18—H18B | 109.5 |
C4—C3—H3 | 120.2 | C17—C18—H18C | 109.5 |
C12—C4—C3 | 117.33 (15) | H18A—C18—H18C | 109.5 |
C12—C4—C5 | 118.76 (15) | H18B—C18—H18C | 109.5 |
C3—C4—C5 | 123.88 (16) | C15—C19—H19A | 109.5 |
C6—C5—C4 | 120.87 (16) | C15—C19—H19B | 109.5 |
C6—C5—H5 | 119.6 | H19A—C19—H19B | 109.5 |
C4—C5—H5 | 119.6 | C15—C19—H19C | 109.5 |
C5—C6—C7 | 121.40 (15) | H19A—C19—H19C | 109.5 |
C5—C6—H6 | 119.3 | H19B—C19—H19C | 109.5 |
C7—C6—H6 | 119.3 | ||
O3—Cr1—N1—C1 | 3.27 (15) | C5—C6—C7—C11 | 0.4 (2) |
O4—Cr1—N1—C1 | −88.25 (14) | C5—C6—C7—C8 | −179.08 (17) |
O2—Cr1—N1—C1 | 134.5 (2) | C11—C7—C8—C9 | −1.6 (2) |
O1—Cr1—N1—C1 | 92.99 (14) | C6—C7—C8—C9 | 177.90 (17) |
N2—Cr1—N1—C1 | −177.31 (15) | C7—C8—C9—C10 | 2.0 (3) |
O3—Cr1—N1—C12 | −171.04 (10) | C11—N2—C10—C9 | −1.5 (2) |
O4—Cr1—N1—C12 | 97.43 (10) | Cr1—N2—C10—C9 | 173.85 (13) |
O2—Cr1—N1—C12 | −39.8 (3) | C8—C9—C10—N2 | −0.4 (3) |
O1—Cr1—N1—C12 | −81.32 (10) | C10—N2—C11—C7 | 2.0 (2) |
N2—Cr1—N1—C12 | 8.37 (10) | Cr1—N2—C11—C7 | −174.11 (11) |
O4—Cr1—N2—C10 | 81.82 (14) | C10—N2—C11—C12 | −177.41 (14) |
O2—Cr1—N2—C10 | −12.21 (14) | Cr1—N2—C11—C12 | 6.49 (16) |
O1—Cr1—N2—C10 | −94.96 (14) | C8—C7—C11—N2 | −0.4 (2) |
N1—Cr1—N2—C10 | 176.39 (15) | C6—C7—C11—N2 | −179.95 (14) |
O4—Cr1—N2—C11 | −102.57 (10) | C8—C7—C11—C12 | 178.94 (14) |
O2—Cr1—N2—C11 | 163.39 (10) | C6—C7—C11—C12 | −0.6 (2) |
O1—Cr1—N2—C11 | 80.64 (10) | C1—N1—C12—C4 | −1.4 (2) |
N1—Cr1—N2—C11 | −8.01 (10) | Cr1—N1—C12—C4 | 173.58 (12) |
O3—Cr1—O1—C13 | −98.45 (11) | C1—N1—C12—C11 | 177.46 (14) |
O2—Cr1—O1—C13 | −3.32 (10) | Cr1—N1—C12—C11 | −7.58 (16) |
N1—Cr1—O1—C13 | 168.98 (11) | C3—C4—C12—N1 | 0.9 (2) |
N2—Cr1—O1—C13 | 89.06 (11) | C5—C4—C12—N1 | 179.14 (14) |
O3—Cr1—O2—C14 | 91.68 (11) | C3—C4—C12—C11 | −177.89 (14) |
O4—Cr1—O2—C14 | −176.63 (11) | C5—C4—C12—C11 | 0.3 (2) |
O1—Cr1—O2—C14 | 2.54 (11) | N2—C11—C12—N1 | 0.7 (2) |
N1—Cr1—O2—C14 | −39.4 (3) | C7—C11—C12—N1 | −178.67 (13) |
N2—Cr1—O2—C14 | −86.61 (11) | N2—C11—C12—C4 | 179.62 (14) |
O4—Cr1—O3—C15 | 0.26 (15) | C7—C11—C12—C4 | 0.2 (2) |
O2—Cr1—O3—C15 | 94.43 (15) | Cr1—O1—C13—O6 | −176.82 (13) |
O1—Cr1—O3—C15 | 177.16 (15) | Cr1—O1—C13—C14 | 3.35 (15) |
N1—Cr1—O3—C15 | −94.27 (15) | Cr1—O2—C14—O5 | 178.90 (14) |
O3—Cr1—O4—C17 | −0.64 (14) | Cr1—O2—C14—C13 | −1.45 (16) |
O2—Cr1—O4—C17 | −95.81 (14) | O6—C13—C14—O5 | −1.5 (2) |
N1—Cr1—O4—C17 | 92.04 (14) | O1—C13—C14—O5 | 178.39 (14) |
N2—Cr1—O4—C17 | 171.90 (14) | O6—C13—C14—O2 | 178.87 (14) |
C12—N1—C1—C2 | 0.6 (2) | O1—C13—C14—O2 | −1.29 (19) |
Cr1—N1—C1—C2 | −173.42 (13) | Cr1—O3—C15—C16 | 0.1 (3) |
N1—C1—C2—C3 | 0.6 (3) | Cr1—O3—C15—C19 | −179.59 (14) |
C1—C2—C3—C4 | −1.1 (3) | O3—C15—C16—C17 | −0.3 (3) |
C2—C3—C4—C12 | 0.3 (3) | C19—C15—C16—C17 | 179.4 (2) |
C2—C3—C4—C5 | −177.81 (16) | Cr1—O4—C17—C16 | 0.7 (3) |
C12—C4—C5—C6 | −0.5 (2) | Cr1—O4—C17—C18 | −179.43 (12) |
C3—C4—C5—C6 | 177.59 (17) | C15—C16—C17—O4 | −0.2 (3) |
C4—C5—C6—C7 | 0.2 (3) | C15—C16—C17—C18 | 180.0 (2) |
D—H···A | D—H | H···A | D···A | D—H···A |
C3—H3···O5i | 0.93 | 2.53 | 3.273 (2) | 137 |
O1W—H1B···O2Wii | 0.81 (3) | 1.96 (3) | 2.771 (3) | 176 (3) |
O2W—H2B···O3Wiii | 0.85 (3) | 1.96 (3) | 2.790 (4) | 167 (2) |
O3W—H3A···O1Wiv | 0.78 (4) | 2.04 (4) | 2.818 (4) | 175 (4) |
O3W—H3B···O1v | 0.73 (3) | 2.32 (3) | 3.019 (3) | 160 (4) |
O1W—H1A···O5i | 0.84 (3) | 2.10 (3) | 2.938 (2) | 178 (3) |
O2W—H2A···O6 | 0.85 (4) | 2.01 (4) | 2.851 (2) | 170 (3) |
Symmetry codes: (i) x, y+1, z; (ii) −x+2, y+1/2, −z+1/2; (iii) x+1, y−1, z; (iv) x−1, y, z; (v) −x+1, y+1/2, −z+1/2. |