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
Key indicators
- Single-crystal X-ray study
- T = 273 K
- Mean (C-C) = 0.003 Å
- R factor = 0.029
- wR factor = 0.090
- Data-to-parameter ratio = 14.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT245_ALERT_2_C U(iso) H2B Smaller than U(eq) O2W by ... 0.02 AngSq PLAT245_ALERT_2_C U(iso) H3B Smaller than U(eq) O3W by ... 0.01 AngSq PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C13 - C14 ... 1.55 Ang.
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 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
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. |
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