The molecular and crystal structures of a cadmium acetate coordination compound with 2-aminobenzoxazole were studied, and the Hirshfeld surfaces and fingerprint plots were generated to investigate various intermolecular interactions.
Supporting information
CCDC reference: 2290113
Key indicators
Structure: I
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.030
- wR factor = 0.078
- Data-to-parameter ratio = 15.0
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O3 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O4 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O5 Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O6 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Cd1 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C15 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C17 Check
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 2 Report
Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O4 . 9.0 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O5 . 9.5 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --O6 . 12.8 s.u.
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O1 . 104.4 Degree
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O2 . 104.5 Degree
PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 2.00 Info
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 27 Note
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 2.8 Low
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
12 ALERT level G = General information/check it is not something unexpected
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
13 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check
Data collection: CrysAlis PRO (Rigaku OD, 2020); cell refinement: CrysAlis PRO (Rigaku OD, 2020); data reduction: CrysAlis PRO (Rigaku OD, 2020); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Bis(2-aminobenzoxazole-
κN3)bis(acetato-
κ2O,
O')cadmium(II)
top
Crystal data top
[Cd(C2H3O2)2(C7H6N2O)2] | F(000) = 2000 |
Mr = 498.76 | Dx = 1.609 Mg m−3 |
Monoclinic, C2/c | Cu Kα radiation, λ = 1.54184 Å |
a = 25.0497 (3) Å | Cell parameters from 6254 reflections |
b = 9.8428 (1) Å | θ = 3.5–70.8° |
c = 16.7577 (2) Å | µ = 8.87 mm−1 |
β = 94.534 (1)° | T = 293 K |
V = 4118.83 (8) Å3 | Block, colourless |
Z = 8 | 0.17 × 0.14 × 0.12 mm |
Data collection top
Rigaku XtaLAB Synergy diffractometer with a HyPix3000 detector | 3971 independent reflections |
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source | 3434 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.030 |
Detector resolution: 10.0000 pixels mm-1 | θmax = 71.2°, θmin = 3.5° |
ω scans | h = −30→30 |
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2020) | k = −12→11 |
Tmin = 0.793, Tmax = 1.000 | l = −20→20 |
11316 measured reflections | |
Refinement top
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.030 | w = 1/[σ2(Fo2) + (0.0384P)2 + 0.4924P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.078 | (Δ/σ)max = 0.002 |
S = 1.05 | Δρmax = 0.26 e Å−3 |
3971 reflections | Δρmin = −0.59 e Å−3 |
265 parameters | Extinction correction: SHELXL2016 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.000082 (13) |
Primary atom site location: structure-invariant direct methods | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.62410 (2) | 0.36216 (2) | 0.51980 (2) | 0.05241 (10) | |
O1 | 0.73371 (8) | 0.0598 (2) | 0.64662 (14) | 0.0683 (6) | |
O2 | 0.47350 (9) | 0.2945 (3) | 0.63959 (16) | 0.0769 (7) | |
N1 | 0.67802 (9) | 0.2252 (2) | 0.60113 (14) | 0.0537 (6) | |
O6 | 0.59362 (9) | 0.3834 (3) | 0.38471 (16) | 0.0791 (7) | |
O4 | 0.68374 (9) | 0.5447 (2) | 0.52681 (17) | 0.0789 (7) | |
N3 | 0.54967 (9) | 0.2942 (3) | 0.57764 (16) | 0.0572 (6) | |
N2 | 0.72228 (10) | 0.0877 (3) | 0.51189 (17) | 0.0642 (7) | |
H2A | 0.707645 | 0.126500 | 0.469675 | 0.077* | |
H2B | 0.744585 | 0.022233 | 0.507514 | 0.077* | |
O3 | 0.60454 (10) | 0.5914 (3) | 0.5565 (2) | 0.0996 (10) | |
O5 | 0.66139 (11) | 0.2548 (3) | 0.40824 (15) | 0.0948 (9) | |
C15 | 0.65104 (13) | 0.6280 (3) | 0.5472 (2) | 0.0578 (7) | |
C1 | 0.71057 (11) | 0.1285 (3) | 0.5831 (2) | 0.0528 (7) | |
N4 | 0.50825 (10) | 0.5006 (3) | 0.6106 (2) | 0.0821 (9) | |
H4A | 0.532476 | 0.550805 | 0.591987 | 0.099* | |
H4B | 0.481505 | 0.537324 | 0.631454 | 0.099* | |
C17 | 0.62821 (12) | 0.3087 (3) | 0.36070 (19) | 0.0600 (7) | |
C7 | 0.67858 (11) | 0.2219 (3) | 0.68508 (18) | 0.0574 (7) | |
C9 | 0.53519 (12) | 0.1592 (3) | 0.5921 (2) | 0.0613 (8) | |
C2 | 0.71305 (13) | 0.1203 (4) | 0.7127 (2) | 0.0678 (9) | |
C8 | 0.51215 (13) | 0.3665 (3) | 0.6070 (2) | 0.0636 (8) | |
C14 | 0.48834 (14) | 0.1591 (4) | 0.6302 (2) | 0.0718 (9) | |
C16 | 0.66689 (16) | 0.7730 (3) | 0.5600 (2) | 0.0842 (11) | |
H16A | 0.704972 | 0.781517 | 0.558471 | 0.126* | |
H16B | 0.656663 | 0.802761 | 0.611189 | 0.126* | |
H16C | 0.649232 | 0.828000 | 0.518610 | 0.126* | |
C6 | 0.65278 (14) | 0.3000 (4) | 0.7383 (2) | 0.0777 (10) | |
H6 | 0.629353 | 0.369251 | 0.721214 | 0.093* | |
C10 | 0.55866 (14) | 0.0371 (4) | 0.5755 (3) | 0.0810 (11) | |
H10 | 0.590396 | 0.033844 | 0.550275 | 0.097* | |
C11 | 0.53352 (16) | −0.0804 (4) | 0.5975 (3) | 0.0931 (13) | |
H11 | 0.548254 | −0.164167 | 0.585847 | 0.112* | |
C13 | 0.46251 (17) | 0.0455 (5) | 0.6528 (3) | 0.0977 (13) | |
H13 | 0.430576 | 0.049423 | 0.677524 | 0.117* | |
C18 | 0.63098 (17) | 0.2827 (5) | 0.2729 (2) | 0.0957 (13) | |
H18A | 0.647214 | 0.195777 | 0.265397 | 0.144* | |
H18B | 0.652023 | 0.352341 | 0.250357 | 0.144* | |
H18C | 0.595468 | 0.283398 | 0.246754 | 0.144* | |
C3 | 0.72412 (17) | 0.0889 (6) | 0.7912 (3) | 0.1035 (15) | |
H3 | 0.747541 | 0.019434 | 0.807937 | 0.124* | |
C5 | 0.66360 (17) | 0.2699 (6) | 0.8190 (2) | 0.1001 (14) | |
H5 | 0.646981 | 0.320491 | 0.856801 | 0.120* | |
C12 | 0.48703 (18) | −0.0764 (5) | 0.6365 (3) | 0.1025 (15) | |
H12 | 0.471821 | −0.157333 | 0.652136 | 0.123* | |
C4 | 0.6980 (2) | 0.1678 (6) | 0.8445 (3) | 0.1133 (18) | |
H4 | 0.704006 | 0.151002 | 0.899045 | 0.136* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.04847 (14) | 0.04693 (14) | 0.06296 (15) | 0.00942 (8) | 0.01144 (9) | −0.00134 (9) |
O1 | 0.0585 (12) | 0.0626 (14) | 0.0837 (16) | 0.0146 (10) | 0.0057 (11) | 0.0158 (12) |
O2 | 0.0578 (13) | 0.0723 (16) | 0.1046 (19) | 0.0008 (11) | 0.0321 (12) | 0.0026 (14) |
N1 | 0.0502 (12) | 0.0513 (14) | 0.0604 (14) | 0.0101 (11) | 0.0094 (10) | 0.0017 (12) |
O6 | 0.0599 (13) | 0.0937 (18) | 0.0844 (17) | 0.0208 (12) | 0.0096 (12) | −0.0112 (14) |
O4 | 0.0608 (13) | 0.0584 (13) | 0.119 (2) | 0.0111 (11) | 0.0163 (12) | −0.0188 (14) |
N3 | 0.0455 (12) | 0.0487 (13) | 0.0788 (17) | 0.0061 (11) | 0.0131 (11) | 0.0024 (13) |
N2 | 0.0586 (14) | 0.0593 (15) | 0.0760 (18) | 0.0178 (13) | 0.0130 (12) | −0.0037 (14) |
O3 | 0.0752 (16) | 0.0610 (14) | 0.170 (3) | −0.0079 (13) | 0.0582 (17) | −0.0258 (17) |
O5 | 0.1068 (19) | 0.105 (2) | 0.0710 (16) | 0.0516 (17) | −0.0018 (14) | −0.0074 (15) |
C15 | 0.0681 (19) | 0.0468 (16) | 0.0608 (18) | 0.0067 (14) | 0.0200 (15) | 0.0019 (13) |
C1 | 0.0418 (14) | 0.0471 (15) | 0.0697 (19) | 0.0016 (12) | 0.0069 (13) | 0.0049 (14) |
N4 | 0.0599 (16) | 0.0578 (16) | 0.133 (3) | 0.0145 (13) | 0.0356 (16) | −0.0006 (18) |
C17 | 0.0547 (16) | 0.0640 (19) | 0.0621 (18) | 0.0020 (15) | 0.0092 (14) | 0.0002 (16) |
C7 | 0.0483 (15) | 0.0618 (18) | 0.0629 (18) | −0.0014 (14) | 0.0087 (13) | 0.0031 (16) |
C9 | 0.0523 (17) | 0.0525 (18) | 0.079 (2) | 0.0005 (13) | 0.0049 (15) | 0.0044 (16) |
C2 | 0.0567 (18) | 0.077 (2) | 0.070 (2) | 0.0027 (16) | 0.0054 (15) | 0.0133 (18) |
C8 | 0.0509 (17) | 0.062 (2) | 0.080 (2) | 0.0074 (14) | 0.0151 (15) | 0.0054 (16) |
C14 | 0.0602 (19) | 0.066 (2) | 0.090 (3) | 0.0000 (16) | 0.0145 (17) | 0.0017 (19) |
C16 | 0.095 (3) | 0.052 (2) | 0.111 (3) | −0.0050 (18) | 0.042 (2) | −0.005 (2) |
C6 | 0.071 (2) | 0.091 (3) | 0.072 (2) | 0.009 (2) | 0.0092 (17) | −0.007 (2) |
C10 | 0.062 (2) | 0.058 (2) | 0.122 (3) | 0.0036 (16) | 0.0091 (19) | −0.001 (2) |
C11 | 0.079 (3) | 0.055 (2) | 0.144 (4) | −0.0059 (19) | 0.005 (3) | 0.004 (2) |
C13 | 0.077 (2) | 0.092 (3) | 0.127 (4) | −0.021 (2) | 0.027 (2) | 0.011 (3) |
C18 | 0.105 (3) | 0.122 (4) | 0.061 (2) | −0.002 (3) | 0.016 (2) | −0.006 (2) |
C3 | 0.089 (3) | 0.132 (4) | 0.088 (3) | 0.018 (3) | 0.001 (2) | 0.037 (3) |
C5 | 0.092 (3) | 0.143 (4) | 0.067 (2) | 0.007 (3) | 0.013 (2) | −0.010 (3) |
C12 | 0.091 (3) | 0.068 (3) | 0.149 (5) | −0.020 (2) | 0.016 (3) | 0.016 (3) |
C4 | 0.094 (3) | 0.185 (6) | 0.062 (2) | 0.012 (3) | 0.008 (2) | 0.017 (3) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.282 (2) | C17—C18 | 1.501 (5) |
Cd1—O6 | 2.341 (3) | C7—C2 | 1.377 (4) |
Cd1—O4 | 2.333 (2) | C7—C6 | 1.377 (4) |
Cd1—N3 | 2.269 (2) | C9—C14 | 1.380 (5) |
Cd1—O3 | 2.399 (3) | C9—C10 | 1.376 (5) |
Cd1—O5 | 2.400 (2) | C2—C3 | 1.358 (5) |
Cd1—C15 | 2.732 (3) | C14—C13 | 1.360 (5) |
Cd1—C17 | 2.727 (3) | C16—H16A | 0.9600 |
O1—C1 | 1.353 (4) | C16—H16B | 0.9600 |
O1—C2 | 1.392 (4) | C16—H16C | 0.9600 |
O2—C8 | 1.349 (4) | C6—H6 | 0.9300 |
O2—C14 | 1.396 (4) | C6—C5 | 1.389 (5) |
N1—C1 | 1.304 (4) | C10—H10 | 0.9300 |
N1—C7 | 1.406 (4) | C10—C11 | 1.381 (5) |
O6—C17 | 1.228 (4) | C11—H11 | 0.9300 |
O4—C15 | 1.227 (4) | C11—C12 | 1.380 (6) |
N3—C9 | 1.404 (4) | C13—H13 | 0.9300 |
N3—C8 | 1.306 (4) | C13—C12 | 1.385 (6) |
N2—H2A | 0.8600 | C18—H18A | 0.9600 |
N2—H2B | 0.8600 | C18—H18B | 0.9600 |
N2—C1 | 1.314 (4) | C18—H18C | 0.9600 |
O3—C15 | 1.241 (4) | C3—H3 | 0.9300 |
O5—C17 | 1.226 (4) | C3—C4 | 1.386 (7) |
C15—C16 | 1.492 (4) | C5—H5 | 0.9300 |
N4—H4A | 0.8600 | C5—C4 | 1.369 (7) |
N4—H4B | 0.8600 | C12—H12 | 0.9300 |
N4—C8 | 1.325 (4) | C4—H4 | 0.9300 |
| | | |
N1—Cd1—O6 | 139.71 (8) | O6—C17—C18 | 120.8 (3) |
N1—Cd1—O4 | 94.49 (8) | O5—C17—Cd1 | 61.59 (18) |
N1—Cd1—O3 | 121.70 (11) | O5—C17—O6 | 120.4 (3) |
N1—Cd1—O5 | 87.52 (8) | O5—C17—C18 | 118.8 (3) |
N1—Cd1—C15 | 109.79 (9) | C18—C17—Cd1 | 178.6 (3) |
N1—Cd1—C17 | 113.80 (9) | C2—C7—N1 | 108.0 (3) |
O6—Cd1—O3 | 96.12 (10) | C6—C7—N1 | 131.9 (3) |
O6—Cd1—O5 | 53.35 (8) | C6—C7—C2 | 120.1 (3) |
O6—Cd1—C15 | 97.73 (9) | C14—C9—N3 | 108.8 (3) |
O6—Cd1—C17 | 26.66 (8) | C10—C9—N3 | 132.2 (3) |
O4—Cd1—O6 | 97.96 (10) | C10—C9—C14 | 119.1 (3) |
O4—Cd1—O3 | 53.57 (8) | C7—C2—O1 | 107.8 (3) |
O4—Cd1—O5 | 95.22 (10) | C3—C2—O1 | 127.8 (3) |
O4—Cd1—C15 | 26.57 (8) | C3—C2—C7 | 124.4 (4) |
O4—Cd1—C17 | 97.13 (10) | N3—C8—O2 | 115.3 (3) |
N3—Cd1—N1 | 92.19 (9) | N3—C8—N4 | 128.1 (3) |
N3—Cd1—O6 | 102.90 (9) | N4—C8—O2 | 116.5 (3) |
N3—Cd1—O4 | 138.59 (9) | C9—C14—O2 | 107.2 (3) |
N3—Cd1—O3 | 88.65 (9) | C13—C14—O2 | 128.1 (4) |
N3—Cd1—O5 | 125.90 (11) | C13—C14—C9 | 124.8 (4) |
N3—Cd1—C15 | 114.27 (9) | C15—C16—H16A | 109.5 |
N3—Cd1—C17 | 117.16 (9) | C15—C16—H16B | 109.5 |
O3—Cd1—O5 | 135.54 (11) | C15—C16—H16C | 109.5 |
O3—Cd1—C15 | 27.00 (9) | H16A—C16—H16B | 109.5 |
O3—Cd1—C17 | 117.15 (11) | H16A—C16—H16C | 109.5 |
O5—Cd1—C15 | 116.52 (11) | H16B—C16—H16C | 109.5 |
O5—Cd1—C17 | 26.69 (8) | C7—C6—H6 | 121.8 |
C17—Cd1—C15 | 108.73 (10) | C7—C6—C5 | 116.5 (4) |
C1—O1—C2 | 104.4 (2) | C5—C6—H6 | 121.8 |
C8—O2—C14 | 104.5 (2) | C9—C10—H10 | 121.1 |
C1—N1—Cd1 | 130.1 (2) | C9—C10—C11 | 117.8 (4) |
C1—N1—C7 | 105.0 (2) | C11—C10—H10 | 121.1 |
C7—N1—Cd1 | 124.74 (18) | C10—C11—H11 | 119.3 |
C17—O6—Cd1 | 94.5 (2) | C12—C11—C10 | 121.4 (4) |
C15—O4—Cd1 | 95.2 (2) | C12—C11—H11 | 119.3 |
C9—N3—Cd1 | 125.8 (2) | C14—C13—H13 | 122.3 |
C8—N3—Cd1 | 129.8 (2) | C14—C13—C12 | 115.4 (4) |
C8—N3—C9 | 104.3 (3) | C12—C13—H13 | 122.3 |
H2A—N2—H2B | 120.0 | C17—C18—H18A | 109.5 |
C1—N2—H2A | 120.0 | C17—C18—H18B | 109.5 |
C1—N2—H2B | 120.0 | C17—C18—H18C | 109.5 |
C15—O3—Cd1 | 91.61 (19) | H18A—C18—H18B | 109.5 |
C17—O5—Cd1 | 91.7 (2) | H18A—C18—H18C | 109.5 |
O4—C15—Cd1 | 58.28 (16) | H18B—C18—H18C | 109.5 |
O4—C15—O3 | 119.7 (3) | C2—C3—H3 | 122.4 |
O4—C15—C16 | 120.2 (3) | C2—C3—C4 | 115.2 (4) |
O3—C15—Cd1 | 61.39 (17) | C4—C3—H3 | 122.4 |
O3—C15—C16 | 120.1 (3) | C6—C5—H5 | 119.0 |
C16—C15—Cd1 | 178.1 (3) | C4—C5—C6 | 122.0 (4) |
N1—C1—O1 | 114.8 (3) | C4—C5—H5 | 119.0 |
N1—C1—N2 | 128.5 (3) | C11—C12—C13 | 121.5 (4) |
N2—C1—O1 | 116.7 (3) | C11—C12—H12 | 119.2 |
H4A—N4—H4B | 120.0 | C13—C12—H12 | 119.2 |
C8—N4—H4A | 120.0 | C3—C4—H4 | 119.1 |
C8—N4—H4B | 120.0 | C5—C4—C3 | 121.8 (4) |
O6—C17—Cd1 | 58.82 (18) | C5—C4—H4 | 119.1 |
| | | |
Cd1—N1—C1—O1 | −175.14 (18) | C1—N1—C7—C6 | 179.2 (3) |
Cd1—N1—C1—N2 | 2.7 (5) | C7—N1—C1—O1 | −0.4 (3) |
Cd1—N1—C7—C2 | 175.5 (2) | C7—N1—C1—N2 | 177.4 (3) |
Cd1—N1—C7—C6 | −5.7 (5) | C7—C2—C3—C4 | −0.2 (7) |
Cd1—O6—C17—O5 | 1.0 (4) | C7—C6—C5—C4 | −0.1 (7) |
Cd1—O6—C17—C18 | −178.5 (3) | C9—N3—C8—O2 | −0.4 (4) |
Cd1—O4—C15—O3 | 0.7 (4) | C9—N3—C8—N4 | 177.7 (4) |
Cd1—O4—C15—C16 | −178.7 (3) | C9—C14—C13—C12 | 1.3 (7) |
Cd1—N3—C9—C14 | 178.2 (2) | C9—C10—C11—C12 | −1.4 (7) |
Cd1—N3—C9—C10 | −1.8 (6) | C2—O1—C1—N1 | 0.2 (3) |
Cd1—N3—C8—O2 | −178.2 (2) | C2—O1—C1—N2 | −177.9 (3) |
Cd1—N3—C8—N4 | −0.2 (6) | C2—C7—C6—C5 | −0.1 (5) |
Cd1—O3—C15—O4 | −0.6 (4) | C2—C3—C4—C5 | 0.0 (8) |
Cd1—O3—C15—C16 | 178.7 (3) | C8—O2—C14—C9 | −0.2 (4) |
Cd1—O5—C17—O6 | −1.0 (4) | C8—O2—C14—C13 | −179.6 (4) |
Cd1—O5—C17—C18 | 178.5 (3) | C8—N3—C9—C14 | 0.2 (4) |
O1—C2—C3—C4 | 179.2 (4) | C8—N3—C9—C10 | −179.8 (4) |
O2—C14—C13—C12 | −179.4 (4) | C14—O2—C8—N3 | 0.4 (4) |
N1—C7—C2—O1 | −0.3 (4) | C14—O2—C8—N4 | −177.9 (4) |
N1—C7—C2—C3 | 179.1 (4) | C14—C9—C10—C11 | 0.5 (6) |
N1—C7—C6—C5 | −178.7 (4) | C14—C13—C12—C11 | −2.1 (8) |
N3—C9—C14—O2 | 0.0 (4) | C6—C7—C2—O1 | −179.2 (3) |
N3—C9—C14—C13 | 179.5 (4) | C6—C7—C2—C3 | 0.2 (6) |
N3—C9—C10—C11 | −179.5 (4) | C6—C5—C4—C3 | 0.2 (8) |
C1—O1—C2—C7 | 0.1 (3) | C10—C9—C14—O2 | 180.0 (3) |
C1—O1—C2—C3 | −179.4 (4) | C10—C9—C14—C13 | −0.5 (6) |
C1—N1—C7—C2 | 0.5 (3) | C10—C11—C12—C13 | 2.2 (8) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2A···O5 | 0.86 | 1.95 | 2.762 (4) | 157 |
N2—H2B···O4i | 0.86 | 2.04 | 2.811 (3) | 149 |
N4—H4A···O3 | 0.86 | 1.99 | 2.790 (4) | 155 |
N4—H4B···O6ii | 0.86 | 2.04 | 2.803 (3) | 148 |
Symmetry codes: (i) −x+3/2, −y+1/2, −z+1; (ii) −x+1, −y+1, −z+1. |