metal-organic compounds
In the title coordination polymer, [Cd(1,4-BDOA)(C3H4N2)3]n (1,4-BDOA2− is benzene-1,4-dioxyacetate, C10H8O6), each CdII atom exists in a distorted octahedral coordination sphere, involving three carboxyl O atoms from different 1,4-BDOA2− groups and three N atoms from the imidazole co-ligands. The CdII ions are linked by carboxylate groups into a one-dimensional infinite chain. The CdCd separation within the polymer is 15.009 (2) Å. N—HO hydrogen bonds help to establish the crystal packing.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020409/br6164sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020409/br6164Isup2.hkl |
CCDC reference: 251612
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- R factor = 0.027
- wR factor = 0.064
- Data-to-parameter ratio = 16.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT241_ALERT_2_C Check High U(eq) as Compared to Neighbors for O3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 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
Computing details top
Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.
Crystal data top
[Cd(C10H8O6)(C3H4N2)3] | Z = 2 |
Mr = 540.82 | F(000) = 544 |
Triclinic, P1 | Dx = 1.666 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 7.7036 (15) Å | Cell parameters from 10113 reflections |
b = 9.962 (2) Å | θ = 3.2–27.5° |
c = 14.548 (3) Å | µ = 1.06 mm−1 |
α = 82.60 (3)° | T = 293 K |
β = 78.23 (3)° | Prism, colorless |
γ = 82.77 (3)° | 0.38 × 0.25 × 0.19 mm |
V = 1078.2 (4) Å3 |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 4743 independent reflections |
Radiation source: fine-focus sealed tube | 4356 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.017 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.2° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −12→12 |
Tmin = 0.688, Tmax = 0.824 | l = −18→18 |
10115 measured reflections |
Refinement top
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)] = 0.027 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.064 | H-atom parameters not refined |
S = 1.06 | w = 1/[σ2(Fo2) + (0.0343P)2 + 0.5293P] where P = (Fo2 + 2Fc2)/3 |
4743 reflections | (Δ/σ)max = 0.001 |
289 parameters | Δρmax = 0.66 e Å−3 |
0 restraints | Δρmin = −0.39 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.58165 (2) | 0.685571 (15) | 0.684529 (11) | 0.03097 (6) | |
N1 | 0.7949 (3) | 0.7011 (2) | 0.76706 (14) | 0.0380 (4) | |
N2 | 1.0447 (3) | 0.7257 (2) | 0.80933 (18) | 0.0493 (5) | |
N3 | 0.3877 (3) | 0.7940 (2) | 0.59612 (14) | 0.0382 (4) | |
N4 | 0.2452 (3) | 0.9682 (2) | 0.52503 (15) | 0.0456 (5) | |
N5 | 0.4852 (3) | 0.48673 (19) | 0.76108 (14) | 0.0391 (4) | |
N6 | 0.4696 (3) | 0.2677 (2) | 0.79527 (16) | 0.0482 (5) | |
O1 | 0.3868 (2) | 0.78933 (16) | 0.80744 (11) | 0.0352 (3) | |
O2 | 0.4851 (3) | 0.99233 (18) | 0.78491 (14) | 0.0551 (5) | |
O3 | 0.2410 (3) | 0.80880 (19) | 0.98188 (12) | 0.0587 (6) | |
O4 | 0.8030 (2) | 0.76229 (17) | 0.54441 (11) | 0.0432 (4) | |
O5 | 0.7219 (3) | 0.55547 (18) | 0.55340 (13) | 0.0501 (5) | |
O6 | 0.9221 (3) | 0.77175 (17) | 0.35938 (12) | 0.0496 (5) | |
C1 | 0.9618 (3) | 0.7266 (3) | 0.73688 (19) | 0.0439 (6) | |
C2 | 0.9267 (4) | 0.6981 (3) | 0.8900 (2) | 0.0501 (6) | |
C3 | 0.7724 (3) | 0.6828 (3) | 0.86367 (18) | 0.0441 (6) | |
C4 | 0.3360 (3) | 0.9259 (2) | 0.59382 (17) | 0.0410 (5) | |
C5 | 0.2369 (4) | 0.8579 (3) | 0.4801 (2) | 0.0530 (7) | |
C6 | 0.3247 (4) | 0.7510 (3) | 0.52429 (18) | 0.0447 (6) | |
C7 | 0.5254 (4) | 0.3669 (2) | 0.72947 (18) | 0.0447 (6) | |
C8 | 0.3905 (4) | 0.3271 (3) | 0.8744 (2) | 0.0533 (7) | |
C9 | 0.4004 (4) | 0.4622 (3) | 0.85334 (18) | 0.0465 (6) | |
C10 | 0.4026 (3) | 0.9017 (2) | 0.83343 (16) | 0.0331 (4) | |
C11 | 0.3122 (4) | 0.9281 (2) | 0.93360 (17) | 0.0405 (5) | |
C12 | 0.1632 (3) | 0.8068 (2) | 1.07599 (16) | 0.0394 (5) | |
C13 | 0.1333 (4) | 0.9170 (3) | 1.12811 (18) | 0.0470 (6) | |
C14 | 0.0523 (4) | 0.9010 (3) | 1.22258 (18) | 0.0485 (6) | |
C15 | 0.7955 (3) | 0.6559 (2) | 0.50877 (16) | 0.0387 (5) | |
C16 | 0.8765 (4) | 0.6432 (2) | 0.40589 (17) | 0.0428 (5) | |
C17 | 1.0011 (3) | 0.7769 (2) | 0.26523 (15) | 0.0374 (5) | |
C18 | 1.0325 (4) | 0.6664 (2) | 0.21279 (17) | 0.0454 (6) | |
C19 | 1.1135 (4) | 0.6834 (3) | 0.11864 (18) | 0.0486 (6) | |
H1 | 1.0149 | 0.7430 | 0.6737 | 0.053* | |
H2 | 0.9473 | 0.6911 | 0.9513 | 0.060* | |
H3 | 0.6672 | 0.6630 | 0.9047 | 0.053* | |
H4 | 0.3601 | 0.9820 | 0.6351 | 0.049* | |
H5 | 0.1816 | 0.8565 | 0.4291 | 0.064* | |
H6 | 0.3401 | 0.6621 | 0.5085 | 0.054* | |
H7 | 0.5855 | 0.3530 | 0.6686 | 0.054* | |
H8 | 0.3394 | 0.2831 | 0.9320 | 0.064* | |
H9 | 0.3568 | 0.5279 | 0.8946 | 0.056* | |
H11A | 0.3980 | 0.9546 | 0.9665 | 0.049* | |
H11B | 0.2174 | 1.0019 | 0.9318 | 0.049* | |
H13 | 0.1672 | 1.0014 | 1.1000 | 0.056* | |
H14 | 0.0324 | 0.9751 | 1.2576 | 0.058* | |
H16A | 0.9822 | 0.5784 | 0.4013 | 0.051* | |
H16B | 0.7918 | 0.6097 | 0.3756 | 0.051* | |
H18 | 0.9994 | 0.5818 | 0.2407 | 0.055* | |
H19 | 1.1345 | 0.6093 | 0.0836 | 0.058* | |
H20 | 1.1539 | 0.7401 | 0.8053 | 0.059* | |
H21 | 0.2001 | 1.0500 | 0.5114 | 0.055* | |
H22 | 0.4814 | 0.1822 | 0.7889 | 0.058* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.03222 (9) | 0.03173 (9) | 0.02754 (8) | −0.00332 (6) | −0.00313 (6) | −0.00190 (5) |
N1 | 0.0332 (10) | 0.0416 (10) | 0.0398 (11) | −0.0072 (8) | −0.0063 (8) | −0.0040 (8) |
N2 | 0.0338 (11) | 0.0455 (12) | 0.0728 (16) | −0.0089 (9) | −0.0164 (10) | −0.0070 (11) |
N3 | 0.0427 (11) | 0.0386 (10) | 0.0326 (10) | 0.0000 (8) | −0.0073 (8) | −0.0051 (8) |
N4 | 0.0499 (12) | 0.0405 (11) | 0.0457 (12) | 0.0017 (9) | −0.0151 (10) | 0.0010 (9) |
N5 | 0.0473 (11) | 0.0320 (9) | 0.0361 (10) | −0.0085 (8) | −0.0029 (8) | −0.0010 (8) |
N6 | 0.0595 (14) | 0.0322 (10) | 0.0524 (13) | −0.0112 (10) | −0.0074 (10) | −0.0015 (9) |
O1 | 0.0343 (8) | 0.0365 (8) | 0.0355 (8) | −0.0078 (6) | −0.0010 (6) | −0.0118 (6) |
O2 | 0.0733 (13) | 0.0409 (9) | 0.0483 (11) | −0.0230 (9) | 0.0059 (9) | −0.0055 (8) |
O3 | 0.0962 (16) | 0.0463 (10) | 0.0313 (9) | −0.0282 (10) | 0.0097 (9) | −0.0110 (7) |
O4 | 0.0519 (10) | 0.0446 (9) | 0.0302 (8) | −0.0037 (8) | −0.0029 (7) | −0.0027 (7) |
O5 | 0.0628 (12) | 0.0398 (9) | 0.0388 (9) | −0.0054 (8) | 0.0083 (8) | 0.0001 (7) |
O6 | 0.0757 (13) | 0.0395 (9) | 0.0269 (8) | −0.0046 (9) | 0.0046 (8) | −0.0031 (7) |
C1 | 0.0347 (12) | 0.0433 (13) | 0.0513 (15) | −0.0065 (10) | −0.0019 (10) | −0.0041 (11) |
C2 | 0.0506 (15) | 0.0544 (15) | 0.0509 (16) | −0.0065 (12) | −0.0223 (12) | −0.0046 (12) |
C3 | 0.0406 (13) | 0.0545 (15) | 0.0384 (13) | −0.0103 (11) | −0.0084 (10) | −0.0029 (11) |
C4 | 0.0454 (13) | 0.0376 (12) | 0.0414 (13) | −0.0025 (10) | −0.0115 (10) | −0.0049 (10) |
C5 | 0.0617 (17) | 0.0594 (16) | 0.0418 (14) | −0.0008 (14) | −0.0208 (13) | −0.0076 (12) |
C6 | 0.0538 (15) | 0.0448 (13) | 0.0379 (13) | −0.0031 (11) | −0.0117 (11) | −0.0106 (10) |
C7 | 0.0568 (15) | 0.0362 (12) | 0.0393 (13) | −0.0072 (11) | −0.0029 (11) | −0.0050 (10) |
C8 | 0.0617 (17) | 0.0468 (14) | 0.0444 (15) | −0.0118 (13) | 0.0041 (12) | 0.0047 (11) |
C9 | 0.0500 (14) | 0.0435 (13) | 0.0401 (13) | −0.0041 (11) | 0.0038 (11) | −0.0032 (10) |
C10 | 0.0320 (11) | 0.0333 (11) | 0.0337 (11) | −0.0026 (9) | −0.0049 (8) | −0.0057 (8) |
C11 | 0.0504 (14) | 0.0355 (11) | 0.0357 (12) | −0.0118 (10) | −0.0012 (10) | −0.0088 (9) |
C12 | 0.0496 (14) | 0.0415 (12) | 0.0265 (11) | −0.0080 (10) | −0.0026 (9) | −0.0051 (9) |
C13 | 0.0677 (17) | 0.0347 (12) | 0.0353 (13) | −0.0107 (12) | 0.0012 (11) | −0.0040 (9) |
C14 | 0.0727 (18) | 0.0352 (12) | 0.0345 (13) | −0.0042 (12) | 0.0004 (12) | −0.0106 (9) |
C15 | 0.0379 (12) | 0.0415 (12) | 0.0310 (11) | 0.0058 (10) | −0.0019 (9) | 0.0001 (9) |
C16 | 0.0536 (15) | 0.0389 (12) | 0.0315 (12) | −0.0027 (11) | 0.0000 (10) | −0.0019 (9) |
C17 | 0.0444 (13) | 0.0399 (12) | 0.0259 (10) | −0.0012 (10) | −0.0039 (9) | −0.0035 (9) |
C18 | 0.0666 (17) | 0.0346 (12) | 0.0334 (12) | −0.0093 (11) | −0.0046 (11) | −0.0013 (9) |
C19 | 0.0754 (18) | 0.0380 (12) | 0.0321 (12) | −0.0108 (12) | −0.0024 (12) | −0.0108 (10) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.254 (2) | C2—C3 | 1.352 (4) |
Cd1—N3 | 2.252 (2) | C2—H2 | 0.9300 |
Cd1—N5 | 2.276 (2) | C3—H3 | 0.9300 |
Cd1—O1 | 2.347 (2) | C4—H4 | 0.9300 |
Cd1—O4 | 2.481 (2) | C5—C6 | 1.351 (4) |
Cd1—O5 | 2.435 (2) | C5—H5 | 0.9300 |
O1—C10 | 1.254 (3) | C6—H6 | 0.9300 |
O2—C10 | 1.231 (3) | C7—H7 | 0.9300 |
O4—C15 | 1.251 (3) | C8—C9 | 1.349 (4) |
O5—C15 | 1.253 (3) | C8—H8 | 0.9300 |
N1—C1 | 1.316 (3) | C9—H9 | 0.9300 |
N1—C3 | 1.372 (3) | C10—C11 | 1.522 (3) |
N2—C1 | 1.338 (3) | C11—H11A | 0.9700 |
N2—C2 | 1.351 (4) | C11—H11B | 0.9700 |
N2—H20 | 0.8600 | C12—C13 | 1.383 (3) |
N3—C4 | 1.322 (3) | C12—C19i | 1.367 (3) |
N3—C6 | 1.373 (3) | C13—C14 | 1.386 (3) |
N4—C4 | 1.331 (3) | C13—H13 | 0.9300 |
N4—C5 | 1.363 (4) | C14—C17i | 1.376 (3) |
N4—H21 | 0.8600 | C14—H14 | 0.9300 |
N5—C7 | 1.312 (3) | C15—C16 | 1.514 (3) |
N5—C9 | 1.374 (3) | C16—H16A | 0.9700 |
N6—C7 | 1.332 (3) | C16—H16B | 0.9700 |
N6—C8 | 1.358 (4) | C17—C14ii | 1.376 (3) |
N6—H22 | 0.8600 | C17—C18 | 1.387 (3) |
O3—C11 | 1.414 (3) | C18—C19 | 1.383 (4) |
O3—C12 | 1.377 (3) | C18—H18 | 0.9300 |
O6—C16 | 1.420 (3) | C19—C12ii | 1.367 (3) |
O6—C17 | 1.378 (3) | C19—H19 | 0.9300 |
C1—H1 | 0.9300 | ||
N1—Cd1—N5 | 97.91 (8) | C2—C3—H3 | 125.2 |
N1—Cd1—O1 | 85.10 (7) | C3—N1—Cd1 | 124.73 (15) |
N1—Cd1—O4 | 85.13 (7) | C3—C2—H2 | 126.9 |
N1—Cd1—O5 | 106.68 (7) | C4—N3—Cd1 | 123.61 (16) |
N3—Cd1—N1 | 147.74 (7) | C4—N3—C6 | 105.3 (2) |
N3—Cd1—N5 | 111.19 (8) | C4—N4—C5 | 107.4 (2) |
N3—Cd1—O1 | 83.63 (7) | C4—N4—H21 | 126.3 |
N3—Cd1—O4 | 82.26 (7) | C5—N4—H21 | 126.3 |
N3—Cd1—O5 | 89.19 (7) | C5—C6—N3 | 109.4 (2) |
N5—Cd1—O1 | 85.53 (7) | C5—C6—H6 | 125.3 |
N5—Cd1—O4 | 138.38 (7) | C6—N3—Cd1 | 130.09 (17) |
N5—Cd1—O5 | 86.62 (7) | C6—C5—N4 | 106.5 (2) |
O1—Cd1—O4 | 135.96 (6) | C6—C5—H5 | 126.8 |
O1—Cd1—O5 | 166.66 (6) | C7—N5—Cd1 | 125.69 (16) |
O5—Cd1—O4 | 53.35 (6) | C7—N5—C9 | 105.6 (2) |
N1—C1—N2 | 110.9 (2) | C7—N6—C8 | 107.0 (2) |
N1—C1—H1 | 124.5 | C7—N6—H22 | 126.5 |
N1—C3—H3 | 125.2 | C8—N6—H22 | 126.5 |
N2—C1—H1 | 124.5 | C8—C9—N5 | 108.9 (2) |
N2—C2—C3 | 106.1 (2) | C8—C9—H9 | 125.6 |
N2—C2—H2 | 126.9 | C9—N5—Cd1 | 127.93 (17) |
N3—C4—N4 | 111.5 (2) | C9—C8—N6 | 106.9 (2) |
N3—C4—H4 | 124.3 | C9—C8—H8 | 126.6 |
N3—C6—H6 | 125.3 | C10—O1—Cd1 | 125.07 (14) |
N4—C4—H4 | 124.3 | C10—C11—H11A | 109.8 |
N4—C5—H5 | 126.8 | C10—C11—H11B | 109.8 |
N5—C7—N6 | 111.6 (2) | C12—O3—C11 | 119.36 (18) |
N5—C7—H7 | 124.2 | C12—C13—C14 | 119.6 (2) |
N5—C9—H9 | 125.6 | C12—C13—H13 | 120.2 |
N6—C7—H7 | 124.2 | C12ii—C19—C18 | 121.4 (2) |
N6—C8—H8 | 126.6 | C12ii—C19—H19 | 119.3 |
O1—C10—C11 | 117.16 (19) | C13—C14—H14 | 119.5 |
O2—C10—O1 | 125.6 (2) | C14—C13—H13 | 120.2 |
O2—C10—C11 | 117.2 (2) | C14ii—C17—O6 | 116.3 (2) |
O3—C11—C10 | 109.46 (18) | C14ii—C17—C18 | 119.3 (2) |
O3—C11—H11A | 109.8 | C15—O4—Cd1 | 89.75 (14) |
O3—C11—H11B | 109.8 | C15—O5—Cd1 | 91.83 (14) |
O3—C12—C13 | 125.6 (2) | C15—C16—H16A | 109.7 |
O4—C15—O5 | 123.7 (2) | C15—C16—H16B | 109.7 |
O4—C15—C16 | 120.3 (2) | C17—O6—C16 | 117.20 (18) |
O5—C15—C16 | 116.0 (2) | C17i—C14—C13 | 120.9 (2) |
O6—C16—C15 | 110.0 (2) | C17i—C14—H14 | 119.5 |
O6—C16—H16A | 109.7 | C17—C18—H18 | 120.3 |
O6—C16—H16B | 109.7 | C18—C19—H19 | 119.3 |
O6—C17—C18 | 124.4 (2) | C19i—C12—O3 | 115.0 (2) |
C1—N1—Cd1 | 129.80 (18) | C19i—C12—C13 | 119.4 (2) |
C1—N1—C3 | 105.5 (2) | C19—C18—C17 | 119.4 (2) |
C1—N2—C2 | 107.9 (2) | C19—C18—H18 | 120.3 |
C1—N2—H20 | 126.0 | H11A—C11—H11B | 108.2 |
C2—N2—H20 | 126.0 | H16A—C16—H16B | 108.2 |
C2—C3—N1 | 109.5 (2) | ||
Cd1—N1—C1—N2 | −179.47 (16) | O1—C10—C11—O3 | 6.2 (3) |
Cd1—N1—C3—C2 | 179.50 (18) | O2—C10—C11—O3 | −173.7 (2) |
Cd1—N3—C4—N4 | 169.66 (16) | O3—C12—C13—C14 | 179.6 (3) |
Cd1—N3—C6—C5 | −168.76 (19) | O4—Cd1—N1—C1 | −6.4 (2) |
Cd1—N5—C7—N6 | 171.33 (17) | O4—Cd1—N1—C3 | 174.5 (2) |
Cd1—N5—C9—C8 | −170.79 (19) | O4—Cd1—N3—C4 | −85.80 (19) |
Cd1—O1—C10—O2 | 22.6 (3) | O4—Cd1—N3—C6 | 81.3 (2) |
Cd1—O1—C10—C11 | −157.32 (16) | O4—Cd1—N5—C7 | −10.6 (3) |
Cd1—O4—C15—O5 | −12.0 (3) | O4—Cd1—N5—C9 | 157.75 (19) |
Cd1—O4—C15—C16 | 167.4 (2) | O4—Cd1—O1—C10 | −20.9 (2) |
Cd1—O5—C15—O4 | 12.3 (3) | O4—Cd1—O5—C15 | −6.37 (14) |
Cd1—O5—C15—C16 | −167.18 (19) | O4—C15—C16—O6 | −11.3 (3) |
N1—Cd1—N3—C4 | −17.9 (3) | O5—Cd1—N1—C1 | 43.0 (2) |
N1—Cd1—N3—C6 | 149.3 (2) | O5—Cd1—N1—C3 | −136.14 (19) |
N1—Cd1—N5—C7 | −102.2 (2) | O5—Cd1—N3—C4 | −138.89 (19) |
N1—Cd1—N5—C9 | 66.2 (2) | O5—Cd1—N3—C6 | 28.2 (2) |
N1—Cd1—O1—C10 | 56.91 (18) | O5—Cd1—N5—C7 | 4.2 (2) |
N1—Cd1—O4—C15 | 121.36 (15) | O5—Cd1—N5—C9 | 172.6 (2) |
N1—Cd1—O5—C15 | −76.89 (16) | O5—Cd1—O1—C10 | −150.6 (2) |
N2—C2—C3—N1 | −0.1 (3) | O5—Cd1—O4—C15 | 6.37 (13) |
N3—Cd1—N1—C1 | −73.5 (3) | O5—C15—C16—O6 | 168.2 (2) |
N3—Cd1—N1—C3 | 107.3 (2) | O6—C17—C18—C19 | −179.8 (3) |
N3—Cd1—N5—C7 | 92.0 (2) | C1—N1—C3—C2 | 0.2 (3) |
N3—Cd1—N5—C9 | −99.6 (2) | C1—N2—C2—C3 | 0.0 (3) |
N3—Cd1—O1—C10 | −92.81 (19) | C2—N2—C1—N1 | 0.1 (3) |
N3—Cd1—O4—C15 | −88.41 (15) | C3—N1—C1—N2 | −0.2 (3) |
N3—Cd1—O5—C15 | 74.58 (16) | C4—N3—C6—C5 | 0.2 (3) |
N4—C5—C6—N3 | −0.1 (3) | C4—N4—C5—C6 | 0.0 (3) |
N5—Cd1—N1—C1 | 131.8 (2) | C5—N4—C4—N3 | 0.1 (3) |
N5—Cd1—N1—C3 | −47.3 (2) | C6—N3—C4—N4 | −0.2 (3) |
N5—Cd1—N3—C4 | 135.05 (19) | C7—N5—C9—C8 | −0.6 (3) |
N5—Cd1—N3—C6 | −57.8 (2) | C7—N6—C8—C9 | 0.4 (3) |
N5—Cd1—O1—C10 | 155.26 (19) | C8—N6—C7—N5 | −0.8 (3) |
N5—Cd1—O4—C15 | 24.94 (19) | C9—N5—C7—N6 | 0.8 (3) |
N5—Cd1—O5—C15 | −174.14 (16) | C11—O3—C12—C13 | 5.9 (4) |
N6—C8—C9—N5 | 0.1 (3) | C11—O3—C12—C19i | −174.2 (3) |
O1—Cd1—N1—C1 | −143.4 (2) | C12—O3—C11—C10 | 175.7 (2) |
O1—Cd1—N1—C3 | 37.5 (2) | C12—C13—C14—C17i | −0.1 (5) |
O1—Cd1—N3—C4 | 52.37 (19) | C14ii—C17—C18—C19 | −0.4 (4) |
O1—Cd1—N3—C6 | −140.5 (2) | C16—O6—C17—C14ii | −176.9 (2) |
O1—Cd1—N5—C7 | 173.4 (2) | C16—O6—C17—C18 | 2.4 (4) |
O1—Cd1—N5—C9 | −18.2 (2) | C17—O6—C16—C15 | 178.7 (2) |
O1—Cd1—O4—C15 | −160.85 (13) | C17—C18—C19—C12ii | −0.1 (5) |
O1—Cd1—O5—C15 | 131.9 (2) | C19i—C12—C13—C14 | −0.4 (4) |
Symmetry codes: (i) x−1, y, z+1; (ii) x+1, y, z−1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H20···O1iii | 0.86 | 1.93 | 2.781 (3) | 173 |
N4—H21···O4iv | 0.86 | 1.94 | 2.752 (3) | 157 |
N6—H22···O2v | 0.86 | 1.90 | 2.753 (3) | 174 |
Symmetry codes: (iii) x+1, y, z; (iv) −x+1, −y+2, −z+1; (v) x, y−1, z. |