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metal-organic compounds
In the title one-dimensional coordination polymer, [Cd(μ-DPIA)2(H2O)]n (DPIA− is the 4,5-diphenylimidazole-1-acetate monoanion, C17H13N2O2), each CdII atom exists in a pentagonal–bipyramidal coordination geometry, defined by four O atoms and two N atoms from two DPIA− ligands [Cd—O = 2.389 (4)–2.455 (4) Å and Cd—N = 2.362 (5)–2.372 (5) Å] and one water molecule [Cd—O(water) = 2.313 (2) Å]. Adjacent CdII ions are bridged by DPIA− groups, forming an infinite chain structure. The CdCd separation within the polymer is 7.650 (3) Å. The structure is stabilized by weak hydrogen-bonding interactions.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501295X/er6011sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680501295X/er6011Isup2.hkl |
CCDC reference: 254247
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean (C-C) = 0.008 Å
- R factor = 0.034
- wR factor = 0.091
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 2 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.15 Ratio
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 6181 Count of symmetry unique reflns 3447 Completeness (_total/calc) 179.32% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2734 Fraction of Friedel pairs measured 0.793 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 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).
Crystal data top
[Cd(C17H13N2O2)2(H2O)] | F(000) = 1392 |
Mr = 685.01 | Dx = 1.533 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 22239 reflections |
a = 15.096 (3) Å | θ = 3.3–27.4° |
b = 6.1108 (12) Å | µ = 0.79 mm−1 |
c = 32.164 (6) Å | T = 296 K |
V = 2967.1 (10) Å3 | Prism, colorless |
Z = 4 | 0.38 × 0.26 × 0.19 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 6181 independent reflections |
Radiation source: fine-focus sealed tube | 5488 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.034 |
Detector resolution: 10 pixels mm-1 | θmax = 27.5°, θmin = 3.3° |
ω scans | h = −19→19 |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | k = −7→7 |
Tmin = 0.754, Tmax = 0.865 | l = −38→41 |
23982 measured reflections |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.034 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.091 | w = 1/[σ2(Fo2) + (0.0481P)2 + 1.6576P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max < 0.001 |
6181 reflections | Δρmax = 0.57 e Å−3 |
403 parameters | Δρmin = −0.55 e Å−3 |
4 restraints | Absolute structure: (Flack, 1983), 2734 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.02 (2) |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Cd1 | 0.381806 (15) | 0.60214 (3) | 0.66001 (2) | 0.02791 (8) | |
N1 | 0.2683 (3) | 0.5501 (10) | 0.60997 (15) | 0.0335 (10) | |
N2 | 0.1685 (2) | 0.3253 (6) | 0.58428 (11) | 0.0328 (7) | |
N3 | 0.4934 (3) | 0.5467 (10) | 0.71040 (16) | 0.0357 (11) | |
N4 | 0.5945 (2) | 0.3200 (6) | 0.73489 (11) | 0.0341 (8) | |
O1 | −0.0177 (3) | 0.1112 (6) | 0.63473 (12) | 0.0584 (11) | |
O2 | −0.0016 (3) | 0.4444 (10) | 0.60964 (15) | 0.0498 (12) | |
O3 | 0.7860 (2) | 0.1170 (6) | 0.68547 (11) | 0.0523 (9) | |
O4 | 0.7625 (3) | 0.4461 (9) | 0.70957 (16) | 0.0489 (12) | |
O1W | 0.3810 (2) | 0.2237 (4) | 0.6592 (3) | 0.0448 (6) | |
C1 | 0.2113 (3) | 0.3959 (7) | 0.61847 (14) | 0.0350 (9) | |
C2 | 0.2621 (3) | 0.5856 (6) | 0.56710 (13) | 0.0292 (8) | |
C3 | 0.3173 (3) | 0.7499 (7) | 0.54663 (12) | 0.0318 (8) | |
C4 | 0.3343 (3) | 0.9488 (7) | 0.56675 (16) | 0.0396 (10) | |
C5 | 0.3882 (4) | 1.1036 (10) | 0.5477 (3) | 0.049 (2) | |
C6 | 0.4229 (4) | 1.0688 (9) | 0.5099 (2) | 0.0554 (14) | |
C7 | 0.4074 (5) | 0.8703 (12) | 0.4896 (2) | 0.0559 (16) | |
C8 | 0.3553 (4) | 0.7126 (9) | 0.50771 (15) | 0.0448 (11) | |
C9 | 0.1994 (3) | 0.4468 (7) | 0.55074 (13) | 0.0305 (8) | |
C10 | 0.1685 (3) | 0.4124 (8) | 0.50752 (16) | 0.0355 (10) | |
C11 | 0.1819 (4) | 0.2145 (8) | 0.48757 (15) | 0.0460 (11) | |
C12 | 0.1520 (4) | 0.1860 (10) | 0.44743 (17) | 0.0573 (13) | |
C13 | 0.1075 (4) | 0.3517 (12) | 0.42734 (16) | 0.0607 (16) | |
C14 | 0.0944 (4) | 0.5464 (13) | 0.4467 (2) | 0.0664 (16) | |
C15 | 0.1243 (4) | 0.5787 (10) | 0.4876 (2) | 0.0513 (13) | |
C16 | 0.0966 (3) | 0.1678 (8) | 0.58491 (17) | 0.0413 (11) | |
C17 | 0.0196 (3) | 0.2495 (9) | 0.61204 (13) | 0.0391 (11) | |
C18 | 0.5494 (3) | 0.3892 (8) | 0.70142 (13) | 0.0363 (9) | |
C19 | 0.5031 (3) | 0.5809 (7) | 0.75301 (13) | 0.0312 (8) | |
C20 | 0.4490 (3) | 0.7461 (7) | 0.77437 (14) | 0.0373 (9) | |
C21 | 0.4278 (3) | 0.9418 (7) | 0.75509 (15) | 0.0383 (10) | |
C22 | 0.3764 (4) | 1.0980 (11) | 0.7744 (4) | 0.053 (3) | |
C23 | 0.3466 (4) | 1.0583 (11) | 0.8152 (2) | 0.0631 (16) | |
C24 | 0.3675 (5) | 0.8661 (12) | 0.8348 (2) | 0.0587 (18) | |
C25 | 0.4188 (4) | 0.7098 (9) | 0.81479 (15) | 0.0460 (11) | |
C26 | 0.5657 (3) | 0.4416 (7) | 0.76786 (13) | 0.0320 (9) | |
C27 | 0.6001 (3) | 0.4101 (8) | 0.81050 (17) | 0.0372 (11) | |
C28 | 0.5896 (4) | 0.2130 (9) | 0.83129 (14) | 0.0465 (11) | |
C29 | 0.6223 (4) | 0.1886 (11) | 0.87158 (16) | 0.0614 (14) | |
C30 | 0.6658 (4) | 0.3572 (12) | 0.89041 (17) | 0.0649 (17) | |
C31 | 0.6758 (4) | 0.5554 (12) | 0.87056 (19) | 0.0662 (17) | |
C32 | 0.6437 (4) | 0.5793 (11) | 0.8299 (2) | 0.0577 (15) | |
C33 | 0.6663 (3) | 0.1614 (7) | 0.73259 (16) | 0.0389 (10) | |
C34 | 0.7436 (3) | 0.2509 (9) | 0.70732 (13) | 0.0390 (10) | |
H1W1 | 0.423 (3) | 0.136 (7) | 0.6535 (18) | 0.067* | |
H1W2 | 0.346 (3) | 0.163 (8) | 0.6764 (14) | 0.067* | |
H1 | 0.2013 | 0.3411 | 0.6450 | 0.042* | |
H4 | 0.3097 | 0.9771 | 0.5927 | 0.047* | |
H5 | 0.4005 | 1.2341 | 0.5614 | 0.059* | |
H6 | 0.4572 | 1.1764 | 0.4973 | 0.067* | |
H7 | 0.4325 | 0.8448 | 0.4636 | 0.067* | |
H8 | 0.3453 | 0.5809 | 0.4940 | 0.054* | |
H11 | 0.2109 | 0.1012 | 0.5012 | 0.055* | |
H12 | 0.1619 | 0.0539 | 0.4338 | 0.069* | |
H13 | 0.0863 | 0.3302 | 0.4005 | 0.073* | |
H14 | 0.0655 | 0.6591 | 0.4327 | 0.080* | |
H15 | 0.1143 | 0.7112 | 0.5010 | 0.062* | |
H16A | 0.1181 | 0.0294 | 0.5957 | 0.050* | |
H16B | 0.0756 | 0.1434 | 0.5568 | 0.050* | |
H18 | 0.5569 | 0.3320 | 0.6749 | 0.044* | |
H21 | 0.4488 | 0.9686 | 0.7284 | 0.046* | |
H22 | 0.3616 | 1.2272 | 0.7607 | 0.064* | |
H23 | 0.3127 | 1.1629 | 0.8289 | 0.076* | |
H24 | 0.3473 | 0.8403 | 0.8617 | 0.070* | |
H25 | 0.4331 | 0.5802 | 0.8284 | 0.055* | |
H28 | 0.5609 | 0.0970 | 0.8183 | 0.056* | |
H29 | 0.6143 | 0.0571 | 0.8857 | 0.074* | |
H30 | 0.6890 | 0.3381 | 0.9169 | 0.078* | |
H31 | 0.7034 | 0.6718 | 0.8839 | 0.079* | |
H32 | 0.6519 | 0.7110 | 0.8160 | 0.069* | |
H33A | 0.6448 | 0.0278 | 0.7198 | 0.047* | |
H33B | 0.6864 | 0.1264 | 0.7605 | 0.047* |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.02459 (11) | 0.02781 (12) | 0.03134 (12) | −0.00038 (9) | 0.00100 (17) | −0.0007 (3) |
N1 | 0.024 (2) | 0.046 (2) | 0.031 (3) | −0.006 (2) | 0.0021 (18) | 0.000 (2) |
N2 | 0.0240 (18) | 0.0418 (18) | 0.0326 (18) | −0.0049 (14) | 0.0032 (12) | −0.0044 (16) |
N3 | 0.029 (3) | 0.045 (2) | 0.034 (3) | 0.006 (2) | −0.001 (2) | 0.001 (3) |
N4 | 0.0267 (19) | 0.0397 (18) | 0.0358 (19) | 0.0039 (14) | 0.0037 (13) | 0.0022 (17) |
O1 | 0.055 (2) | 0.064 (2) | 0.056 (2) | −0.0292 (18) | 0.0229 (18) | −0.0146 (18) |
O2 | 0.041 (3) | 0.066 (3) | 0.042 (3) | 0.016 (2) | 0.005 (2) | −0.009 (3) |
O3 | 0.050 (2) | 0.061 (2) | 0.0462 (19) | 0.0247 (17) | 0.0189 (16) | 0.0117 (17) |
O4 | 0.041 (3) | 0.051 (3) | 0.054 (3) | −0.012 (2) | 0.009 (2) | 0.001 (3) |
O1W | 0.0381 (13) | 0.0281 (12) | 0.0683 (18) | 0.0038 (11) | 0.0141 (18) | −0.001 (4) |
C1 | 0.025 (2) | 0.049 (3) | 0.031 (2) | −0.0070 (18) | 0.0004 (15) | −0.001 (2) |
C2 | 0.0214 (19) | 0.033 (2) | 0.033 (2) | 0.0016 (14) | −0.0014 (14) | −0.0057 (17) |
C3 | 0.027 (2) | 0.035 (2) | 0.034 (2) | −0.0013 (16) | −0.0050 (15) | 0.0021 (17) |
C4 | 0.038 (2) | 0.034 (2) | 0.046 (3) | 0.0029 (17) | −0.0057 (19) | 0.000 (2) |
C5 | 0.046 (4) | 0.038 (4) | 0.065 (6) | −0.006 (2) | −0.015 (3) | 0.000 (3) |
C6 | 0.046 (3) | 0.060 (3) | 0.060 (3) | −0.016 (2) | −0.008 (2) | 0.019 (3) |
C7 | 0.047 (3) | 0.078 (4) | 0.043 (3) | −0.014 (3) | 0.008 (3) | 0.006 (3) |
C8 | 0.048 (3) | 0.053 (3) | 0.034 (2) | −0.010 (2) | 0.002 (2) | −0.001 (2) |
C9 | 0.028 (2) | 0.037 (2) | 0.026 (2) | 0.0012 (15) | 0.0034 (14) | −0.0031 (17) |
C10 | 0.022 (2) | 0.047 (3) | 0.037 (2) | −0.0026 (17) | 0.0005 (17) | 0.001 (2) |
C11 | 0.057 (3) | 0.042 (3) | 0.039 (2) | 0.000 (2) | −0.004 (2) | −0.008 (2) |
C12 | 0.069 (4) | 0.060 (3) | 0.043 (3) | −0.004 (3) | −0.001 (2) | −0.016 (3) |
C13 | 0.057 (4) | 0.095 (5) | 0.030 (2) | −0.018 (3) | −0.005 (2) | −0.002 (3) |
C14 | 0.063 (4) | 0.084 (4) | 0.052 (3) | 0.006 (3) | −0.017 (3) | 0.009 (3) |
C15 | 0.044 (3) | 0.056 (4) | 0.054 (4) | 0.009 (2) | −0.007 (2) | −0.001 (3) |
C16 | 0.031 (3) | 0.040 (2) | 0.053 (3) | −0.0059 (18) | 0.0105 (18) | −0.010 (2) |
C17 | 0.028 (2) | 0.061 (3) | 0.028 (2) | −0.015 (2) | 0.0031 (15) | −0.013 (2) |
C18 | 0.031 (2) | 0.050 (3) | 0.028 (2) | 0.0064 (18) | 0.0034 (15) | 0.003 (2) |
C19 | 0.028 (2) | 0.040 (2) | 0.0259 (19) | −0.0011 (16) | 0.0020 (14) | 0.0011 (18) |
C20 | 0.028 (2) | 0.040 (2) | 0.045 (2) | −0.0017 (17) | −0.0037 (17) | −0.006 (2) |
C21 | 0.037 (2) | 0.038 (2) | 0.041 (2) | 0.0015 (17) | −0.0052 (18) | −0.0025 (19) |
C22 | 0.043 (4) | 0.043 (5) | 0.074 (7) | 0.009 (2) | −0.019 (3) | −0.019 (3) |
C23 | 0.047 (3) | 0.066 (4) | 0.076 (4) | 0.015 (3) | −0.003 (3) | −0.031 (3) |
C24 | 0.059 (4) | 0.069 (4) | 0.048 (3) | 0.011 (3) | 0.013 (3) | −0.015 (3) |
C25 | 0.045 (3) | 0.054 (3) | 0.039 (2) | 0.005 (2) | 0.006 (2) | −0.003 (2) |
C26 | 0.023 (2) | 0.041 (2) | 0.032 (2) | −0.0032 (15) | 0.0043 (15) | 0.0050 (18) |
C27 | 0.022 (2) | 0.050 (3) | 0.039 (3) | −0.0001 (17) | −0.0007 (17) | 0.005 (2) |
C28 | 0.057 (3) | 0.046 (3) | 0.036 (2) | −0.004 (2) | −0.0015 (19) | 0.006 (2) |
C29 | 0.078 (4) | 0.064 (3) | 0.041 (3) | 0.005 (3) | 0.001 (3) | 0.018 (3) |
C30 | 0.064 (4) | 0.094 (5) | 0.036 (3) | −0.002 (3) | −0.014 (2) | 0.007 (3) |
C31 | 0.066 (4) | 0.086 (4) | 0.047 (3) | −0.018 (3) | −0.017 (3) | 0.000 (3) |
C32 | 0.044 (3) | 0.067 (4) | 0.062 (4) | −0.018 (3) | −0.014 (3) | 0.005 (3) |
C33 | 0.030 (2) | 0.041 (2) | 0.046 (3) | 0.0058 (17) | 0.0080 (17) | 0.006 (2) |
C34 | 0.023 (2) | 0.060 (3) | 0.035 (2) | 0.0121 (19) | 0.0004 (15) | 0.010 (2) |
Geometric parameters (Å, º) top
Cd1—N1 | 2.372 (5) | C10—C15 | 1.374 (8) |
Cd1—N3 | 2.362 (5) | C11—C12 | 1.379 (7) |
Cd1—O1i | 2.455 (4) | C11—H11 | 0.9300 |
Cd1—O2i | 2.409 (5) | C12—C13 | 1.376 (9) |
Cd1—O3ii | 2.389 (4) | C12—H12 | 0.9300 |
Cd1—O4ii | 2.423 (5) | C13—C14 | 1.36 (1) |
Cd1—O1W | 2.313 (2) | C13—H13 | 0.9300 |
O1—C17 | 1.251 (6) | C14—C15 | 1.405 (9) |
O2—C17 | 1.236 (7) | C14—H14 | 0.9300 |
O3—C34 | 1.254 (6) | C15—H15 | 0.9300 |
O4—C34 | 1.228 (7) | C16—C17 | 1.536 (6) |
Cd1—C17i | 2.744 (4) | C16—H16A | 0.9700 |
Cd1—C34ii | 2.734 (4) | C16—H16B | 0.9700 |
N1—C1 | 1.306 (7) | C17—Cd1ii | 2.744 (4) |
N1—C2 | 1.399 (7) | C18—H18 | 0.9300 |
N2—C1 | 1.346 (5) | C19—C26 | 1.358 (6) |
N2—C9 | 1.390 (5) | C19—C20 | 1.469 (6) |
N2—C16 | 1.451 (6) | C20—C21 | 1.385 (6) |
N3—C18 | 1.313 (7) | C20—C25 | 1.395 (6) |
N3—C19 | 1.394 (7) | C21—C22 | 1.378 (9) |
N4—C18 | 1.343 (5) | C21—H21 | 0.9300 |
N4—C26 | 1.366 (6) | C22—C23 | 1.41 (1) |
N4—C33 | 1.456 (5) | C22—H22 | 0.9300 |
O1—Cd1ii | 2.455 (4) | C23—C24 | 1.37 (1) |
O2—Cd1ii | 2.409 (5) | C23—H23 | 0.9300 |
O3—Cd1i | 2.389 (4) | C24—C25 | 1.388 (8) |
O4—Cd1i | 2.423 (5) | C24—H24 | 0.9300 |
O1W—H1W1 | 0.85 (4) | C25—H25 | 0.9300 |
O1W—H1W2 | 0.85 (4) | C26—C27 | 1.479 (7) |
C1—H1 | 0.9300 | C27—C28 | 1.387 (7) |
C2—C3 | 1.462 (6) | C27—C32 | 1.376 (8) |
C2—C9 | 1.375 (6) | C28—C29 | 1.394 (7) |
C3—C4 | 1.401 (6) | C28—H28 | 0.9300 |
C3—C8 | 1.395 (6) | C29—C30 | 1.364 (9) |
C4—C5 | 1.39 (1) | C29—H29 | 0.9300 |
C4—H4 | 0.9300 | C30—C31 | 1.377 (9) |
C5—C6 | 1.34 (1) | C30—H30 | 0.9300 |
C5—H5 | 0.9300 | C31—C32 | 1.401 (8) |
C6—C7 | 1.398 (9) | C31—H31 | 0.9300 |
C6—H6 | 0.9300 | C32—H32 | 0.9300 |
C7—C8 | 1.373 (8) | C33—C34 | 1.523 (6) |
C7—H7 | 0.9300 | C33—H33A | 0.9700 |
C8—H8 | 0.9300 | C33—H33B | 0.9700 |
C9—C10 | 1.481 (6) | C34—Cd1i | 2.734 (4) |
C10—C11 | 1.384 (7) | ||
N1—Cd1—O1i | 108.48 (17) | C8—C3—C4 | 118.7 (4) |
N1—Cd1—O2i | 93.2 (2) | C8—C7—C6 | 120.4 (6) |
N1—Cd1—O3ii | 83.78 (16) | C8—C7—H7 | 119.8 |
N1—Cd1—O4ii | 83.86 (11) | C9—N2—C16 | 128.1 (4) |
N3—Cd1—N1 | 164.03 (12) | C9—C2—N1 | 109.1 (4) |
N3—Cd1—O1i | 83.64 (17) | C9—C2—C3 | 130.1 (4) |
N3—Cd1—O2i | 85.63 (11) | C10—C11—H11 | 120.1 |
N3—Cd1—O3ii | 107.43 (17) | C10—C15—C14 | 119.3 (6) |
N3—Cd1—O4ii | 93.5 (2) | C10—C15—H15 | 120.4 |
O2i—Cd1—O1i | 53.86 (16) | C11—C10—C9 | 120.9 (4) |
O2i—Cd1—O4ii | 166.19 (12) | C11—C12—H12 | 119.8 |
O3ii—Cd1—O1i | 88.57 (10) | C12—C11—C10 | 119.8 (5) |
O3ii—Cd1—O2i | 139.25 (16) | C12—C11—H11 | 120.1 |
O3ii—Cd1—O4ii | 53.97 (15) | C12—C13—H13 | 120.0 |
O4ii—Cd1—O1i | 139.79 (15) | C13—C12—C11 | 120.4 (5) |
O1W—Cd1—N1 | 81.6 (2) | C13—C12—H12 | 119.8 |
O1W—Cd1—N3 | 82.4 (2) | C13—C14—C15 | 120.4 (6) |
O1W—Cd1—O1i | 135.48 (14) | C13—C14—H14 | 119.8 |
O1W—Cd1—O2i | 83.0 (2) | C14—C13—C12 | 120.1 (5) |
O1W—Cd1—O3ii | 135.95 (14) | C14—C13—H13 | 120.0 |
O1W—Cd1—O4ii | 83.2 (2) | C14—C15—H15 | 120.4 |
Cd1—O1W—H1W1 | 129 (4) | C15—C10—C11 | 120.0 (5) |
Cd1—O1W—H1W2 | 116 (4) | C15—C10—C9 | 119.1 (5) |
N1—Cd1—C17i | 102.14 (15) | C15—C14—H14 | 119.8 |
N1—Cd1—C34ii | 82.56 (15) | C16—C17—Cd1ii | 179.5 (4) |
N1—C1—N2 | 112.1 (4) | C17—O1—Cd1ii | 89.4 (3) |
N1—C1—H1 | 123.9 | C17—O2—Cd1ii | 91.9 (4) |
N1—C2—C3 | 120.8 (4) | C17—C16—H16A | 109.4 |
N2—C1—H1 | 123.9 | C17—C16—H16B | 109.4 |
N2—C9—C10 | 123.1 (4) | C18—N3—Cd1 | 114.4 (4) |
N2—C16—C17 | 111.0 (4) | C18—N3—C19 | 104.9 (5) |
N2—C16—H16A | 109.4 | C18—N4—C26 | 106.8 (4) |
N2—C16—H16B | 109.4 | C18—N4—C33 | 123.2 (4) |
N3—Cd1—C17i | 83.84 (16) | C19—N3—Cd1 | 136.8 (4) |
N3—Cd1—C34ii | 102.08 (16) | C19—C26—N4 | 106.8 (4) |
N3—C18—N4 | 112.4 (4) | C19—C26—C27 | 130.7 (4) |
N3—C18—H18 | 123.8 | C20—C21—H21 | 119.1 |
N3—C19—C20 | 120.2 (4) | C20—C25—H25 | 119.8 |
N4—C18—H18 | 123.8 | C21—C20—C19 | 120.8 (4) |
N4—C26—C27 | 122.5 (4) | C21—C20—C25 | 118.6 (4) |
N4—C33—C34 | 111.0 (4) | C21—C22—C23 | 118.7 (7) |
N4—C33—H33A | 109.4 | C21—C22—H22 | 120.7 |
N4—C33—H33B | 109.4 | C25—C20—C19 | 120.5 (4) |
O1i—Cd1—C17i | 27.11 (14) | C22—C21—C20 | 121.8 (6) |
O1i—Cd1—C34ii | 114.92 (13) | C22—C21—H21 | 119.1 |
O1—C17—Cd1ii | 63.5 (3) | C22—C23—H23 | 119.9 |
O1—C17—C16 | 116.9 (5) | C23—C22—H22 | 120.7 |
O2i—Cd1—C17i | 26.75 (17) | C23—C24—C25 | 120.4 (7) |
O2i—Cd1—C34ii | 166.07 (18) | C23—C24—H24 | 119.8 |
O2—C17—O1 | 124.8 (5) | C24—C23—C22 | 120.2 (6) |
O2—C17—Cd1ii | 61.3 (3) | C24—C23—H23 | 119.9 |
O2—C17—C16 | 118.3 (4) | C24—C25—C20 | 120.3 (6) |
O3ii—Cd1—C17i | 114.48 (13) | C24—C25—H25 | 119.8 |
O3ii—Cd1—C34ii | 27.28 (13) | C25—C24—H24 | 119.8 |
O3—C34—Cd1i | 60.9 (3) | C26—N4—C33 | 129.7 (4) |
O3—C34—C33 | 117.1 (5) | C26—C19—N3 | 109.0 (4) |
O4ii—Cd1—C17i | 166.79 (17) | C26—C19—C20 | 130.8 (4) |
O4ii—Cd1—C34ii | 26.70 (16) | C27—C28—C29 | 120.1 (5) |
O4—C34—Cd1i | 62.4 (3) | C27—C28—H28 | 120.0 |
O4—C34—O3 | 123.2 (5) | C27—C32—C31 | 120.7 (7) |
O4—C34—C33 | 119.6 (5) | C27—C32—H32 | 119.6 |
O1W—Cd1—C17i | 109.17 (17) | C28—C27—C26 | 121.3 (5) |
O1W—Cd1—C34ii | 109.29 (17) | C28—C29—H29 | 119.9 |
C1—N1—Cd1 | 115.5 (4) | C29—C28—H28 | 120.0 |
C1—N1—C2 | 105.9 (4) | C29—C30—C31 | 120.8 (5) |
C1—N2—C9 | 107.6 (3) | C29—C30—H30 | 119.6 |
C1—N2—C16 | 124.0 (4) | C30—C29—C28 | 120.1 (6) |
C2—N1—Cd1 | 134.1 (3) | C30—C29—H29 | 119.9 |
C2—C9—N2 | 105.3 (4) | C30—C31—C32 | 119.1 (6) |
C2—C9—C10 | 131.6 (4) | C30—C31—H31 | 120.5 |
C3—C4—H4 | 120.2 | C31—C30—H30 | 119.6 |
C3—C8—H8 | 120.0 | C31—C32—H32 | 119.6 |
C4—C3—C2 | 119.5 (4) | C32—C27—C28 | 119.2 (6) |
C4—C5—H5 | 119.3 | C32—C27—C26 | 119.5 (5) |
C5—C4—C3 | 119.6 (6) | C32—C31—H31 | 120.5 |
C5—C4—H4 | 120.2 | C33—C34—Cd1i | 177.8 (4) |
C5—C6—C7 | 119.7 (6) | C34ii—Cd1—C17i | 141.53 (13) |
C5—C6—H6 | 120.1 | C34—O3—Cd1i | 91.9 (3) |
C6—C5—C4 | 121.4 (6) | C34—O4—Cd1i | 90.9 (4) |
C6—C5—H5 | 119.3 | C34—C33—H33A | 109.4 |
C6—C7—H7 | 119.8 | C34—C33—H33B | 109.4 |
C7—C6—H6 | 120.1 | H1W1—O1W—H1W2 | 109 (5) |
C7—C8—C3 | 120.1 (5) | H16A—C16—H16B | 108.0 |
C7—C8—H8 | 120.0 | H33A—C33—H33B | 108.0 |
C8—C3—C2 | 121.8 (4) | ||
Cd1—N1—C1—N2 | −159.2 (3) | C3—C2—C9—N2 | 179.5 (4) |
Cd1—N1—C2—C3 | −25.7 (7) | C3—C2—C9—C10 | 1.8 (8) |
Cd1—N1—C2—C9 | 154.3 (4) | C3—C4—C5—C6 | 1.5 (9) |
Cd1—N3—C18—N4 | −161.9 (3) | C4—C3—C8—C7 | −0.7 (8) |
Cd1—N3—C19—C20 | −23.8 (8) | C4—C5—C6—C7 | −2.2 (10) |
Cd1—N3—C19—C26 | 155.6 (5) | C5—C6—C7—C8 | 1.4 (11) |
Cd1ii—O1—C17—O2 | −0.6 (5) | C6—C7—C8—C3 | 0.0 (10) |
Cd1ii—O1—C17—C16 | −179.7 (3) | C8—C3—C4—C5 | 0.0 (7) |
Cd1ii—O2—C17—O1 | 0.6 (5) | C9—N2—C1—N1 | −1.0 (6) |
Cd1ii—O2—C17—C16 | 179.7 (3) | C9—N2—C16—C17 | −114.1 (5) |
Cd1i—O3—C34—O4 | −2.1 (5) | C9—C2—C3—C4 | 141.5 (5) |
Cd1i—O3—C34—C33 | 179.1 (3) | C9—C2—C3—C8 | −39.8 (7) |
Cd1i—O4—C34—O3 | 2.0 (5) | C9—C10—C11—C12 | 179.6 (5) |
Cd1i—O4—C34—C33 | −179.1 (4) | C9—C10—C15—C14 | −179.6 (5) |
N1—Cd1—N3—C18 | 44.1 (11) | C10—C11—C12—C13 | −1.2 (9) |
N1—Cd1—N3—C19 | −109.6 (9) | C11—C10—C15—C14 | −1.0 (9) |
N1—C2—C3—C4 | −38.5 (6) | C11—C12—C13—C14 | 1.4 (9) |
N1—C2—C3—C8 | 140.3 (5) | C12—C13—C14—C15 | −1.5 (10) |
N1—C2—C9—N2 | −0.6 (5) | C13—C14—C15—C10 | 1.3 (10) |
N1—C2—C9—C10 | −178.2 (5) | C15—C10—C11—C12 | 1.0 (8) |
N2—C9—C10—C11 | −61.9 (6) | C16—N2—C9—C2 | 174.5 (4) |
N2—C9—C10—C15 | 116.7 (5) | C16—N2—C9—C10 | −7.7 (7) |
N2—C16—C17—O1 | −139.3 (4) | C16—N2—C1—N1 | −174.8 (4) |
N2—C16—C17—O2 | 41.5 (6) | C17i—Cd1—N1—C1 | 150.2 (4) |
N3—Cd1—N1—C1 | 39.6 (11) | C17i—Cd1—N1—C2 | −2.3 (6) |
N3—Cd1—N1—C2 | −112.9 (8) | C17i—Cd1—N3—C18 | −69.0 (4) |
N3—C19—C20—C21 | −36.9 (6) | C17i—Cd1—N3—C19 | 137.4 (6) |
N3—C19—C20—C25 | 144.0 (5) | C18—N3—C19—C20 | −179.1 (4) |
N3—C19—C26—N4 | −0.4 (5) | C18—N3—C19—C26 | 0.4 (6) |
N3—C19—C26—C27 | −179.4 (5) | C18—N4—C26—C19 | 0.3 (5) |
N4—C26—C27—C28 | −61.7 (6) | C18—N4—C26—C27 | 179.4 (4) |
N4—C26—C27—C32 | 118.0 (6) | C18—N4—C33—C34 | 63.5 (6) |
N4—C33—C34—O3 | −144.8 (4) | C19—N3—C18—N4 | −0.2 (6) |
N4—C33—C34—O4 | 36.3 (6) | C19—C20—C21—C22 | 179.4 (5) |
O1i—Cd1—N1—C1 | 177.6 (4) | C19—C20—C25—C24 | −179.9 (6) |
O1i—Cd1—N1—C2 | 25.1 (6) | C19—C26—C27—C28 | 117.2 (6) |
O1i—Cd1—N3—C18 | −96.2 (4) | C19—C26—C27—C32 | −63.0 (7) |
O1i—Cd1—N3—C19 | 110.1 (6) | C20—C19—C26—N4 | 179.0 (4) |
O2i—Cd1—N1—C1 | 124.8 (4) | C20—C19—C26—C27 | −0.1 (8) |
O2i—Cd1—N1—C2 | −27.7 (6) | C20—C21—C22—C23 | 1.5 (9) |
O2i—Cd1—N3—C18 | −42.2 (4) | C21—C20—C25—C24 | 0.9 (8) |
O2i—Cd1—N3—C19 | 164.2 (7) | C21—C22—C23—C24 | −1.0 (10) |
O3ii—Cd1—N1—C1 | −96.0 (4) | C22—C23—C24—C25 | 0.5 (11) |
O3ii—Cd1—N1—C2 | 111.5 (5) | C23—C24—C25—C20 | −0.5 (10) |
O3ii—Cd1—N3—C18 | 177.3 (4) | C25—C20—C21—C22 | −1.4 (7) |
O3ii—Cd1—N3—C19 | 23.6 (6) | C26—N4—C18—N3 | 0.0 (6) |
O4ii—Cd1—N1—C1 | −41.7 (4) | C26—N4—C33—C34 | −109.0 (5) |
O4ii—Cd1—N1—C2 | 165.8 (6) | C26—C19—C20—C21 | 143.8 (5) |
O4ii—Cd1—N3—C18 | 124.0 (4) | C26—C19—C20—C25 | −35.4 (7) |
O4ii—Cd1—N3—C19 | −29.6 (7) | C26—C27—C28—C29 | −179.6 (5) |
O1W—Cd1—N1—C1 | 42.3 (4) | C26—C27—C32—C31 | 179.0 (5) |
O1W—Cd1—N1—C2 | −110.2 (5) | C27—C28—C29—C30 | −1.1 (9) |
O1W—Cd1—N3—C18 | 41.4 (4) | C28—C27—C32—C31 | −1.2 (9) |
O1W—Cd1—N3—C19 | −112.3 (6) | C28—C29—C30—C31 | 2.1 (10) |
C1—N1—C2—C3 | 179.9 (4) | C29—C30—C31—C32 | −2.6 (10) |
C1—N1—C2—C9 | 0.0 (5) | C30—C31—C32—C27 | 2.2 (10) |
C1—N2—C9—C2 | 1.0 (5) | C32—C27—C28—C29 | 0.7 (8) |
C1—N2—C9—C10 | 178.9 (4) | C33—N4—C18—N3 | −174.0 (5) |
C1—N2—C16—C17 | 58.4 (6) | C33—N4—C26—C19 | 173.7 (4) |
C2—N1—C1—N2 | 0.6 (6) | C33—N4—C26—C27 | −7.1 (7) |
C2—C3—C4—C5 | 178.8 (5) | C34ii—Cd1—N1—C1 | −68.6 (4) |
C2—C3—C8—C7 | −179.5 (6) | C34ii—Cd1—N1—C2 | 138.9 (5) |
C2—C9—C10—C11 | 115.4 (6) | C34ii—Cd1—N3—C18 | 149.6 (4) |
C2—C9—C10—C15 | −66.0 (7) | C34ii—Cd1—N3—C19 | −4.1 (6) |
Symmetry codes: (i) x+1/2, −y+1, z; (ii) x−1/2, −y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O1iii | 0.85 (4) | 1.86 (5) | 2.673 (5) | 160 (6) |
O1W—H1W2···O3iv | 0.85 (4) | 1.96 (4) | 2.665 (5) | 140 (5) |
Symmetry codes: (iii) x+1/2, −y, z; (iv) x−1/2, −y, z. |
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