The synthesis and crystal structure of a coordination polymer composed of
β-diketonato zinc(II) [Zn(dbm)
2] and triarylamine-based bridging ligands (T3PyA) is reported. The asymmetric unit in the crystal consists of two independent halves of Zn(dbm)
2, one T3PyA and one solvate THF. Each Zn
II atom is located on an inversion centre and adopts an elongated octahedral coordination geometry. In the crystal, the coordination polymer chains are linked
via C—H

π interactions into a three-dimensional framework.
Supporting information
CCDC reference: 1951564
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean
(C-C) = 0.004 Å
- Disorder in solvent or counterion
- R factor = 0.058
- wR factor = 0.128
- Data-to-parameter ratio = 17.2
checkCIF/PLATON results
No syntax errors found
Datablock: I
Alert level B
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 16 Note
| Author Response:
As described in Refinement section,
15 reflections were affected by the beam stop and there was one outlier
(\=3 1 1). They were omitted from cycles of refinement.
Still, the completeness of the data collection is 0.996.
We consider that the missing reflections dose not affect refinment of the
structure.
|
Alert level C
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 13.235 Check
| Author Response:
We examined about the cause of this Alert, but could not find it.
We consider that the Alert is not so serious problem...
|
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.895 Check
| Author Response:
We examined about the cause of this Alert, but could not find it.
We consider that the Alert is not so serious problem...
|
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 3 Report
| Author Response:
The completeness of the data collection is 0.996.
We consider that the missing reflections dose not affect refinment of the
structure.
|
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 10 Note
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 5 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 2 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O7A 107.2 Degree
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O7B 108.1 Degree
PLAT794_ALERT_5_G Tentative Bond Valency for Zn1 (II) . 2.10 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Zn2 (II) . 2.05 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 10 Note
PLAT882_ALERT_1_G No Datum for _diffrn_reflns_av_unetI/netI ...... Please Do !
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 26 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 4 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
15 ALERT level G = General information/check it is not something unexpected
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
5 ALERT type 3 Indicator that the structure quality may be low
5 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku, 2006); cell refinement: RAPID-AUTO (Rigaku, 2006); data reduction: RAPID-AUTO (Rigaku, 2006); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: CrystalStructure (Rigaku, 2016).
catena-Poly[[[bis(3-oxo-1,3-diphenylprop-1-enolato-
κ2O,
O')zinc(II)]-µ
2-tris[4-(pyridin-3-yl)phenyl]amine-
κ2N:
N'] tetrahydrofuran monosolvate]
top
Crystal data top
[Zn(C15H11O2)2(C33H24N4)]·C4H8O | F(000) = 2216.00 |
Mr = 1060.53 | Dx = 1.315 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71075 Å |
a = 27.2823 (14) Å | Cell parameters from 32853 reflections |
b = 19.7693 (12) Å | θ = 3.0–27.5° |
c = 9.9674 (5) Å | µ = 0.52 mm−1 |
β = 94.614 (7)° | T = 193 K |
V = 5358.5 (5) Å3 | Block, colorless |
Z = 4 | 0.20 × 0.20 × 0.10 mm |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 8421 reflections with F2 > 2.0σ(F2) |
Detector resolution: 10.000 pixels mm-1 | Rint = 0.083 |
ω scans | θmax = 27.5°, θmin = 3.0° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −35→33 |
Tmin = 0.669, Tmax = 0.950 | k = −25→25 |
51154 measured reflections | l = −12→12 |
12244 independent reflections | |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.058 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.128 | H-atom parameters constrained |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0403P)2 + 4.506P] where P = (Fo2 + 2Fc2)/3 |
12244 reflections | (Δ/σ)max < 0.001 |
713 parameters | Δρmax = 0.51 e Å−3 |
10 restraints | Δρmin = −0.55 e Å−3 |
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. |
Refinement. Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F2.
R-factor (gt) are based on F. The threshold expression of
F2 > 2.0 sigma(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Zn1 | 0.5000 | 0.5000 | 1.0000 | 0.02737 (11) | |
Zn2 | 0.0000 | 0.5000 | 0.5000 | 0.02745 (11) | |
O3 | 0.46823 (7) | 0.41755 (9) | 0.90263 (18) | 0.0343 (4) | |
O4 | 0.45865 (7) | 0.56001 (9) | 0.86625 (17) | 0.0307 (4) | |
O5 | 0.06591 (7) | 0.50291 (10) | 0.41611 (18) | 0.0329 (4) | |
O6 | −0.03477 (7) | 0.53567 (9) | 0.32255 (18) | 0.0304 (4) | |
N8 | 0.21836 (8) | 0.75706 (11) | 1.0755 (2) | 0.0303 (5) | |
N9 | 0.43981 (8) | 0.50191 (11) | 1.1341 (2) | 0.0302 (5) | |
N10 | 0.00979 (8) | 0.60638 (11) | 0.5743 (2) | 0.0308 (5) | |
N11 | 0.24217 (12) | 1.13638 (14) | 1.3238 (3) | 0.0608 (9) | |
C12 | 0.40705 (12) | 0.33603 (15) | 0.6141 (3) | 0.0412 (7) | |
H12 | 0.3861 | 0.3717 | 0.5807 | 0.049* | |
C13 | 0.40264 (14) | 0.27253 (17) | 0.5561 (3) | 0.0517 (9) | |
H13 | 0.3790 | 0.2649 | 0.4824 | 0.062* | |
C14 | 0.43237 (13) | 0.22048 (16) | 0.6048 (4) | 0.0535 (9) | |
H14 | 0.4299 | 0.1772 | 0.5634 | 0.064* | |
C15 | 0.46578 (13) | 0.23118 (16) | 0.7136 (4) | 0.0526 (9) | |
H15 | 0.4858 | 0.1949 | 0.7487 | 0.063* | |
C16 | 0.47034 (11) | 0.29448 (15) | 0.7719 (3) | 0.0413 (7) | |
H16 | 0.4932 | 0.3014 | 0.8477 | 0.050* | |
C17 | 0.44182 (10) | 0.34795 (13) | 0.7208 (3) | 0.0310 (6) | |
C18 | 0.45079 (10) | 0.41676 (14) | 0.7820 (3) | 0.0304 (6) | |
C19 | 0.44048 (10) | 0.47457 (14) | 0.7012 (3) | 0.0314 (6) | |
H19 | 0.4296 | 0.4675 | 0.6093 | 0.038* | |
C20 | 0.44503 (9) | 0.54118 (13) | 0.7465 (3) | 0.0274 (6) | |
C21 | 0.43292 (9) | 0.59851 (13) | 0.6508 (3) | 0.0264 (6) | |
C22 | 0.41197 (10) | 0.65671 (14) | 0.6995 (3) | 0.0328 (6) | |
H22 | 0.4040 | 0.6584 | 0.7905 | 0.039* | |
C23 | 0.40258 (12) | 0.71197 (15) | 0.6173 (3) | 0.0441 (8) | |
H23 | 0.3871 | 0.7509 | 0.6505 | 0.053* | |
C24 | 0.41568 (14) | 0.71056 (18) | 0.4867 (4) | 0.0576 (10) | |
H24 | 0.4101 | 0.7491 | 0.4306 | 0.069* | |
C25 | 0.43677 (14) | 0.65346 (18) | 0.4373 (3) | 0.0541 (9) | |
H25 | 0.4457 | 0.6528 | 0.3471 | 0.065* | |
C26 | 0.44509 (11) | 0.59711 (16) | 0.5176 (3) | 0.0384 (7) | |
H26 | 0.4591 | 0.5575 | 0.4823 | 0.046* | |
C27 | 0.13575 (10) | 0.51169 (13) | 0.1293 (3) | 0.0322 (6) | |
H27 | 0.1099 | 0.5097 | 0.0597 | 0.039* | |
C28 | 0.18406 (11) | 0.50517 (15) | 0.0978 (3) | 0.0389 (7) | |
H28 | 0.1911 | 0.4978 | 0.0072 | 0.047* | |
C29 | 0.22161 (11) | 0.50935 (16) | 0.1968 (4) | 0.0449 (8) | |
H29 | 0.2547 | 0.5051 | 0.1749 | 0.054* | |
C30 | 0.21144 (11) | 0.51977 (18) | 0.3292 (4) | 0.0480 (8) | |
H30 | 0.2376 | 0.5236 | 0.3978 | 0.058* | |
C31 | 0.16317 (10) | 0.52457 (15) | 0.3615 (3) | 0.0374 (7) | |
H31 | 0.1563 | 0.5303 | 0.4527 | 0.045* | |
C32 | 0.12475 (10) | 0.52116 (13) | 0.2621 (3) | 0.0284 (6) | |
C33 | 0.07303 (10) | 0.52595 (13) | 0.3015 (3) | 0.0279 (6) | |
C34 | 0.03721 (10) | 0.55579 (14) | 0.2102 (3) | 0.0304 (6) | |
H34 | 0.0486 | 0.5761 | 0.1320 | 0.037* | |
C35 | −0.01330 (9) | 0.55847 (13) | 0.2236 (3) | 0.0263 (6) | |
C36 | −0.04605 (10) | 0.59145 (13) | 0.1145 (3) | 0.0283 (6) | |
C37 | −0.09199 (10) | 0.61582 (15) | 0.1451 (3) | 0.0346 (6) | |
H37 | −0.1020 | 0.6103 | 0.2336 | 0.042* | |
C38 | −0.12305 (11) | 0.64781 (15) | 0.0484 (3) | 0.0412 (7) | |
H38 | −0.1540 | 0.6643 | 0.0711 | 0.049* | |
C39 | −0.10916 (11) | 0.65585 (16) | −0.0810 (3) | 0.0439 (8) | |
H39 | −0.1302 | 0.6784 | −0.1470 | 0.053* | |
C40 | −0.06450 (12) | 0.63083 (16) | −0.1134 (3) | 0.0420 (7) | |
H40 | −0.0551 | 0.6353 | −0.2027 | 0.050* | |
C41 | −0.03314 (10) | 0.59917 (14) | −0.0170 (3) | 0.0339 (6) | |
H41 | −0.0024 | 0.5825 | −0.0408 | 0.041* | |
C42 | 0.25467 (9) | 0.70554 (13) | 1.1048 (3) | 0.0277 (6) | |
C43 | 0.27359 (10) | 0.66926 (14) | 1.0018 (3) | 0.0308 (6) | |
H43 | 0.2615 | 0.6770 | 0.9111 | 0.037* | |
C44 | 0.31018 (10) | 0.62179 (14) | 1.0312 (3) | 0.0301 (6) | |
H44 | 0.3236 | 0.5981 | 0.9597 | 0.036* | |
C45 | 0.32775 (9) | 0.60808 (13) | 1.1632 (3) | 0.0268 (6) | |
C46 | 0.30764 (10) | 0.64398 (14) | 1.2660 (3) | 0.0310 (6) | |
H46 | 0.3188 | 0.6353 | 1.3571 | 0.037* | |
C47 | 0.27148 (10) | 0.69210 (14) | 1.2365 (3) | 0.0301 (6) | |
H47 | 0.2581 | 0.7161 | 1.3076 | 0.036* | |
C48 | 0.17551 (9) | 0.74194 (13) | 0.9924 (3) | 0.0258 (5) | |
C49 | 0.15424 (10) | 0.78918 (13) | 0.9014 (3) | 0.0299 (6) | |
H49 | 0.1680 | 0.8332 | 0.8976 | 0.036* | |
C50 | 0.11354 (10) | 0.77273 (13) | 0.8170 (3) | 0.0307 (6) | |
H50 | 0.0997 | 0.8058 | 0.7559 | 0.037* | |
C51 | 0.09207 (9) | 0.70849 (13) | 0.8189 (3) | 0.0266 (6) | |
C52 | 0.11303 (9) | 0.66233 (13) | 0.9123 (3) | 0.0288 (6) | |
H52 | 0.0990 | 0.6185 | 0.9170 | 0.035* | |
C53 | 0.15362 (10) | 0.67833 (13) | 0.9983 (3) | 0.0286 (6) | |
H53 | 0.1667 | 0.6459 | 1.0617 | 0.034* | |
C54 | 0.22980 (9) | 0.82375 (13) | 1.1193 (3) | 0.0267 (6) | |
C55 | 0.27766 (9) | 0.84818 (13) | 1.1208 (3) | 0.0287 (6) | |
H55 | 0.3027 | 0.8203 | 1.0893 | 0.034* | |
C56 | 0.28929 (10) | 0.91228 (14) | 1.1673 (3) | 0.0300 (6) | |
H56 | 0.3222 | 0.9280 | 1.1662 | 0.036* | |
C57 | 0.25386 (10) | 0.95476 (13) | 1.2162 (3) | 0.0281 (6) | |
C58 | 0.20597 (10) | 0.92973 (13) | 1.2127 (3) | 0.0302 (6) | |
H58 | 0.1809 | 0.9576 | 1.2439 | 0.036* | |
C59 | 0.19376 (10) | 0.86593 (14) | 1.1655 (3) | 0.0295 (6) | |
H59 | 0.1607 | 0.8506 | 1.1643 | 0.035* | |
C60 | 0.36486 (9) | 0.55430 (13) | 1.1920 (3) | 0.0265 (6) | |
C61 | 0.40591 (10) | 0.55061 (13) | 1.1191 (3) | 0.0290 (6) | |
H61 | 0.4102 | 0.5849 | 1.0544 | 0.035* | |
C62 | 0.43328 (11) | 0.45340 (14) | 1.2257 (3) | 0.0338 (6) | |
H62 | 0.4569 | 0.4181 | 1.2373 | 0.041* | |
C63 | 0.39405 (11) | 0.45289 (15) | 1.3029 (3) | 0.0381 (7) | |
H63 | 0.3905 | 0.4177 | 1.3663 | 0.046* | |
C64 | 0.35945 (10) | 0.50436 (15) | 1.2875 (3) | 0.0346 (6) | |
H64 | 0.3324 | 0.5054 | 1.3418 | 0.041* | |
C65 | 0.05086 (10) | 0.69018 (13) | 0.7199 (3) | 0.0294 (6) | |
C66 | 0.04572 (9) | 0.62529 (13) | 0.6664 (3) | 0.0289 (6) | |
H66 | 0.0692 | 0.5922 | 0.6972 | 0.035* | |
C67 | −0.02290 (11) | 0.65327 (15) | 0.5312 (3) | 0.0383 (7) | |
H67 | −0.0488 | 0.6408 | 0.4665 | 0.046* | |
C68 | −0.02076 (12) | 0.71905 (16) | 0.5767 (3) | 0.0450 (8) | |
H68 | −0.0444 | 0.7512 | 0.5424 | 0.054* | |
C69 | 0.01594 (11) | 0.73772 (15) | 0.6722 (3) | 0.0392 (7) | |
H69 | 0.0175 | 0.7828 | 0.7056 | 0.047* | |
C70 | 0.26721 (11) | 1.02246 (14) | 1.2723 (3) | 0.0339 (6) | |
C71 | 0.23316 (13) | 1.07453 (16) | 1.2725 (3) | 0.0464 (8) | |
H71 | 0.2009 | 1.0657 | 1.2332 | 0.056* | |
C72 | 0.28771 (15) | 1.14791 (19) | 1.3772 (4) | 0.0627 (11) | |
H72 | 0.2950 | 1.1912 | 1.4152 | 0.075* | |
C73 | 0.32479 (14) | 1.10082 (18) | 1.3806 (4) | 0.0545 (9) | |
H73 | 0.3569 | 1.1117 | 1.4184 | 0.065* | |
C74 | 0.31441 (12) | 1.03756 (16) | 1.3278 (3) | 0.0418 (7) | |
H74 | 0.3395 | 1.0042 | 1.3294 | 0.050* | |
O7A | 0.30876 (19) | 0.3309 (4) | 0.3809 (5) | 0.0718 (15) | 0.631 (7) |
C75A | 0.2656 (4) | 0.3526 (8) | 0.4433 (8) | 0.071 (2) | 0.631 (7) |
H75A | 0.2644 | 0.4026 | 0.4491 | 0.085* | 0.631 (7) |
H75B | 0.2651 | 0.3335 | 0.5350 | 0.085* | 0.631 (7) |
C76A | 0.2224 (4) | 0.3257 (8) | 0.3513 (9) | 0.071 (2) | 0.631 (7) |
H76A | 0.2103 | 0.2824 | 0.3859 | 0.085* | 0.631 (7) |
H76B | 0.1949 | 0.3587 | 0.3443 | 0.085* | 0.631 (7) |
C77A | 0.2426 (3) | 0.3159 (7) | 0.2184 (9) | 0.064 (2) | 0.631 (7) |
H77A | 0.2273 | 0.3479 | 0.1511 | 0.076* | 0.631 (7) |
H77B | 0.2366 | 0.2692 | 0.1854 | 0.076* | 0.631 (7) |
C78A | 0.2966 (4) | 0.3293 (12) | 0.2427 (12) | 0.072 (3) | 0.631 (7) |
H78A | 0.3154 | 0.2932 | 0.2010 | 0.087* | 0.631 (7) |
H78B | 0.3049 | 0.3731 | 0.2020 | 0.087* | 0.631 (7) |
O7B | 0.3004 (4) | 0.3737 (6) | 0.3829 (10) | 0.0718 (15) | 0.369 (7) |
C75B | 0.2723 (7) | 0.3464 (15) | 0.4837 (14) | 0.071 (2) | 0.369 (7) |
H75C | 0.2667 | 0.3807 | 0.5533 | 0.085* | 0.369 (7) |
H75D | 0.2890 | 0.3067 | 0.5274 | 0.085* | 0.369 (7) |
C76B | 0.2240 (7) | 0.3260 (16) | 0.4069 (17) | 0.071 (2) | 0.369 (7) |
H76C | 0.2128 | 0.2816 | 0.4389 | 0.085* | 0.369 (7) |
H76D | 0.1982 | 0.3601 | 0.4196 | 0.085* | 0.369 (7) |
C77B | 0.2343 (7) | 0.3219 (14) | 0.2619 (18) | 0.064 (2) | 0.369 (7) |
H77C | 0.2140 | 0.3549 | 0.2071 | 0.076* | 0.369 (7) |
H77D | 0.2276 | 0.2759 | 0.2257 | 0.076* | 0.369 (7) |
C78B | 0.2879 (8) | 0.339 (2) | 0.263 (2) | 0.072 (3) | 0.369 (7) |
H78C | 0.3077 | 0.2970 | 0.2592 | 0.087* | 0.369 (7) |
H78D | 0.2940 | 0.3674 | 0.1845 | 0.087* | 0.369 (7) |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Zn1 | 0.0355 (2) | 0.0210 (2) | 0.0252 (2) | 0.00777 (19) | −0.00072 (18) | −0.00111 (18) |
Zn2 | 0.0287 (2) | 0.0261 (2) | 0.0277 (2) | −0.00193 (19) | 0.00256 (18) | 0.00102 (19) |
O3 | 0.0497 (12) | 0.0221 (10) | 0.0298 (10) | 0.0016 (9) | −0.0045 (9) | 0.0008 (8) |
O4 | 0.0418 (11) | 0.0241 (10) | 0.0253 (9) | 0.0101 (8) | −0.0045 (8) | −0.0023 (8) |
O5 | 0.0307 (9) | 0.0352 (11) | 0.0329 (10) | −0.0002 (9) | 0.0039 (8) | 0.0035 (9) |
O6 | 0.0299 (10) | 0.0306 (11) | 0.0306 (10) | −0.0008 (8) | 0.0020 (8) | 0.0031 (8) |
N8 | 0.0307 (12) | 0.0192 (11) | 0.0399 (13) | 0.0023 (9) | −0.0033 (10) | −0.0039 (10) |
N9 | 0.0360 (12) | 0.0222 (11) | 0.0322 (11) | 0.0076 (10) | 0.0006 (10) | −0.0010 (10) |
N10 | 0.0322 (12) | 0.0273 (12) | 0.0323 (12) | −0.0003 (10) | −0.0010 (10) | −0.0013 (10) |
N11 | 0.067 (2) | 0.0284 (15) | 0.090 (2) | −0.0033 (14) | 0.0235 (18) | −0.0145 (15) |
C12 | 0.0544 (19) | 0.0268 (16) | 0.0416 (17) | −0.0041 (14) | −0.0021 (15) | 0.0012 (13) |
C13 | 0.073 (2) | 0.0350 (18) | 0.0444 (18) | −0.0114 (17) | −0.0111 (18) | −0.0035 (15) |
C14 | 0.071 (2) | 0.0231 (16) | 0.066 (2) | −0.0053 (16) | 0.004 (2) | −0.0109 (16) |
C15 | 0.053 (2) | 0.0221 (16) | 0.081 (3) | 0.0039 (14) | −0.0039 (19) | −0.0039 (16) |
C16 | 0.0415 (17) | 0.0243 (15) | 0.0567 (19) | −0.0017 (13) | −0.0043 (15) | −0.0005 (14) |
C17 | 0.0374 (15) | 0.0202 (13) | 0.0356 (15) | −0.0025 (11) | 0.0043 (13) | 0.0009 (11) |
C18 | 0.0338 (14) | 0.0231 (14) | 0.0342 (15) | 0.0035 (11) | 0.0025 (12) | −0.0015 (11) |
C19 | 0.0411 (16) | 0.0254 (14) | 0.0266 (13) | 0.0020 (12) | −0.0038 (12) | 0.0004 (11) |
C20 | 0.0274 (13) | 0.0245 (14) | 0.0305 (14) | 0.0025 (11) | 0.0034 (12) | 0.0017 (11) |
C21 | 0.0262 (13) | 0.0228 (13) | 0.0295 (13) | −0.0024 (11) | −0.0016 (11) | 0.0023 (11) |
C22 | 0.0366 (15) | 0.0253 (15) | 0.0355 (15) | 0.0009 (12) | −0.0028 (13) | 0.0019 (12) |
C23 | 0.0529 (19) | 0.0234 (16) | 0.053 (2) | 0.0018 (14) | −0.0120 (16) | 0.0046 (14) |
C24 | 0.081 (3) | 0.0334 (19) | 0.055 (2) | −0.0125 (18) | −0.0185 (19) | 0.0205 (16) |
C25 | 0.081 (3) | 0.049 (2) | 0.0326 (16) | −0.0166 (19) | 0.0001 (17) | 0.0128 (15) |
C26 | 0.0490 (18) | 0.0347 (17) | 0.0319 (15) | −0.0063 (14) | 0.0062 (14) | 0.0018 (13) |
C27 | 0.0342 (14) | 0.0247 (15) | 0.0379 (15) | 0.0009 (11) | 0.0036 (13) | 0.0044 (11) |
C28 | 0.0400 (16) | 0.0296 (16) | 0.0489 (17) | −0.0017 (13) | 0.0153 (14) | 0.0032 (14) |
C29 | 0.0298 (15) | 0.0380 (19) | 0.068 (2) | −0.0031 (13) | 0.0109 (15) | 0.0005 (16) |
C30 | 0.0321 (16) | 0.055 (2) | 0.056 (2) | −0.0032 (14) | −0.0022 (15) | −0.0050 (16) |
C31 | 0.0328 (15) | 0.0380 (16) | 0.0413 (16) | −0.0035 (13) | 0.0032 (13) | −0.0050 (13) |
C32 | 0.0307 (14) | 0.0156 (12) | 0.0391 (15) | −0.0025 (10) | 0.0049 (12) | −0.0001 (11) |
C33 | 0.0295 (13) | 0.0178 (12) | 0.0368 (15) | −0.0039 (11) | 0.0051 (12) | −0.0026 (11) |
C34 | 0.0327 (14) | 0.0256 (14) | 0.0334 (14) | −0.0008 (11) | 0.0054 (12) | 0.0033 (12) |
C35 | 0.0320 (14) | 0.0167 (13) | 0.0300 (13) | −0.0020 (11) | 0.0006 (12) | −0.0043 (10) |
C36 | 0.0295 (14) | 0.0232 (14) | 0.0318 (14) | −0.0053 (11) | 0.0012 (12) | −0.0001 (11) |
C37 | 0.0314 (14) | 0.0339 (16) | 0.0383 (16) | −0.0019 (12) | 0.0017 (13) | −0.0002 (13) |
C38 | 0.0332 (15) | 0.0336 (17) | 0.0556 (19) | 0.0014 (13) | −0.0032 (14) | 0.0022 (15) |
C39 | 0.0430 (18) | 0.0367 (18) | 0.0492 (19) | −0.0061 (14) | −0.0122 (15) | 0.0082 (15) |
C40 | 0.0480 (18) | 0.0399 (18) | 0.0367 (16) | −0.0104 (15) | −0.0043 (14) | 0.0057 (14) |
C41 | 0.0343 (15) | 0.0317 (16) | 0.0355 (15) | −0.0058 (12) | 0.0014 (13) | −0.0025 (12) |
C42 | 0.0265 (13) | 0.0207 (13) | 0.0361 (14) | 0.0010 (11) | 0.0034 (12) | −0.0017 (11) |
C43 | 0.0388 (15) | 0.0255 (14) | 0.0277 (13) | 0.0045 (12) | 0.0005 (12) | 0.0008 (11) |
C44 | 0.0340 (14) | 0.0279 (14) | 0.0287 (14) | 0.0034 (12) | 0.0051 (12) | −0.0032 (11) |
C45 | 0.0279 (13) | 0.0227 (13) | 0.0304 (14) | 0.0008 (11) | 0.0056 (11) | 0.0013 (11) |
C46 | 0.0369 (15) | 0.0292 (15) | 0.0271 (14) | 0.0040 (12) | 0.0038 (12) | 0.0019 (11) |
C47 | 0.0337 (14) | 0.0272 (15) | 0.0299 (14) | 0.0033 (12) | 0.0064 (12) | −0.0047 (11) |
C48 | 0.0262 (13) | 0.0212 (13) | 0.0302 (13) | 0.0013 (10) | 0.0030 (11) | −0.0031 (11) |
C49 | 0.0310 (14) | 0.0212 (14) | 0.0374 (15) | −0.0029 (11) | 0.0015 (12) | −0.0013 (11) |
C50 | 0.0348 (15) | 0.0221 (14) | 0.0353 (15) | 0.0035 (11) | 0.0033 (12) | 0.0022 (11) |
C51 | 0.0292 (13) | 0.0200 (13) | 0.0310 (14) | 0.0008 (11) | 0.0040 (12) | −0.0025 (11) |
C52 | 0.0314 (14) | 0.0201 (13) | 0.0353 (14) | −0.0024 (11) | 0.0049 (12) | −0.0002 (11) |
C53 | 0.0325 (14) | 0.0215 (13) | 0.0316 (14) | 0.0030 (11) | 0.0020 (12) | 0.0006 (11) |
C54 | 0.0301 (13) | 0.0211 (13) | 0.0286 (13) | 0.0002 (11) | 0.0007 (11) | −0.0005 (11) |
C55 | 0.0285 (13) | 0.0243 (14) | 0.0337 (14) | 0.0040 (11) | 0.0046 (12) | −0.0004 (11) |
C56 | 0.0280 (13) | 0.0277 (14) | 0.0341 (14) | −0.0045 (11) | 0.0022 (12) | 0.0050 (12) |
C57 | 0.0334 (14) | 0.0225 (13) | 0.0284 (13) | −0.0005 (11) | 0.0026 (12) | 0.0011 (11) |
C58 | 0.0323 (14) | 0.0246 (14) | 0.0339 (14) | 0.0021 (11) | 0.0050 (12) | −0.0044 (11) |
C59 | 0.0268 (13) | 0.0284 (15) | 0.0337 (14) | −0.0006 (11) | 0.0053 (12) | −0.0018 (12) |
C60 | 0.0313 (14) | 0.0205 (13) | 0.0275 (13) | 0.0018 (11) | 0.0016 (11) | −0.0017 (11) |
C61 | 0.0376 (15) | 0.0209 (13) | 0.0284 (13) | 0.0053 (11) | 0.0022 (12) | 0.0022 (11) |
C62 | 0.0401 (16) | 0.0202 (14) | 0.0405 (16) | 0.0057 (12) | 0.0001 (14) | 0.0024 (12) |
C63 | 0.0456 (17) | 0.0266 (15) | 0.0420 (16) | 0.0023 (13) | 0.0023 (14) | 0.0117 (13) |
C64 | 0.0341 (14) | 0.0344 (16) | 0.0357 (14) | 0.0010 (13) | 0.0059 (12) | 0.0054 (13) |
C65 | 0.0300 (14) | 0.0244 (14) | 0.0337 (14) | −0.0002 (11) | 0.0034 (12) | 0.0008 (11) |
C66 | 0.0272 (13) | 0.0219 (13) | 0.0373 (15) | 0.0023 (11) | −0.0001 (12) | −0.0001 (11) |
C67 | 0.0368 (16) | 0.0352 (17) | 0.0406 (16) | 0.0012 (13) | −0.0108 (13) | 0.0003 (13) |
C68 | 0.0470 (18) | 0.0313 (17) | 0.0537 (19) | 0.0099 (14) | −0.0152 (16) | −0.0001 (14) |
C69 | 0.0416 (16) | 0.0251 (15) | 0.0491 (18) | 0.0034 (13) | −0.0075 (14) | −0.0033 (13) |
C70 | 0.0418 (16) | 0.0258 (14) | 0.0351 (15) | −0.0057 (12) | 0.0084 (13) | −0.0010 (12) |
C71 | 0.0488 (18) | 0.0295 (17) | 0.062 (2) | −0.0036 (14) | 0.0134 (17) | −0.0065 (15) |
C72 | 0.076 (3) | 0.037 (2) | 0.079 (3) | −0.0200 (19) | 0.024 (2) | −0.0221 (19) |
C73 | 0.058 (2) | 0.044 (2) | 0.062 (2) | −0.0194 (17) | 0.0076 (18) | −0.0151 (17) |
C74 | 0.0472 (18) | 0.0316 (17) | 0.0469 (18) | −0.0088 (14) | 0.0066 (15) | −0.0037 (14) |
O7A | 0.065 (2) | 0.092 (5) | 0.057 (2) | −0.002 (3) | −0.0053 (19) | 0.006 (3) |
C75A | 0.098 (5) | 0.070 (4) | 0.045 (5) | 0.005 (4) | 0.003 (5) | 0.015 (5) |
C76A | 0.072 (3) | 0.078 (4) | 0.066 (8) | −0.009 (3) | 0.023 (5) | −0.012 (8) |
C77A | 0.064 (5) | 0.057 (4) | 0.069 (7) | 0.002 (3) | 0.005 (4) | −0.013 (5) |
C78A | 0.070 (5) | 0.080 (8) | 0.067 (5) | 0.015 (6) | 0.007 (3) | −0.005 (4) |
O7B | 0.065 (2) | 0.092 (5) | 0.057 (2) | −0.002 (3) | −0.0053 (19) | 0.006 (3) |
C75B | 0.098 (5) | 0.070 (4) | 0.045 (5) | 0.005 (4) | 0.003 (5) | 0.015 (5) |
C76B | 0.072 (3) | 0.078 (4) | 0.066 (8) | −0.009 (3) | 0.023 (5) | −0.012 (8) |
C77B | 0.064 (5) | 0.057 (4) | 0.069 (7) | 0.002 (3) | 0.005 (4) | −0.013 (5) |
C78B | 0.070 (5) | 0.080 (8) | 0.067 (5) | 0.015 (6) | 0.007 (3) | −0.005 (4) |
Geometric parameters (Å, º) top
Zn1—O3i | 2.0528 (19) | C43—C44 | 1.384 (4) |
Zn1—O3 | 2.0529 (19) | C43—H43 | 0.9500 |
Zn1—O4 | 2.0531 (18) | C44—C45 | 1.390 (4) |
Zn1—O4i | 2.0531 (18) | C44—H44 | 0.9500 |
Zn1—N9i | 2.199 (2) | C45—C46 | 1.395 (3) |
Zn1—N9 | 2.199 (2) | C45—C60 | 1.480 (4) |
Zn2—O5 | 2.0440 (17) | C46—C47 | 1.385 (4) |
Zn2—O5ii | 2.0440 (17) | C46—H46 | 0.9500 |
Zn2—O6ii | 2.0628 (18) | C47—H47 | 0.9500 |
Zn2—O6 | 2.0629 (18) | C48—C53 | 1.395 (4) |
Zn2—N10 | 2.238 (2) | C48—C49 | 1.396 (4) |
Zn2—N10ii | 2.238 (2) | C49—C50 | 1.377 (4) |
O3—C18 | 1.257 (3) | C49—H49 | 0.9500 |
O4—C20 | 1.276 (3) | C50—C51 | 1.399 (4) |
O5—C33 | 1.260 (3) | C50—H50 | 0.9500 |
O6—C35 | 1.270 (3) | C51—C52 | 1.393 (4) |
N8—C48 | 1.409 (3) | C51—C65 | 1.480 (4) |
N8—C54 | 1.416 (3) | C52—C53 | 1.381 (4) |
N8—C42 | 1.434 (3) | C52—H52 | 0.9500 |
N9—C61 | 1.335 (3) | C53—H53 | 0.9500 |
N9—C62 | 1.346 (3) | C54—C55 | 1.391 (4) |
N10—C67 | 1.333 (4) | C54—C59 | 1.395 (4) |
N10—C66 | 1.341 (3) | C55—C56 | 1.378 (4) |
N11—C72 | 1.331 (5) | C55—H55 | 0.9500 |
N11—C71 | 1.340 (4) | C56—C57 | 1.397 (4) |
C12—C13 | 1.383 (4) | C56—H56 | 0.9500 |
C12—C17 | 1.387 (4) | C57—C58 | 1.395 (4) |
C12—H12 | 0.9500 | C57—C70 | 1.485 (4) |
C13—C14 | 1.374 (5) | C58—C59 | 1.378 (4) |
C13—H13 | 0.9500 | C58—H58 | 0.9500 |
C14—C15 | 1.376 (5) | C59—H59 | 0.9500 |
C14—H14 | 0.9500 | C60—C61 | 1.385 (4) |
C15—C16 | 1.381 (4) | C60—C64 | 1.388 (4) |
C15—H15 | 0.9500 | C61—H61 | 0.9500 |
C16—C17 | 1.385 (4) | C62—C63 | 1.367 (4) |
C16—H16 | 0.9500 | C62—H62 | 0.9500 |
C17—C18 | 1.503 (4) | C63—C64 | 1.388 (4) |
C18—C19 | 1.413 (4) | C63—H63 | 0.9500 |
C19—C20 | 1.395 (4) | C64—H64 | 0.9500 |
C19—H19 | 0.9500 | C65—C66 | 1.392 (4) |
C20—C21 | 1.501 (4) | C65—C69 | 1.394 (4) |
C21—C22 | 1.390 (4) | C66—H66 | 0.9500 |
C21—C26 | 1.395 (4) | C67—C68 | 1.377 (4) |
C22—C23 | 1.377 (4) | C67—H67 | 0.9500 |
C22—H22 | 0.9500 | C68—C69 | 1.376 (4) |
C23—C24 | 1.377 (5) | C68—H68 | 0.9500 |
C23—H23 | 0.9500 | C69—H69 | 0.9500 |
C24—C25 | 1.376 (5) | C70—C71 | 1.387 (4) |
C24—H24 | 0.9500 | C70—C74 | 1.393 (4) |
C25—C26 | 1.380 (4) | C71—H71 | 0.9500 |
C25—H25 | 0.9500 | C72—C73 | 1.373 (5) |
C26—H26 | 0.9500 | C72—H72 | 0.9500 |
C27—C28 | 1.385 (4) | C73—C74 | 1.377 (4) |
C27—C32 | 1.394 (4) | C73—H73 | 0.9500 |
C27—H27 | 0.9500 | C74—H74 | 0.9500 |
C28—C29 | 1.366 (4) | O7A—C78A | 1.391 (12) |
C28—H28 | 0.9500 | O7A—C75A | 1.441 (11) |
C29—C30 | 1.386 (5) | C75A—C76A | 1.529 (9) |
C29—H29 | 0.9500 | C75A—H75A | 0.9900 |
C30—C31 | 1.384 (4) | C75A—H75B | 0.9900 |
C30—H30 | 0.9500 | C76A—C77A | 1.489 (8) |
C31—C32 | 1.385 (4) | C76A—H76A | 0.9900 |
C31—H31 | 0.9500 | C76A—H76B | 0.9900 |
C32—C33 | 1.498 (4) | C77A—C78A | 1.496 (9) |
C33—C34 | 1.410 (4) | C77A—H77A | 0.9900 |
C34—C35 | 1.396 (4) | C77A—H77B | 0.9900 |
C34—H34 | 0.9500 | C78A—H78A | 0.9900 |
C35—C36 | 1.500 (4) | C78A—H78B | 0.9900 |
C36—C41 | 1.392 (4) | O7B—C78B | 1.399 (15) |
C36—C37 | 1.399 (4) | O7B—C75B | 1.418 (14) |
C37—C38 | 1.384 (4) | C75B—C76B | 1.525 (14) |
C37—H37 | 0.9500 | C75B—H75C | 0.9900 |
C38—C39 | 1.383 (4) | C75B—H75D | 0.9900 |
C38—H38 | 0.9500 | C76B—C77B | 1.496 (13) |
C39—C40 | 1.377 (4) | C76B—H76C | 0.9900 |
C39—H39 | 0.9500 | C76B—H76D | 0.9900 |
C40—C41 | 1.384 (4) | C77B—C78B | 1.500 (14) |
C40—H40 | 0.9500 | C77B—H77C | 0.9900 |
C41—H41 | 0.9500 | C77B—H77D | 0.9900 |
C42—C47 | 1.381 (4) | C78B—H78C | 0.9900 |
C42—C43 | 1.386 (4) | C78B—H78D | 0.9900 |
| | | |
O3i—Zn1—O3 | 180.0 | C45—C44—H44 | 119.3 |
O3i—Zn1—O4 | 92.14 (8) | C44—C45—C46 | 118.0 (2) |
O3—Zn1—O4 | 87.87 (8) | C44—C45—C60 | 120.1 (2) |
O3i—Zn1—O4i | 87.86 (8) | C46—C45—C60 | 121.8 (2) |
O3—Zn1—O4i | 92.14 (8) | C47—C46—C45 | 120.6 (2) |
O4—Zn1—O4i | 180.0 | C47—C46—H46 | 119.7 |
O3i—Zn1—N9i | 89.62 (8) | C45—C46—H46 | 119.7 |
O3—Zn1—N9i | 90.38 (8) | C42—C47—C46 | 120.7 (2) |
O4—Zn1—N9i | 90.77 (8) | C42—C47—H47 | 119.7 |
O4i—Zn1—N9i | 89.23 (8) | C46—C47—H47 | 119.7 |
O3i—Zn1—N9 | 90.38 (8) | C53—C48—C49 | 118.2 (2) |
O3—Zn1—N9 | 89.62 (8) | C53—C48—N8 | 120.3 (2) |
O4—Zn1—N9 | 89.23 (8) | C49—C48—N8 | 121.5 (2) |
O4i—Zn1—N9 | 90.77 (8) | C50—C49—C48 | 120.8 (2) |
N9i—Zn1—N9 | 180.00 (7) | C50—C49—H49 | 119.6 |
O5—Zn2—O5ii | 180.0 | C48—C49—H49 | 119.6 |
O5—Zn2—O6ii | 90.08 (7) | C49—C50—C51 | 121.6 (3) |
O5ii—Zn2—O6ii | 89.92 (7) | C49—C50—H50 | 119.2 |
O5—Zn2—O6 | 89.92 (7) | C51—C50—H50 | 119.2 |
O5ii—Zn2—O6 | 90.08 (7) | C52—C51—C50 | 117.0 (2) |
O6ii—Zn2—O6 | 180.0 | C52—C51—C65 | 122.3 (2) |
O5—Zn2—N10 | 91.34 (8) | C50—C51—C65 | 120.6 (2) |
O5ii—Zn2—N10 | 88.66 (8) | C53—C52—C51 | 122.0 (2) |
O6ii—Zn2—N10 | 90.18 (8) | C53—C52—H52 | 119.0 |
O6—Zn2—N10 | 89.82 (8) | C51—C52—H52 | 119.0 |
O5—Zn2—N10ii | 88.66 (8) | C52—C53—C48 | 120.3 (2) |
O5ii—Zn2—N10ii | 91.34 (8) | C52—C53—H53 | 119.8 |
O6ii—Zn2—N10ii | 89.82 (8) | C48—C53—H53 | 119.8 |
O6—Zn2—N10ii | 90.18 (8) | C55—C54—C59 | 118.3 (2) |
N10—Zn2—N10ii | 180.0 | C55—C54—N8 | 120.7 (2) |
C18—O3—Zn1 | 125.10 (17) | C59—C54—N8 | 121.0 (2) |
C20—O4—Zn1 | 122.82 (16) | C56—C55—C54 | 120.9 (2) |
C33—O5—Zn2 | 125.89 (18) | C56—C55—H55 | 119.6 |
C35—O6—Zn2 | 125.35 (17) | C54—C55—H55 | 119.6 |
C48—N8—C54 | 122.0 (2) | C55—C56—C57 | 121.5 (2) |
C48—N8—C42 | 119.7 (2) | C55—C56—H56 | 119.2 |
C54—N8—C42 | 117.8 (2) | C57—C56—H56 | 119.2 |
C61—N9—C62 | 117.5 (2) | C58—C57—C56 | 116.8 (2) |
C61—N9—Zn1 | 119.27 (18) | C58—C57—C70 | 122.0 (2) |
C62—N9—Zn1 | 123.11 (18) | C56—C57—C70 | 121.2 (2) |
C67—N10—C66 | 117.4 (2) | C59—C58—C57 | 122.2 (2) |
C67—N10—Zn2 | 119.21 (19) | C59—C58—H58 | 118.9 |
C66—N10—Zn2 | 123.32 (18) | C57—C58—H58 | 118.9 |
C72—N11—C71 | 116.5 (3) | C58—C59—C54 | 120.2 (2) |
C13—C12—C17 | 120.4 (3) | C58—C59—H59 | 119.9 |
C13—C12—H12 | 119.8 | C54—C59—H59 | 119.9 |
C17—C12—H12 | 119.8 | C61—C60—C64 | 117.2 (2) |
C14—C13—C12 | 120.2 (3) | C61—C60—C45 | 120.3 (2) |
C14—C13—H13 | 119.9 | C64—C60—C45 | 122.4 (2) |
C12—C13—H13 | 119.9 | N9—C61—C60 | 124.2 (2) |
C13—C14—C15 | 119.9 (3) | N9—C61—H61 | 117.9 |
C13—C14—H14 | 120.1 | C60—C61—H61 | 117.9 |
C15—C14—H14 | 120.1 | N9—C62—C63 | 122.7 (3) |
C14—C15—C16 | 120.2 (3) | N9—C62—H62 | 118.7 |
C14—C15—H15 | 119.9 | C63—C62—H62 | 118.7 |
C16—C15—H15 | 119.9 | C62—C63—C64 | 119.2 (3) |
C15—C16—C17 | 120.5 (3) | C62—C63—H63 | 120.4 |
C15—C16—H16 | 119.7 | C64—C63—H63 | 120.4 |
C17—C16—H16 | 119.7 | C60—C64—C63 | 119.2 (2) |
C16—C17—C12 | 118.8 (3) | C60—C64—H64 | 120.4 |
C16—C17—C18 | 118.2 (3) | C63—C64—H64 | 120.4 |
C12—C17—C18 | 123.0 (3) | C66—C65—C69 | 116.5 (3) |
O3—C18—C19 | 125.3 (3) | C66—C65—C51 | 121.9 (2) |
O3—C18—C17 | 115.9 (2) | C69—C65—C51 | 121.6 (2) |
C19—C18—C17 | 118.8 (2) | N10—C66—C65 | 124.4 (2) |
C20—C19—C18 | 124.8 (2) | N10—C66—H66 | 117.8 |
C20—C19—H19 | 117.6 | C65—C66—H66 | 117.8 |
C18—C19—H19 | 117.6 | N10—C67—C68 | 122.8 (3) |
O4—C20—C19 | 126.1 (2) | N10—C67—H67 | 118.6 |
O4—C20—C21 | 114.0 (2) | C68—C67—H67 | 118.6 |
C19—C20—C21 | 119.9 (2) | C69—C68—C67 | 119.4 (3) |
C22—C21—C26 | 119.0 (3) | C69—C68—H68 | 120.3 |
C22—C21—C20 | 118.6 (2) | C67—C68—H68 | 120.3 |
C26—C21—C20 | 122.2 (2) | C68—C69—C65 | 119.6 (3) |
C23—C22—C21 | 120.7 (3) | C68—C69—H69 | 120.2 |
C23—C22—H22 | 119.6 | C65—C69—H69 | 120.2 |
C21—C22—H22 | 119.6 | C71—C70—C74 | 116.0 (3) |
C22—C23—C24 | 119.7 (3) | C71—C70—C57 | 121.7 (3) |
C22—C23—H23 | 120.1 | C74—C70—C57 | 122.3 (3) |
C24—C23—H23 | 120.1 | N11—C71—C70 | 125.1 (3) |
C25—C24—C23 | 120.2 (3) | N11—C71—H71 | 117.4 |
C25—C24—H24 | 119.9 | C70—C71—H71 | 117.4 |
C23—C24—H24 | 119.9 | N11—C72—C73 | 123.7 (3) |
C24—C25—C26 | 120.6 (3) | N11—C72—H72 | 118.1 |
C24—C25—H25 | 119.7 | C73—C72—H72 | 118.1 |
C26—C25—H25 | 119.7 | C72—C73—C74 | 118.5 (3) |
C25—C26—C21 | 119.7 (3) | C72—C73—H73 | 120.7 |
C25—C26—H26 | 120.1 | C74—C73—H73 | 120.7 |
C21—C26—H26 | 120.1 | C73—C74—C70 | 120.1 (3) |
C28—C27—C32 | 120.6 (3) | C73—C74—H74 | 119.9 |
C28—C27—H27 | 119.7 | C70—C74—H74 | 119.9 |
C32—C27—H27 | 119.7 | C78A—O7A—C75A | 107.2 (7) |
C29—C28—C27 | 120.2 (3) | O7A—C75A—C76A | 104.8 (8) |
C29—C28—H28 | 119.9 | O7A—C75A—H75A | 110.8 |
C27—C28—H28 | 119.9 | C76A—C75A—H75A | 110.8 |
C28—C29—C30 | 120.0 (3) | O7A—C75A—H75B | 110.8 |
C28—C29—H29 | 120.0 | C76A—C75A—H75B | 110.8 |
C30—C29—H29 | 120.0 | H75A—C75A—H75B | 108.9 |
C31—C30—C29 | 119.9 (3) | C77A—C76A—C75A | 104.7 (6) |
C31—C30—H30 | 120.0 | C77A—C76A—H76A | 110.8 |
C29—C30—H30 | 120.0 | C75A—C76A—H76A | 110.8 |
C30—C31—C32 | 120.7 (3) | C77A—C76A—H76B | 110.8 |
C30—C31—H31 | 119.7 | C75A—C76A—H76B | 110.8 |
C32—C31—H31 | 119.7 | H76A—C76A—H76B | 108.9 |
C31—C32—C27 | 118.5 (2) | C76A—C77A—C78A | 105.3 (7) |
C31—C32—C33 | 119.0 (2) | C76A—C77A—H77A | 110.7 |
C27—C32—C33 | 122.5 (3) | C78A—C77A—H77A | 110.7 |
O5—C33—C34 | 125.9 (2) | C76A—C77A—H77B | 110.7 |
O5—C33—C32 | 115.6 (2) | C78A—C77A—H77B | 110.7 |
C34—C33—C32 | 118.4 (2) | H77A—C77A—H77B | 108.8 |
C35—C34—C33 | 126.4 (2) | O7A—C78A—C77A | 108.5 (8) |
C35—C34—H34 | 116.8 | O7A—C78A—H78A | 110.0 |
C33—C34—H34 | 116.8 | C77A—C78A—H78A | 110.0 |
O6—C35—C34 | 125.5 (2) | O7A—C78A—H78B | 110.0 |
O6—C35—C36 | 115.6 (2) | C77A—C78A—H78B | 110.0 |
C34—C35—C36 | 118.9 (2) | H78A—C78A—H78B | 108.4 |
C41—C36—C37 | 117.8 (3) | C78B—O7B—C75B | 108.0 (16) |
C41—C36—C35 | 123.3 (2) | O7B—C75B—C76B | 103.9 (11) |
C37—C36—C35 | 118.9 (2) | O7B—C75B—H75C | 111.0 |
C38—C37—C36 | 121.0 (3) | C76B—C75B—H75C | 111.0 |
C38—C37—H37 | 119.5 | O7B—C75B—H75D | 111.0 |
C36—C37—H37 | 119.5 | C76B—C75B—H75D | 111.0 |
C39—C38—C37 | 120.3 (3) | H75C—C75B—H75D | 109.0 |
C39—C38—H38 | 119.9 | C77B—C76B—C75B | 106.1 (11) |
C37—C38—H38 | 119.9 | C77B—C76B—H76C | 110.5 |
C40—C39—C38 | 119.4 (3) | C75B—C76B—H76C | 110.5 |
C40—C39—H39 | 120.3 | C77B—C76B—H76D | 110.5 |
C38—C39—H39 | 120.3 | C75B—C76B—H76D | 110.5 |
C39—C40—C41 | 120.6 (3) | H76C—C76B—H76D | 108.7 |
C39—C40—H40 | 119.7 | C76B—C77B—C78B | 103.9 (12) |
C41—C40—H40 | 119.7 | C76B—C77B—H77C | 111.0 |
C40—C41—C36 | 121.0 (3) | C78B—C77B—H77C | 111.0 |
C40—C41—H41 | 119.5 | C76B—C77B—H77D | 111.0 |
C36—C41—H41 | 119.5 | C78B—C77B—H77D | 111.0 |
C47—C42—C43 | 119.3 (2) | H77C—C77B—H77D | 109.0 |
C47—C42—N8 | 120.1 (2) | O7B—C78B—C77B | 106.7 (12) |
C43—C42—N8 | 120.6 (2) | O7B—C78B—H78C | 110.4 |
C44—C43—C42 | 120.0 (3) | C77B—C78B—H78C | 110.4 |
C44—C43—H43 | 120.0 | O7B—C78B—H78D | 110.4 |
C42—C43—H43 | 120.0 | C77B—C78B—H78D | 110.4 |
C43—C44—C45 | 121.4 (2) | H78C—C78B—H78D | 108.6 |
C43—C44—H44 | 119.3 | | |
| | | |
C17—C12—C13—C14 | 0.7 (5) | C54—N8—C48—C53 | −151.5 (2) |
C12—C13—C14—C15 | 1.6 (5) | C42—N8—C48—C53 | 35.9 (3) |
C13—C14—C15—C16 | −1.6 (5) | C54—N8—C48—C49 | 29.4 (4) |
C14—C15—C16—C17 | −0.7 (5) | C42—N8—C48—C49 | −143.2 (2) |
C15—C16—C17—C12 | 3.0 (4) | C53—C48—C49—C50 | −1.8 (4) |
C15—C16—C17—C18 | −175.8 (3) | N8—C48—C49—C50 | 177.3 (2) |
C13—C12—C17—C16 | −3.0 (4) | C48—C49—C50—C51 | −0.1 (4) |
C13—C12—C17—C18 | 175.7 (3) | C49—C50—C51—C52 | 1.4 (4) |
Zn1—O3—C18—C19 | −14.1 (4) | C49—C50—C51—C65 | −175.0 (2) |
Zn1—O3—C18—C17 | 164.23 (17) | C50—C51—C52—C53 | −0.9 (4) |
C16—C17—C18—O3 | −26.9 (4) | C65—C51—C52—C53 | 175.5 (2) |
C12—C17—C18—O3 | 154.4 (3) | C51—C52—C53—C48 | −0.9 (4) |
C16—C17—C18—C19 | 151.6 (3) | C49—C48—C53—C52 | 2.3 (4) |
C12—C17—C18—C19 | −27.1 (4) | N8—C48—C53—C52 | −176.8 (2) |
O3—C18—C19—C20 | −4.6 (5) | C48—N8—C54—C55 | −138.1 (3) |
C17—C18—C19—C20 | 177.1 (3) | C42—N8—C54—C55 | 34.6 (4) |
Zn1—O4—C20—C19 | 22.9 (4) | C48—N8—C54—C59 | 43.6 (4) |
Zn1—O4—C20—C21 | −157.62 (16) | C42—N8—C54—C59 | −143.6 (3) |
C18—C19—C20—O4 | −0.5 (5) | C59—C54—C55—C56 | 0.3 (4) |
C18—C19—C20—C21 | −180.0 (2) | N8—C54—C55—C56 | −177.9 (2) |
O4—C20—C21—C22 | −33.9 (3) | C54—C55—C56—C57 | 0.8 (4) |
C19—C20—C21—C22 | 145.6 (3) | C55—C56—C57—C58 | −1.4 (4) |
O4—C20—C21—C26 | 141.5 (3) | C55—C56—C57—C70 | 177.0 (3) |
C19—C20—C21—C26 | −39.0 (4) | C56—C57—C58—C59 | 0.9 (4) |
C26—C21—C22—C23 | 1.0 (4) | C70—C57—C58—C59 | −177.5 (3) |
C20—C21—C22—C23 | 176.6 (3) | C57—C58—C59—C54 | 0.2 (4) |
C21—C22—C23—C24 | −2.3 (5) | C55—C54—C59—C58 | −0.8 (4) |
C22—C23—C24—C25 | 1.9 (5) | N8—C54—C59—C58 | 177.4 (2) |
C23—C24—C25—C26 | −0.1 (6) | C44—C45—C60—C61 | 47.1 (4) |
C24—C25—C26—C21 | −1.3 (5) | C46—C45—C60—C61 | −136.1 (3) |
C22—C21—C26—C25 | 0.8 (4) | C44—C45—C60—C64 | −130.2 (3) |
C20—C21—C26—C25 | −174.6 (3) | C46—C45—C60—C64 | 46.6 (4) |
C32—C27—C28—C29 | −1.3 (4) | C62—N9—C61—C60 | 0.2 (4) |
C27—C28—C29—C30 | 0.3 (5) | Zn1—N9—C61—C60 | 175.8 (2) |
C28—C29—C30—C31 | 1.3 (5) | C64—C60—C61—N9 | 0.9 (4) |
C29—C30—C31—C32 | −2.0 (5) | C45—C60—C61—N9 | −176.6 (3) |
C30—C31—C32—C27 | 1.0 (4) | C61—N9—C62—C63 | −0.5 (4) |
C30—C31—C32—C33 | 179.5 (3) | Zn1—N9—C62—C63 | −175.9 (2) |
C28—C27—C32—C31 | 0.6 (4) | N9—C62—C63—C64 | −0.3 (5) |
C28—C27—C32—C33 | −177.7 (2) | C61—C60—C64—C63 | −1.7 (4) |
Zn2—O5—C33—C34 | 1.8 (4) | C45—C60—C64—C63 | 175.7 (3) |
Zn2—O5—C33—C32 | −178.96 (16) | C62—C63—C64—C60 | 1.5 (4) |
C31—C32—C33—O5 | −30.8 (4) | C52—C51—C65—C66 | −32.2 (4) |
C27—C32—C33—O5 | 147.5 (3) | C50—C51—C65—C66 | 144.0 (3) |
C31—C32—C33—C34 | 148.5 (3) | C52—C51—C65—C69 | 149.8 (3) |
C27—C32—C33—C34 | −33.1 (4) | C50—C51—C65—C69 | −34.0 (4) |
O5—C33—C34—C35 | −7.6 (5) | C67—N10—C66—C65 | 0.3 (4) |
C32—C33—C34—C35 | 173.1 (2) | Zn2—N10—C66—C65 | −176.1 (2) |
Zn2—O6—C35—C34 | 8.4 (4) | C69—C65—C66—N10 | −0.3 (4) |
Zn2—O6—C35—C36 | −170.81 (16) | C51—C65—C66—N10 | −178.4 (2) |
C33—C34—C35—O6 | 1.9 (4) | C66—N10—C67—C68 | 0.4 (4) |
C33—C34—C35—C36 | −178.9 (3) | Zn2—N10—C67—C68 | 177.0 (2) |
O6—C35—C36—C41 | −158.3 (3) | N10—C67—C68—C69 | −1.2 (5) |
C34—C35—C36—C41 | 22.5 (4) | C67—C68—C69—C65 | 1.1 (5) |
O6—C35—C36—C37 | 21.6 (3) | C66—C65—C69—C68 | −0.4 (4) |
C34—C35—C36—C37 | −157.6 (3) | C51—C65—C69—C68 | 177.7 (3) |
C41—C36—C37—C38 | −1.4 (4) | C58—C57—C70—C71 | −27.2 (4) |
C35—C36—C37—C38 | 178.7 (3) | C56—C57—C70—C71 | 154.5 (3) |
C36—C37—C38—C39 | 0.4 (5) | C58—C57—C70—C74 | 152.7 (3) |
C37—C38—C39—C40 | 1.0 (5) | C56—C57—C70—C74 | −25.6 (4) |
C38—C39—C40—C41 | −1.4 (5) | C72—N11—C71—C70 | 0.7 (5) |
C39—C40—C41—C36 | 0.4 (4) | C74—C70—C71—N11 | −1.5 (5) |
C37—C36—C41—C40 | 1.0 (4) | C57—C70—C71—N11 | 178.5 (3) |
C35—C36—C41—C40 | −179.1 (3) | C71—N11—C72—C73 | 0.7 (6) |
C48—N8—C42—C47 | −128.3 (3) | N11—C72—C73—C74 | −1.1 (6) |
C54—N8—C42—C47 | 58.8 (3) | C72—C73—C74—C70 | 0.2 (5) |
C48—N8—C42—C43 | 52.4 (3) | C71—C70—C74—C73 | 1.0 (4) |
C54—N8—C42—C43 | −120.5 (3) | C57—C70—C74—C73 | −179.0 (3) |
C47—C42—C43—C44 | −2.2 (4) | C78A—O7A—C75A—C76A | 31.5 (15) |
N8—C42—C43—C44 | 177.1 (2) | O7A—C75A—C76A—C77A | −22.7 (14) |
C42—C43—C44—C45 | 1.7 (4) | C75A—C76A—C77A—C78A | 6.4 (17) |
C43—C44—C45—C46 | −0.4 (4) | C75A—O7A—C78A—C77A | −28.1 (18) |
C43—C44—C45—C60 | 176.5 (2) | C76A—C77A—C78A—O7A | 12.8 (19) |
C44—C45—C46—C47 | −0.4 (4) | C78B—O7B—C75B—C76B | −33 (3) |
C60—C45—C46—C47 | −177.3 (3) | O7B—C75B—C76B—C77B | 19 (3) |
C43—C42—C47—C46 | 1.4 (4) | C75B—C76B—C77B—C78B | 1 (3) |
N8—C42—C47—C46 | −178.0 (2) | C75B—O7B—C78B—C77B | 35 (3) |
C45—C46—C47—C42 | −0.1 (4) | C76B—C77B—C78B—O7B | −21 (4) |
Symmetry codes: (i) −x+1, −y+1, −z+2; (ii) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) topCg1, Cg2, Cg3 and Cg4 are the centroids of the
N10/C65–C69,
C54–C59, C36–C41 and N11/C70–C74 rings, respectively. |
D—H···A | D—H | H···A | D···A | D—H···A |
C13—H13···O7A | 0.95 | 2.47 | 3.197 (7) | 134 |
C40—H40···Cg1iii | 0.95 | 2.74 | 3.594 (3) | 150 |
C43—H43···Cg2iv | 0.95 | 2.78 | 3.572 (3) | 142 |
C68—H68···Cg3v | 0.95 | 2.65 | 3.513 (3) | 152 |
C75B—H75C···Cg4iv | 0.99 | 2.78 | 3.649 (17) | 146 |
Symmetry codes: (iii) x, y, z−1; (iv) x, −y+1/2, z−3/2; (v) x, −y+1/2, z−1/2. |