



Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S2414314621001504/hb4375sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S2414314621001504/hb4375Isup2.hkl |
CCDC reference: 2062006
Key indicators
- Single-crystal X-ray study
- T = 296 K
- Mean
(C-C) = 0.006 Å
- R factor = 0.036
- wR factor = 0.086
- Data-to-parameter ratio = 22.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N4 Check PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C28 Check PLAT414_ALERT_2_C Short Intra D-H..H-X H1 ..H28A 1.95 Ang. x,y,z = 1_555 Check PLAT417_ALERT_2_C Short Inter D-H..H-D H1 ..H5 . 2.11 Ang. x,y,z = 1_555 Check PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.450 Check
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 3 Report PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 --Cl3 . 8.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd2 --Cl2 . 8.4 s.u. PLAT793_ALERT_4_G Model has Chirality at N2 (Centro SPGR) R Verify PLAT793_ALERT_4_G Model has Chirality at N5 (Centro SPGR) R Verify PLAT794_ALERT_5_G Tentative Bond Valency for Cd1 (II) . 1.97 Info PLAT794_ALERT_5_G Tentative Bond Valency for Cd2 (II) . 1.97 Info PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1203 Note 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 5 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
Data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019); program(s) used to solve structure: SHELXS (Sheldrick, 2008); program(s) used to refine structure: SHELXL (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: WinGX (Farrugia, 2012).
[Cd2Cl4(C13H17N3)2]·C2H6O | F(000) = 1688 |
Mr = 843.26 | Dx = 1.679 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 11.9747 (6) Å | Cell parameters from 7578 reflections |
b = 15.6483 (7) Å | θ = 3.7–29.2° |
c = 17.8804 (8) Å | µ = 1.63 mm−1 |
β = 95.292 (4)° | T = 296 K |
V = 3336.2 (3) Å3 | Block, colourless |
Z = 4 | 0.16 × 0.13 × 0.10 mm |
Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas diffractometer | 5798 reflections with I > 2σ(I) |
ω scans | Rint = 0.033 |
Absorption correction: gaussian (CrysAlisPro (Rigaku OD, 2019) | θmax = 29.9°, θmin = 1.7° |
Tmin = 0.897, Tmax = 1.000 | h = −16→15 |
29581 measured reflections | k = −21→20 |
8400 independent reflections | l = −23→24 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.036 | H-atom parameters constrained |
wR(F2) = 0.086 | w = 1/[σ2(Fo2) + (0.0253P)2 + 3.3741P] where P = (Fo2 + 2Fc2)/3 |
S = 1.05 | (Δ/σ)max = 0.002 |
8400 reflections | Δρmax = 0.58 e Å−3 |
376 parameters | Δρmin = −0.86 e Å−3 |
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. The H atoms were positioned geometrically and refined using a riding model with Uiso(H) = 1.2Ueq(carrier) or 1.5Ueq(methyl C). The methyl groups were allowd to rotate, but not to tip, to best fit the electron density. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.5109 (3) | 0.4794 (3) | 0.09136 (19) | 0.0610 (11) | |
H1A | 0.468166 | 0.531360 | 0.091253 | 0.092* | |
H1B | 0.466152 | 0.435355 | 0.066115 | 0.092* | |
H1C | 0.576927 | 0.488698 | 0.065837 | 0.092* | |
C2 | 0.6062 (4) | 0.3720 (3) | 0.1695 (3) | 0.0719 (13) | |
H2A | 0.673719 | 0.380147 | 0.145320 | 0.108* | |
H2B | 0.560683 | 0.329261 | 0.142997 | 0.108* | |
H2C | 0.624854 | 0.353891 | 0.220385 | 0.108* | |
C3 | 0.6125 (3) | 0.5191 (3) | 0.2093 (2) | 0.0579 (11) | |
H3A | 0.661288 | 0.544847 | 0.175199 | 0.069* | |
H3B | 0.659558 | 0.492550 | 0.249900 | 0.069* | |
C4 | 0.5426 (3) | 0.5879 (2) | 0.2411 (2) | 0.0531 (10) | |
H4A | 0.591226 | 0.631940 | 0.264266 | 0.064* | |
H4B | 0.494231 | 0.613984 | 0.200942 | 0.064* | |
C5 | 0.5393 (3) | 0.5251 (2) | 0.36625 (17) | 0.0358 (7) | |
C6 | 0.6046 (3) | 0.5815 (3) | 0.40930 (19) | 0.0453 (9) | |
H6 | 0.609177 | 0.638054 | 0.393875 | 0.054* | |
C7 | 0.6649 (3) | 0.5551 (3) | 0.4766 (2) | 0.0516 (10) | |
H7 | 0.709823 | 0.594159 | 0.504751 | 0.062* | |
C8 | 0.6582 (3) | 0.4734 (3) | 0.50079 (19) | 0.0486 (9) | |
H8 | 0.697695 | 0.456832 | 0.545688 | 0.058* | |
C9 | 0.5915 (3) | 0.4130 (2) | 0.45811 (18) | 0.0432 (9) | |
C10 | 0.5328 (3) | 0.4391 (2) | 0.38922 (17) | 0.0360 (7) | |
C11 | 0.5772 (4) | 0.3284 (3) | 0.4815 (2) | 0.0594 (11) | |
H11 | 0.613726 | 0.309528 | 0.526641 | 0.071* | |
C12 | 0.5104 (4) | 0.2742 (3) | 0.4385 (2) | 0.0670 (12) | |
H12 | 0.498995 | 0.218474 | 0.454222 | 0.080* | |
C13 | 0.4587 (3) | 0.3039 (3) | 0.3697 (2) | 0.0562 (10) | |
H13 | 0.415285 | 0.265768 | 0.339554 | 0.067* | |
C14 | −0.0799 (4) | 0.4866 (3) | 0.3591 (3) | 0.0781 (14) | |
H14A | −0.023902 | 0.450126 | 0.384180 | 0.117* | |
H14B | −0.103480 | 0.463456 | 0.310456 | 0.117* | |
H14C | −0.143177 | 0.490197 | 0.388244 | 0.117* | |
C15 | 0.0095 (4) | 0.6041 (4) | 0.4240 (2) | 0.0832 (15) | |
H15A | 0.039218 | 0.660568 | 0.419081 | 0.125* | |
H15B | 0.067710 | 0.566875 | 0.445384 | 0.125* | |
H15C | −0.050415 | 0.605741 | 0.456112 | 0.125* | |
C16 | −0.1216 (3) | 0.6266 (3) | 0.3123 (3) | 0.0659 (12) | |
H16A | −0.166148 | 0.592189 | 0.275586 | 0.079* | |
H16B | −0.170664 | 0.645949 | 0.349116 | 0.079* | |
C17 | −0.0792 (3) | 0.7015 (3) | 0.2743 (2) | 0.0576 (10) | |
H17A | −0.033743 | 0.735832 | 0.310602 | 0.069* | |
H17B | −0.141975 | 0.736112 | 0.254028 | 0.069* | |
C18 | −0.0760 (3) | 0.6499 (2) | 0.14515 (19) | 0.0409 (8) | |
C19 | −0.1360 (3) | 0.7065 (3) | 0.0994 (2) | 0.0609 (11) | |
H19 | −0.137400 | 0.763865 | 0.112889 | 0.073* | |
C20 | −0.1960 (4) | 0.6794 (3) | 0.0321 (2) | 0.0741 (14) | |
H20 | −0.236205 | 0.719086 | 0.001762 | 0.089* | |
C21 | −0.1958 (4) | 0.5963 (3) | 0.0110 (2) | 0.0626 (12) | |
H21 | −0.235248 | 0.579364 | −0.033762 | 0.075* | |
C22 | −0.1355 (3) | 0.5352 (2) | 0.05715 (19) | 0.0434 (8) | |
C23 | −0.0746 (3) | 0.5624 (2) | 0.12458 (18) | 0.0370 (7) | |
C24 | −0.1319 (4) | 0.4480 (3) | 0.0387 (2) | 0.0594 (11) | |
H24 | −0.171148 | 0.427885 | −0.005102 | 0.071* | |
C25 | −0.0715 (4) | 0.3937 (3) | 0.0846 (3) | 0.0722 (13) | |
H25 | −0.069524 | 0.335704 | 0.073334 | 0.087* | |
C26 | −0.0121 (4) | 0.4254 (3) | 0.1492 (2) | 0.0655 (12) | |
H26 | 0.030561 | 0.387245 | 0.179747 | 0.079* | |
C27 | 0.1593 (5) | 0.7698 (4) | 0.0786 (3) | 0.112 (2) | |
H27A | 0.127708 | 0.713794 | 0.082293 | 0.168* | |
H27B | 0.207118 | 0.770868 | 0.038332 | 0.168* | |
H27C | 0.100097 | 0.810805 | 0.068762 | 0.168* | |
C28 | 0.2249 (4) | 0.7913 (3) | 0.1491 (3) | 0.0789 (14) | |
H28A | 0.277926 | 0.745579 | 0.162022 | 0.095* | |
H28B | 0.267414 | 0.842890 | 0.141981 | 0.095* | |
N1 | 0.5435 (2) | 0.4533 (2) | 0.16910 (16) | 0.0465 (7) | |
N2 | 0.4735 (2) | 0.55133 (17) | 0.29757 (14) | 0.0367 (6) | |
H2 | 0.419375 | 0.594663 | 0.310394 | 0.044* | |
N3 | 0.4685 (2) | 0.38266 (18) | 0.34557 (15) | 0.0415 (7) | |
N4 | −0.0328 (3) | 0.5724 (2) | 0.35048 (17) | 0.0490 (8) | |
N5 | −0.0111 (2) | 0.67654 (17) | 0.21276 (15) | 0.0393 (6) | |
H5 | 0.033935 | 0.726058 | 0.200603 | 0.047* | |
N6 | −0.0127 (2) | 0.50655 (18) | 0.16967 (16) | 0.0434 (7) | |
Cd1 | 0.37193 (2) | 0.43475 (2) | 0.23492 (2) | 0.03457 (7) | |
Cd2 | 0.11394 (2) | 0.56817 (2) | 0.26458 (2) | 0.03612 (8) | |
Cl1 | 0.32762 (8) | 0.30005 (6) | 0.16560 (5) | 0.0542 (2) | |
Cl2 | 0.25905 (7) | 0.55385 (6) | 0.15909 (5) | 0.0450 (2) | |
Cl3 | 0.19490 (7) | 0.42895 (6) | 0.32090 (5) | 0.0450 (2) | |
Cl4 | 0.24434 (8) | 0.67656 (6) | 0.33611 (5) | 0.0487 (2) | |
O1 | 0.1615 (3) | 0.8033 (2) | 0.20690 (19) | 0.0813 (9) | |
H1 | 0.189522 | 0.777756 | 0.244020 | 0.122* |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.056 (2) | 0.094 (3) | 0.032 (2) | −0.003 (2) | −0.0001 (17) | 0.005 (2) |
C2 | 0.052 (3) | 0.088 (4) | 0.076 (3) | 0.021 (2) | 0.012 (2) | 0.004 (3) |
C3 | 0.040 (2) | 0.096 (3) | 0.037 (2) | −0.020 (2) | 0.0032 (16) | 0.006 (2) |
C4 | 0.064 (3) | 0.053 (2) | 0.039 (2) | −0.024 (2) | −0.0120 (17) | 0.0115 (18) |
C5 | 0.0321 (17) | 0.046 (2) | 0.0283 (16) | 0.0012 (15) | 0.0003 (13) | 0.0006 (15) |
C6 | 0.044 (2) | 0.053 (2) | 0.0384 (19) | −0.0063 (17) | 0.0016 (15) | −0.0013 (17) |
C7 | 0.043 (2) | 0.074 (3) | 0.037 (2) | −0.0076 (19) | −0.0017 (15) | −0.0125 (19) |
C8 | 0.039 (2) | 0.074 (3) | 0.0306 (18) | 0.0038 (19) | −0.0061 (14) | −0.0032 (19) |
C9 | 0.0387 (19) | 0.058 (2) | 0.0330 (18) | 0.0123 (17) | 0.0006 (14) | 0.0030 (17) |
C10 | 0.0304 (16) | 0.045 (2) | 0.0320 (17) | 0.0055 (15) | −0.0006 (12) | 0.0019 (15) |
C11 | 0.069 (3) | 0.064 (3) | 0.043 (2) | 0.014 (2) | −0.0100 (18) | 0.014 (2) |
C12 | 0.091 (3) | 0.050 (3) | 0.058 (3) | 0.005 (2) | −0.006 (2) | 0.018 (2) |
C13 | 0.066 (3) | 0.044 (2) | 0.056 (2) | 0.000 (2) | −0.0108 (19) | 0.0013 (19) |
C14 | 0.074 (3) | 0.073 (3) | 0.091 (4) | −0.016 (3) | 0.030 (3) | 0.008 (3) |
C15 | 0.083 (3) | 0.113 (4) | 0.054 (3) | −0.012 (3) | 0.012 (2) | −0.012 (3) |
C16 | 0.051 (2) | 0.075 (3) | 0.073 (3) | 0.013 (2) | 0.014 (2) | 0.003 (2) |
C17 | 0.063 (3) | 0.049 (2) | 0.061 (2) | 0.016 (2) | 0.008 (2) | −0.008 (2) |
C18 | 0.0350 (18) | 0.039 (2) | 0.047 (2) | 0.0029 (15) | −0.0057 (15) | −0.0014 (16) |
C19 | 0.069 (3) | 0.041 (2) | 0.067 (3) | 0.012 (2) | −0.020 (2) | −0.004 (2) |
C20 | 0.085 (3) | 0.066 (3) | 0.064 (3) | 0.024 (3) | −0.032 (2) | 0.005 (2) |
C21 | 0.067 (3) | 0.066 (3) | 0.050 (2) | 0.009 (2) | −0.0244 (19) | −0.002 (2) |
C22 | 0.0394 (19) | 0.048 (2) | 0.0405 (19) | −0.0004 (16) | −0.0075 (15) | −0.0035 (17) |
C23 | 0.0293 (16) | 0.042 (2) | 0.0380 (18) | 0.0012 (14) | −0.0040 (13) | −0.0002 (15) |
C24 | 0.070 (3) | 0.055 (3) | 0.049 (2) | −0.006 (2) | −0.0152 (19) | −0.014 (2) |
C25 | 0.098 (4) | 0.041 (2) | 0.072 (3) | 0.003 (2) | −0.029 (3) | −0.015 (2) |
C26 | 0.085 (3) | 0.040 (2) | 0.066 (3) | 0.008 (2) | −0.025 (2) | −0.005 (2) |
C27 | 0.116 (5) | 0.124 (6) | 0.096 (4) | −0.015 (4) | 0.008 (4) | −0.006 (4) |
C28 | 0.080 (3) | 0.079 (4) | 0.077 (3) | −0.006 (3) | 0.005 (3) | 0.008 (3) |
N1 | 0.0359 (16) | 0.064 (2) | 0.0386 (16) | 0.0012 (14) | −0.0001 (12) | 0.0056 (15) |
N2 | 0.0389 (15) | 0.0333 (15) | 0.0370 (15) | −0.0010 (12) | −0.0011 (11) | 0.0032 (12) |
N3 | 0.0457 (17) | 0.0372 (17) | 0.0401 (16) | 0.0039 (13) | −0.0053 (12) | 0.0035 (13) |
N4 | 0.0506 (18) | 0.051 (2) | 0.0455 (18) | 0.0058 (15) | 0.0060 (14) | 0.0003 (15) |
N5 | 0.0423 (16) | 0.0299 (15) | 0.0442 (16) | 0.0006 (12) | −0.0046 (12) | −0.0035 (13) |
N6 | 0.0494 (18) | 0.0318 (16) | 0.0458 (17) | 0.0027 (13) | −0.0123 (13) | −0.0022 (13) |
Cd1 | 0.03461 (13) | 0.03321 (14) | 0.03431 (13) | −0.00004 (10) | −0.00531 (9) | 0.00115 (10) |
Cd2 | 0.03520 (14) | 0.03407 (14) | 0.03719 (14) | 0.00278 (10) | −0.00686 (10) | −0.00189 (11) |
Cl1 | 0.0645 (6) | 0.0397 (5) | 0.0574 (6) | −0.0067 (4) | 0.0004 (4) | −0.0091 (4) |
Cl2 | 0.0485 (5) | 0.0479 (5) | 0.0370 (4) | 0.0107 (4) | −0.0046 (4) | 0.0047 (4) |
Cl3 | 0.0452 (5) | 0.0395 (5) | 0.0501 (5) | 0.0074 (4) | 0.0039 (4) | 0.0100 (4) |
Cl4 | 0.0523 (5) | 0.0419 (5) | 0.0483 (5) | −0.0069 (4) | −0.0145 (4) | −0.0010 (4) |
O1 | 0.080 (2) | 0.079 (2) | 0.082 (2) | −0.0113 (19) | −0.0056 (18) | 0.0220 (19) |
C1—N1 | 1.467 (4) | C16—H16B | 0.9700 |
C1—H1A | 0.9600 | C17—N5 | 1.481 (4) |
C1—H1B | 0.9600 | C17—H17A | 0.9700 |
C1—H1C | 0.9600 | C17—H17B | 0.9700 |
C2—N1 | 1.476 (5) | C18—C19 | 1.364 (5) |
C2—H2A | 0.9600 | C18—C23 | 1.418 (5) |
C2—H2B | 0.9600 | C18—N5 | 1.437 (4) |
C2—H2C | 0.9600 | C19—C20 | 1.409 (5) |
C3—N1 | 1.467 (5) | C19—H19 | 0.9300 |
C3—C4 | 1.508 (6) | C20—C21 | 1.354 (6) |
C3—H3A | 0.9700 | C20—H20 | 0.9300 |
C3—H3B | 0.9700 | C21—C22 | 1.417 (5) |
C4—N2 | 1.478 (4) | C21—H21 | 0.9300 |
C4—H4A | 0.9700 | C22—C24 | 1.405 (5) |
C4—H4B | 0.9700 | C22—C23 | 1.416 (4) |
C5—C6 | 1.368 (5) | C23—N6 | 1.361 (4) |
C5—C10 | 1.412 (5) | C24—C25 | 1.345 (6) |
C5—N2 | 1.455 (4) | C24—H24 | 0.9300 |
C6—C7 | 1.407 (5) | C25—C26 | 1.390 (5) |
C6—H6 | 0.9300 | C25—H25 | 0.9300 |
C7—C8 | 1.356 (6) | C26—N6 | 1.322 (5) |
C7—H7 | 0.9300 | C26—H26 | 0.9300 |
C8—C9 | 1.414 (5) | C27—C28 | 1.462 (7) |
C8—H8 | 0.9300 | C27—H27A | 0.9600 |
C9—C11 | 1.404 (5) | C27—H27B | 0.9600 |
C9—C10 | 1.421 (4) | C27—H27C | 0.9600 |
C10—N3 | 1.368 (4) | C28—O1 | 1.350 (5) |
C11—C12 | 1.356 (6) | C28—H28A | 0.9700 |
C11—H11 | 0.9300 | C28—H28B | 0.9700 |
C12—C13 | 1.404 (5) | N1—Cd1 | 2.477 (3) |
C12—H12 | 0.9300 | N2—Cd1 | 2.411 (3) |
C13—N3 | 1.315 (5) | N2—H2 | 0.9800 |
C13—H13 | 0.9300 | N3—Cd1 | 2.344 (3) |
C14—N4 | 1.469 (5) | N4—Cd2 | 2.439 (3) |
C14—H14A | 0.9600 | N5—Cd2 | 2.392 (3) |
C14—H14B | 0.9600 | N5—H5 | 0.9800 |
C14—H14C | 0.9600 | N6—Cd2 | 2.374 (3) |
C15—N4 | 1.452 (5) | Cd1—Cl1 | 2.4777 (9) |
C15—H15A | 0.9600 | Cd1—Cl2 | 2.6079 (9) |
C15—H15B | 0.9600 | Cd1—Cl3 | 2.7326 (9) |
C15—H15C | 0.9600 | Cd2—Cl3 | 2.5535 (9) |
C16—C17 | 1.468 (6) | Cd2—Cl4 | 2.5656 (9) |
C16—N4 | 1.478 (5) | Cd2—Cl2 | 2.6893 (9) |
C16—H16A | 0.9700 | O1—H1 | 0.8200 |
N1—C1—H1A | 109.5 | C23—C22—C21 | 119.1 (3) |
N1—C1—H1B | 109.5 | N6—C23—C22 | 121.3 (3) |
H1A—C1—H1B | 109.5 | N6—C23—C18 | 119.0 (3) |
N1—C1—H1C | 109.5 | C22—C23—C18 | 119.6 (3) |
H1A—C1—H1C | 109.5 | C25—C24—C22 | 119.8 (4) |
H1B—C1—H1C | 109.5 | C25—C24—H24 | 120.1 |
N1—C2—H2A | 109.5 | C22—C24—H24 | 120.1 |
N1—C2—H2B | 109.5 | C24—C25—C26 | 119.1 (4) |
H2A—C2—H2B | 109.5 | C24—C25—H25 | 120.5 |
N1—C2—H2C | 109.5 | C26—C25—H25 | 120.5 |
H2A—C2—H2C | 109.5 | N6—C26—C25 | 123.9 (4) |
H2B—C2—H2C | 109.5 | N6—C26—H26 | 118.1 |
N1—C3—C4 | 112.3 (3) | C25—C26—H26 | 118.1 |
N1—C3—H3A | 109.2 | C28—C27—H27A | 109.5 |
C4—C3—H3A | 109.2 | C28—C27—H27B | 109.5 |
N1—C3—H3B | 109.2 | H27A—C27—H27B | 109.5 |
C4—C3—H3B | 109.2 | C28—C27—H27C | 109.5 |
H3A—C3—H3B | 107.9 | H27A—C27—H27C | 109.5 |
N2—C4—C3 | 110.3 (3) | H27B—C27—H27C | 109.5 |
N2—C4—H4A | 109.6 | O1—C28—C27 | 113.4 (5) |
C3—C4—H4A | 109.6 | O1—C28—H28A | 108.9 |
N2—C4—H4B | 109.6 | C27—C28—H28A | 108.9 |
C3—C4—H4B | 109.6 | O1—C28—H28B | 108.9 |
H4A—C4—H4B | 108.1 | C27—C28—H28B | 108.9 |
C6—C5—C10 | 119.7 (3) | H28A—C28—H28B | 107.7 |
C6—C5—N2 | 122.0 (3) | C3—N1—C1 | 110.9 (3) |
C10—C5—N2 | 118.3 (3) | C3—N1—C2 | 109.8 (3) |
C5—C6—C7 | 120.9 (4) | C1—N1—C2 | 109.6 (3) |
C5—C6—H6 | 119.5 | C3—N1—Cd1 | 107.7 (2) |
C7—C6—H6 | 119.5 | C1—N1—Cd1 | 108.8 (2) |
C8—C7—C6 | 120.6 (4) | C2—N1—Cd1 | 109.9 (2) |
C8—C7—H7 | 119.7 | C5—N2—C4 | 113.1 (3) |
C6—C7—H7 | 119.7 | C5—N2—Cd1 | 112.9 (2) |
C7—C8—C9 | 120.4 (3) | C4—N2—Cd1 | 105.4 (2) |
C7—C8—H8 | 119.8 | C5—N2—H2 | 108.4 |
C9—C8—H8 | 119.8 | C4—N2—H2 | 108.4 |
C11—C9—C8 | 123.2 (3) | Cd1—N2—H2 | 108.4 |
C11—C9—C10 | 117.7 (3) | C13—N3—C10 | 118.7 (3) |
C8—C9—C10 | 119.1 (4) | C13—N3—Cd1 | 123.4 (2) |
N3—C10—C5 | 119.5 (3) | C10—N3—Cd1 | 117.7 (2) |
N3—C10—C9 | 121.1 (3) | C15—N4—C14 | 108.8 (4) |
C5—C10—C9 | 119.3 (3) | C15—N4—C16 | 113.4 (4) |
C12—C11—C9 | 120.2 (4) | C14—N4—C16 | 107.8 (3) |
C12—C11—H11 | 119.9 | C15—N4—Cd2 | 111.6 (3) |
C9—C11—H11 | 119.9 | C14—N4—Cd2 | 110.3 (2) |
C11—C12—C13 | 118.6 (4) | C16—N4—Cd2 | 104.7 (2) |
C11—C12—H12 | 120.7 | C18—N5—C17 | 114.2 (3) |
C13—C12—H12 | 120.7 | C18—N5—Cd2 | 113.0 (2) |
N3—C13—C12 | 123.5 (4) | C17—N5—Cd2 | 105.5 (2) |
N3—C13—H13 | 118.2 | C18—N5—H5 | 108.0 |
C12—C13—H13 | 118.2 | C17—N5—H5 | 108.0 |
N4—C14—H14A | 109.5 | Cd2—N5—H5 | 108.0 |
N4—C14—H14B | 109.5 | C26—N6—C23 | 118.0 (3) |
H14A—C14—H14B | 109.5 | C26—N6—Cd2 | 124.7 (2) |
N4—C14—H14C | 109.5 | C23—N6—Cd2 | 116.1 (2) |
H14A—C14—H14C | 109.5 | N3—Cd1—N2 | 71.48 (9) |
H14B—C14—H14C | 109.5 | N3—Cd1—N1 | 94.32 (10) |
N4—C15—H15A | 109.5 | N2—Cd1—N1 | 74.16 (10) |
N4—C15—H15B | 109.5 | N3—Cd1—Cl1 | 101.11 (7) |
H15A—C15—H15B | 109.5 | N2—Cd1—Cl1 | 162.14 (7) |
N4—C15—H15C | 109.5 | N1—Cd1—Cl1 | 90.61 (8) |
H15A—C15—H15C | 109.5 | N3—Cd1—Cl2 | 151.53 (7) |
H15B—C15—H15C | 109.5 | N2—Cd1—Cl2 | 85.18 (7) |
C17—C16—N4 | 114.0 (3) | N1—Cd1—Cl2 | 94.71 (7) |
C17—C16—H16A | 108.8 | Cl1—Cd1—Cl2 | 105.73 (3) |
N4—C16—H16A | 108.8 | N3—Cd1—Cl3 | 82.05 (7) |
C17—C16—H16B | 108.8 | N2—Cd1—Cl3 | 98.52 (7) |
N4—C16—H16B | 108.8 | N1—Cd1—Cl3 | 172.59 (7) |
H16A—C16—H16B | 107.6 | Cl1—Cd1—Cl3 | 96.41 (3) |
C16—C17—N5 | 111.8 (3) | Cl2—Cd1—Cl3 | 85.67 (3) |
C16—C17—H17A | 109.3 | N6—Cd2—N5 | 71.04 (9) |
N5—C17—H17A | 109.3 | N6—Cd2—N4 | 90.64 (10) |
C16—C17—H17B | 109.3 | N5—Cd2—N4 | 76.30 (10) |
N5—C17—H17B | 109.3 | N6—Cd2—Cl3 | 97.45 (7) |
H17A—C17—H17B | 107.9 | N5—Cd2—Cl3 | 163.54 (7) |
C19—C18—C23 | 119.3 (3) | N4—Cd2—Cl3 | 92.51 (8) |
C19—C18—N5 | 122.0 (3) | N6—Cd2—Cl4 | 160.78 (7) |
C23—C18—N5 | 118.7 (3) | N5—Cd2—Cl4 | 93.15 (7) |
C18—C19—C20 | 121.0 (4) | N4—Cd2—Cl4 | 96.26 (8) |
C18—C19—H19 | 119.5 | Cl3—Cd2—Cl4 | 100.13 (3) |
C20—C19—H19 | 119.5 | N6—Cd2—Cl2 | 82.90 (8) |
C21—C20—C19 | 120.9 (4) | N5—Cd2—Cl2 | 102.09 (7) |
C21—C20—H20 | 119.5 | N4—Cd2—Cl2 | 173.50 (8) |
C19—C20—H20 | 119.5 | Cl3—Cd2—Cl2 | 87.66 (3) |
C20—C21—C22 | 120.0 (4) | Cl4—Cd2—Cl2 | 90.11 (3) |
C20—C21—H21 | 120.0 | Cd1—Cl2—Cd2 | 91.85 (3) |
C22—C21—H21 | 120.0 | Cd2—Cl3—Cd1 | 92.05 (3) |
C24—C22—C23 | 117.9 (3) | C28—O1—H1 | 109.5 |
C24—C22—C21 | 123.0 (3) |
D—H···A | D—H | H···A | D···A | D—H···A |
N2—H2···Cl4 | 0.98 | 2.53 | 3.492 (3) | 166 |
N5—H5···O1 | 0.98 | 1.94 | 2.874 (4) | 158 |
O1—H1···Cl4 | 0.82 | 2.33 | 3.136 (3) | 166 |