
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804004982/hb6013sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S1600536804004982/hb6013Isup2.hkl |
CCDC reference: 238682
Data collection: XSCANS (Bruker, 1997); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXL97; software used to prepare material for publication: SHELXL97.
[CoCl3(C6H5N3)]·C6H5N3·H2O | Z = 2 |
Mr = 421.56 | F(000) = 424 |
Triclinic, P1 | Dx = 1.636 Mg m−3 |
Hall symbol: P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 6.8760 (8) Å | Cell parameters from 28 reflections |
b = 7.8033 (12) Å | θ = 5.3–12.6° |
c = 16.657 (3) Å | µ = 1.48 mm−1 |
α = 95.450 (13)° | T = 293 K |
β = 95.962 (8)° | Prism, blue |
γ = 103.989 (9)° | 0.4 × 0.4 × 0.2 mm |
V = 855.8 (2) Å3 |
Bruker P4 diffractometer | 4528 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.078 |
Graphite monochromator | θmax = 27.5°, θmin = 2.5° |
ω scans | h = −8→1 |
Absorption correction: ψ scan (North et al., 1968) | k = −9→10 |
Tmin = 0.611, Tmax = 0.744 | l = −21→21 |
4906 measured reflections | 3 standard reflections every 100 reflections |
4846 independent reflections | intensity decay: none |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.029 | w = 1/[σ2(Fo2) + (0.001P)2 + 0.65P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.065 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 0.31 e Å−3 |
4846 reflections | Δρmin = −0.27 e Å−3 |
416 parameters | Extinction correction: SHELXL97 (Sheldrick, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
3 restraints | Extinction coefficient: 0.0215 (4) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), 920 Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.016 (14) |
Experimental. Hydrogen atoms of benzotriazoles were generated theoretically. Hydrogen atoms of waters were found on difference Fourier map and moved to have standard O—H distanse. All hydrogen atoms were rided on their parent atoms in the final refinement. |
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.44477 (8) | 0.01444 (6) | 0.90021 (3) | 0.04761 (14) | |
Co2 | 0.55519 (8) | 0.48552 (6) | 0.39976 (3) | 0.04994 (15) | |
Cl1 | 0.2006 (2) | −0.24248 (15) | 0.89017 (7) | 0.0725 (4) | |
Cl2 | 0.3426 (2) | 0.22287 (16) | 0.97694 (6) | 0.0726 (4) | |
Cl3 | 0.7531 (3) | −0.0145 (3) | 0.93712 (9) | 0.0988 (5) | |
Cl4 | 0.6619 (3) | 0.24195 (16) | 0.42135 (7) | 0.0762 (4) | |
Cl5 | 0.7827 (3) | 0.72395 (17) | 0.46861 (9) | 0.0987 (6) | |
Cl6 | 0.2407 (3) | 0.4751 (3) | 0.43038 (9) | 0.0914 (5) | |
N1 | 0.4455 (5) | 0.0917 (4) | 0.78737 (18) | 0.0447 (7) | |
N2 | 0.3859 (6) | −0.0320 (4) | 0.72391 (19) | 0.0502 (8) | |
N3 | 0.3929 (6) | 0.0507 (5) | 0.6576 (2) | 0.0503 (8) | |
H3A | 0.3610 | −0.0027 | 0.6087 | 0.060* | |
N4 | 0.5288 (6) | 0.5119 (4) | 0.27986 (18) | 0.0457 (7) | |
N5 | 0.4785 (6) | 0.3693 (4) | 0.22465 (19) | 0.0526 (9) | |
N6 | 0.4664 (6) | 0.4286 (5) | 0.15252 (19) | 0.0554 (9) | |
H6A | 0.4353 | 0.3600 | 0.1070 | 0.066* | |
N7 | 0.9893 (6) | 0.4709 (5) | 0.5897 (2) | 0.0562 (9) | |
N8 | 1.0597 (7) | 0.6211 (5) | 0.6382 (2) | 0.0619 (10) | |
N9 | 1.0799 (6) | 0.5722 (5) | 0.7112 (2) | 0.0544 (9) | |
H9B | 1.1236 | 0.6464 | 0.7546 | 0.065* | |
N10 | 0.0518 (7) | 0.8804 (5) | 0.0750 (2) | 0.0627 (11) | |
H10B | 0.0444 | 0.9015 | 0.0252 | 0.075* | |
N11 | 0.0965 (8) | 1.0068 (5) | 0.1375 (2) | 0.0690 (11) | |
N12 | 0.0897 (7) | 0.9206 (5) | 0.2022 (2) | 0.0592 (9) | |
C1 | 0.4912 (6) | 0.2565 (5) | 0.7613 (2) | 0.0447 (8) | |
C2 | 0.4569 (6) | 0.2308 (6) | 0.6769 (2) | 0.0458 (8) | |
C3 | 0.4845 (8) | 0.3729 (7) | 0.6308 (3) | 0.0593 (11) | |
H3B | 0.4608 | 0.3550 | 0.5743 | 0.071* | |
C4 | 0.5477 (8) | 0.5389 (6) | 0.6727 (3) | 0.0680 (13) | |
H4A | 0.5677 | 0.6368 | 0.6440 | 0.082* | |
C5 | 0.5837 (8) | 0.5672 (6) | 0.7579 (4) | 0.0687 (13) | |
H5A | 0.6269 | 0.6832 | 0.7839 | 0.082* | |
C6 | 0.5571 (7) | 0.4292 (6) | 0.8038 (3) | 0.0568 (11) | |
H6B | 0.5813 | 0.4485 | 0.8603 | 0.068* | |
C7 | 0.5483 (6) | 0.6623 (5) | 0.2421 (2) | 0.0417 (8) | |
C8 | 0.5086 (7) | 0.6086 (6) | 0.1584 (2) | 0.0459 (9) | |
C9 | 0.5173 (8) | 0.7324 (7) | 0.1020 (3) | 0.0588 (11) | |
H9A | 0.4934 | 0.6973 | 0.0462 | 0.071* | |
C10 | 0.5624 (8) | 0.9050 (7) | 0.1336 (3) | 0.0646 (13) | |
H10A | 0.5690 | 0.9910 | 0.0983 | 0.078* | |
C11 | 0.6003 (8) | 0.9608 (6) | 0.2188 (3) | 0.0615 (12) | |
H11A | 0.6297 | 1.0816 | 0.2375 | 0.074* | |
C12 | 0.5946 (7) | 0.8420 (5) | 0.2735 (2) | 0.0516 (10) | |
H12A | 0.6202 | 0.8784 | 0.3292 | 0.062* | |
C13 | 0.9661 (7) | 0.3245 (5) | 0.6304 (2) | 0.0472 (9) | |
C14 | 1.0247 (6) | 0.3921 (6) | 0.7116 (2) | 0.0449 (9) | |
C15 | 1.0187 (7) | 0.2826 (7) | 0.7731 (3) | 0.0592 (11) | |
H15A | 1.0547 | 0.3283 | 0.8278 | 0.071* | |
C16 | 0.9558 (8) | 0.1017 (7) | 0.7478 (3) | 0.0681 (13) | |
H16A | 0.9502 | 0.0225 | 0.7864 | 0.082* | |
C17 | 0.9004 (8) | 0.0351 (6) | 0.6652 (4) | 0.0706 (14) | |
H17A | 0.8598 | −0.0876 | 0.6511 | 0.085* | |
C18 | 0.9029 (8) | 0.1401 (6) | 0.6051 (3) | 0.0616 (12) | |
H18A | 0.8654 | 0.0935 | 0.5506 | 0.074* | |
C19 | 0.0184 (8) | 0.7133 (6) | 0.0973 (3) | 0.0545 (10) | |
C20 | 0.0444 (7) | 0.7418 (6) | 0.1816 (3) | 0.0523 (10) | |
C21 | 0.0244 (8) | 0.5962 (8) | 0.2273 (3) | 0.0677 (14) | |
H21A | 0.0419 | 0.6126 | 0.2839 | 0.081* | |
C22 | −0.0214 (10) | 0.4330 (8) | 0.1850 (4) | 0.0813 (17) | |
H22A | −0.0349 | 0.3343 | 0.2131 | 0.098* | |
C23 | −0.0492 (9) | 0.4073 (7) | 0.0996 (4) | 0.0812 (16) | |
H23A | −0.0823 | 0.2916 | 0.0731 | 0.097* | |
C24 | −0.0300 (9) | 0.5433 (7) | 0.0545 (3) | 0.0691 (13) | |
H24A | −0.0479 | 0.5247 | −0.0021 | 0.083* | |
O1W | 0.1158 (10) | 0.0547 (7) | 0.3551 (3) | 0.131 (2) | |
H1A | 0.2435 | 0.0852 | 0.3561 | 0.157* | |
H1B | 0.0696 | 0.1455 | 0.3636 | 0.157* | |
O2W | 0.3207 (10) | 0.9007 (6) | 0.5000 (2) | 0.128 (2) | |
H2A | 0.2569 | 0.9538 | 0.4610 | 0.153* | |
H2B | 0.3107 | 0.7942 | 0.4797 | 0.153* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0536 (3) | 0.0558 (3) | 0.0346 (2) | 0.0166 (3) | 0.0029 (2) | 0.0073 (2) |
Co2 | 0.0641 (4) | 0.0512 (3) | 0.0350 (2) | 0.0166 (3) | 0.0036 (3) | 0.0062 (2) |
Cl1 | 0.0985 (10) | 0.0597 (6) | 0.0480 (5) | −0.0031 (7) | 0.0181 (6) | 0.0019 (4) |
Cl2 | 0.1043 (11) | 0.0711 (7) | 0.0431 (5) | 0.0295 (7) | 0.0097 (6) | −0.0076 (5) |
Cl3 | 0.0707 (9) | 0.1849 (16) | 0.0602 (7) | 0.0598 (10) | 0.0066 (6) | 0.0426 (8) |
Cl4 | 0.1122 (12) | 0.0628 (6) | 0.0582 (6) | 0.0369 (7) | −0.0034 (7) | 0.0079 (5) |
Cl5 | 0.1390 (16) | 0.0623 (7) | 0.0703 (8) | 0.0033 (9) | −0.0369 (10) | −0.0011 (6) |
Cl6 | 0.0859 (11) | 0.1386 (13) | 0.0676 (7) | 0.0487 (10) | 0.0315 (7) | 0.0260 (8) |
N1 | 0.0507 (19) | 0.0479 (16) | 0.0385 (14) | 0.0178 (16) | 0.0040 (14) | 0.0078 (12) |
N2 | 0.061 (2) | 0.0512 (17) | 0.0400 (15) | 0.0181 (17) | 0.0034 (16) | 0.0050 (13) |
N3 | 0.058 (2) | 0.0562 (19) | 0.0380 (15) | 0.0176 (18) | 0.0061 (16) | 0.0041 (14) |
N4 | 0.057 (2) | 0.0449 (16) | 0.0359 (14) | 0.0148 (16) | 0.0041 (14) | 0.0038 (12) |
N5 | 0.070 (2) | 0.0473 (17) | 0.0399 (15) | 0.0193 (18) | 0.0015 (17) | 0.0003 (13) |
N6 | 0.071 (3) | 0.0605 (19) | 0.0358 (15) | 0.025 (2) | 0.0016 (17) | −0.0011 (14) |
N7 | 0.064 (2) | 0.060 (2) | 0.0430 (17) | 0.0146 (19) | 0.0013 (17) | 0.0081 (15) |
N8 | 0.069 (3) | 0.0536 (19) | 0.062 (2) | 0.014 (2) | −0.001 (2) | 0.0128 (17) |
N9 | 0.058 (2) | 0.0545 (19) | 0.0478 (18) | 0.0169 (18) | −0.0025 (17) | −0.0032 (14) |
N10 | 0.074 (3) | 0.069 (2) | 0.0492 (19) | 0.025 (2) | 0.003 (2) | 0.0157 (17) |
N11 | 0.082 (3) | 0.064 (2) | 0.065 (2) | 0.027 (2) | 0.003 (2) | 0.0133 (19) |
N12 | 0.060 (2) | 0.065 (2) | 0.055 (2) | 0.019 (2) | 0.0042 (19) | 0.0085 (17) |
C1 | 0.043 (2) | 0.051 (2) | 0.0441 (18) | 0.0166 (18) | 0.0065 (17) | 0.0089 (15) |
C2 | 0.044 (2) | 0.054 (2) | 0.0439 (18) | 0.0180 (18) | 0.0095 (17) | 0.0114 (16) |
C3 | 0.060 (3) | 0.073 (3) | 0.055 (2) | 0.025 (3) | 0.019 (2) | 0.028 (2) |
C4 | 0.068 (3) | 0.063 (3) | 0.088 (4) | 0.025 (3) | 0.031 (3) | 0.039 (3) |
C5 | 0.065 (3) | 0.048 (2) | 0.095 (4) | 0.014 (2) | 0.021 (3) | 0.009 (2) |
C6 | 0.058 (3) | 0.056 (2) | 0.054 (2) | 0.011 (2) | 0.008 (2) | −0.0005 (18) |
C7 | 0.044 (2) | 0.0475 (19) | 0.0374 (17) | 0.0164 (17) | 0.0060 (16) | 0.0088 (14) |
C8 | 0.048 (2) | 0.057 (2) | 0.0379 (17) | 0.021 (2) | 0.0090 (17) | 0.0069 (15) |
C9 | 0.063 (3) | 0.079 (3) | 0.044 (2) | 0.028 (3) | 0.010 (2) | 0.022 (2) |
C10 | 0.066 (3) | 0.075 (3) | 0.065 (3) | 0.028 (3) | 0.016 (3) | 0.035 (2) |
C11 | 0.069 (3) | 0.051 (2) | 0.068 (3) | 0.019 (2) | 0.010 (2) | 0.016 (2) |
C12 | 0.062 (3) | 0.046 (2) | 0.048 (2) | 0.017 (2) | 0.009 (2) | 0.0052 (16) |
C13 | 0.044 (2) | 0.051 (2) | 0.0466 (19) | 0.0128 (18) | 0.0036 (17) | 0.0062 (16) |
C14 | 0.042 (2) | 0.054 (2) | 0.0411 (18) | 0.0165 (18) | 0.0053 (16) | 0.0055 (15) |
C15 | 0.060 (3) | 0.080 (3) | 0.046 (2) | 0.028 (3) | 0.011 (2) | 0.021 (2) |
C16 | 0.057 (3) | 0.074 (3) | 0.086 (3) | 0.024 (3) | 0.021 (3) | 0.040 (3) |
C17 | 0.058 (3) | 0.048 (2) | 0.104 (4) | 0.012 (2) | 0.005 (3) | 0.010 (2) |
C18 | 0.058 (3) | 0.051 (2) | 0.071 (3) | 0.014 (2) | −0.001 (2) | −0.004 (2) |
C19 | 0.054 (3) | 0.066 (3) | 0.048 (2) | 0.022 (2) | 0.008 (2) | 0.0107 (18) |
C20 | 0.046 (2) | 0.058 (2) | 0.054 (2) | 0.015 (2) | 0.0037 (19) | 0.0101 (18) |
C21 | 0.055 (3) | 0.088 (4) | 0.069 (3) | 0.024 (3) | 0.014 (3) | 0.033 (3) |
C22 | 0.072 (4) | 0.067 (3) | 0.114 (5) | 0.020 (3) | 0.021 (4) | 0.037 (3) |
C23 | 0.070 (4) | 0.056 (3) | 0.115 (5) | 0.012 (3) | 0.016 (4) | 0.003 (3) |
C24 | 0.071 (3) | 0.069 (3) | 0.066 (3) | 0.018 (3) | 0.011 (3) | −0.002 (2) |
O1W | 0.167 (6) | 0.129 (4) | 0.077 (3) | 0.018 (4) | 0.007 (3) | −0.021 (3) |
O2W | 0.201 (7) | 0.113 (3) | 0.063 (2) | 0.043 (4) | 0.013 (3) | −0.015 (2) |
Co1—N1 | 2.028 (3) | C5—H5A | 0.9300 |
Co1—Cl3 | 2.2162 (16) | C6—H6B | 0.9300 |
Co1—Cl2 | 2.2620 (13) | C7—C8 | 1.396 (5) |
Co1—Cl1 | 2.2622 (14) | C7—C12 | 1.397 (5) |
Co2—N4 | 2.021 (3) | C8—C9 | 1.405 (6) |
Co2—Cl4 | 2.2427 (13) | C9—C10 | 1.348 (7) |
Co2—Cl5 | 2.2448 (15) | C9—H9A | 0.9300 |
Co2—Cl6 | 2.2569 (18) | C10—C11 | 1.422 (7) |
N1—N2 | 1.320 (4) | C10—H10A | 0.9300 |
N1—C1 | 1.370 (5) | C11—C12 | 1.357 (6) |
N2—N3 | 1.331 (4) | C11—H11A | 0.9300 |
N3—C2 | 1.363 (5) | C12—H12A | 0.9300 |
N3—H3A | 0.8600 | C13—C14 | 1.386 (5) |
N4—N5 | 1.326 (4) | C13—C18 | 1.408 (6) |
N4—C7 | 1.368 (4) | C14—C15 | 1.392 (6) |
N5—N6 | 1.330 (4) | C15—C16 | 1.383 (7) |
N6—C8 | 1.356 (5) | C15—H15A | 0.9300 |
N6—H6A | 0.8600 | C16—C17 | 1.403 (8) |
N7—N8 | 1.314 (5) | C16—H16A | 0.9300 |
N7—C13 | 1.368 (5) | C17—C18 | 1.351 (7) |
N8—N9 | 1.312 (5) | C17—H17A | 0.9300 |
N9—C14 | 1.365 (5) | C18—H18A | 0.9300 |
N9—H9B | 0.8600 | C19—C20 | 1.386 (6) |
N10—N11 | 1.321 (5) | C19—C24 | 1.391 (7) |
N10—C19 | 1.363 (6) | C20—C21 | 1.414 (6) |
N10—H10B | 0.8600 | C21—C22 | 1.345 (8) |
N11—N12 | 1.322 (5) | C21—H21A | 0.9300 |
N12—C20 | 1.356 (6) | C22—C23 | 1.403 (8) |
C1—C2 | 1.388 (5) | C22—H22A | 0.9300 |
C1—C6 | 1.407 (6) | C23—C24 | 1.347 (8) |
C2—C3 | 1.395 (6) | C23—H23A | 0.9300 |
C3—C4 | 1.359 (7) | C24—H24A | 0.9300 |
C3—H3B | 0.9300 | O1W—H1A | 0.8500 |
C4—C5 | 1.401 (7) | O1W—H1B | 0.8500 |
C4—H4A | 0.9300 | O2W—H2A | 0.9299 |
C5—C6 | 1.367 (6) | O2W—H2B | 0.8500 |
N1—Co1—Cl3 | 106.18 (11) | N4—C7—C12 | 131.3 (3) |
N1—Co1—Cl2 | 105.75 (10) | C8—C7—C12 | 121.2 (3) |
Cl3—Co1—Cl2 | 116.64 (7) | N6—C8—C7 | 103.6 (3) |
N1—Co1—Cl1 | 106.87 (10) | N6—C8—C9 | 134.7 (4) |
Cl3—Co1—Cl1 | 113.72 (8) | C7—C8—C9 | 121.7 (4) |
Cl2—Co1—Cl1 | 106.99 (6) | C10—C9—C8 | 116.0 (4) |
N4—Co2—Cl4 | 110.29 (10) | C10—C9—H9A | 122.0 |
N4—Co2—Cl5 | 109.45 (10) | C8—C9—H9A | 122.0 |
Cl4—Co2—Cl5 | 108.41 (6) | C9—C10—C11 | 122.6 (4) |
N4—Co2—Cl6 | 102.70 (12) | C9—C10—H10A | 118.7 |
Cl4—Co2—Cl6 | 114.39 (7) | C11—C10—H10A | 118.7 |
Cl5—Co2—Cl6 | 111.44 (8) | C12—C11—C10 | 121.5 (4) |
N2—N1—C1 | 109.6 (3) | C12—C11—H11A | 119.2 |
N2—N1—Co1 | 118.4 (2) | C10—C11—H11A | 119.2 |
C1—N1—Co1 | 132.0 (3) | C11—C12—C7 | 116.8 (4) |
N1—N2—N3 | 107.3 (3) | C11—C12—H12A | 121.6 |
N2—N3—C2 | 111.5 (3) | C7—C12—H12A | 121.6 |
N2—N3—H3A | 124.3 | N7—C13—C14 | 105.0 (4) |
C2—N3—H3A | 124.3 | N7—C13—C18 | 133.4 (4) |
N5—N4—C7 | 109.8 (3) | C14—C13—C18 | 121.7 (4) |
N5—N4—Co2 | 120.4 (2) | N9—C14—C13 | 104.2 (3) |
C7—N4—Co2 | 129.8 (2) | N9—C14—C15 | 133.5 (4) |
N4—N5—N6 | 106.4 (3) | C13—C14—C15 | 122.2 (4) |
N5—N6—C8 | 112.8 (3) | C16—C15—C14 | 115.7 (4) |
N5—N6—H6A | 123.6 | C16—C15—H15A | 122.1 |
C8—N6—H6A | 123.6 | C14—C15—H15A | 122.1 |
N8—N7—C13 | 112.8 (3) | C15—C16—C17 | 121.4 (4) |
N9—N8—N7 | 104.4 (3) | C15—C16—H16A | 119.3 |
N8—N9—C14 | 113.5 (3) | C17—C16—H16A | 119.3 |
N8—N9—H9B | 123.2 | C18—C17—C16 | 123.4 (5) |
C14—N9—H9B | 123.2 | C18—C17—H17A | 118.3 |
N11—N10—C19 | 113.3 (4) | C16—C17—H17A | 118.3 |
N11—N10—H10B | 123.4 | C17—C18—C13 | 115.5 (5) |
C19—N10—H10B | 123.4 | C17—C18—H18A | 122.2 |
N10—N11—N12 | 104.6 (4) | C13—C18—H18A | 122.2 |
N11—N12—C20 | 112.0 (4) | N10—C19—C20 | 103.8 (4) |
N1—C1—C2 | 107.3 (3) | N10—C19—C24 | 134.0 (4) |
N1—C1—C6 | 132.0 (4) | C20—C19—C24 | 122.2 (4) |
C2—C1—C6 | 120.7 (4) | N12—C20—C19 | 106.2 (4) |
N3—C2—C1 | 104.4 (3) | N12—C20—C21 | 133.4 (4) |
N3—C2—C3 | 133.5 (4) | C19—C20—C21 | 120.4 (5) |
C1—C2—C3 | 122.0 (4) | C22—C21—C20 | 116.7 (5) |
C4—C3—C2 | 116.6 (4) | C22—C21—H21A | 121.7 |
C4—C3—H3B | 121.7 | C20—C21—H21A | 121.7 |
C2—C3—H3B | 121.7 | C21—C22—C23 | 122.0 (5) |
C3—C4—C5 | 122.1 (4) | C21—C22—H22A | 119.0 |
C3—C4—H4A | 118.9 | C23—C22—H22A | 119.0 |
C5—C4—H4A | 118.9 | C24—C23—C22 | 122.6 (5) |
C6—C5—C4 | 121.9 (4) | C24—C23—H23A | 118.7 |
C6—C5—H5A | 119.0 | C22—C23—H23A | 118.7 |
C4—C5—H5A | 119.0 | C23—C24—C19 | 116.2 (5) |
C5—C6—C1 | 116.7 (4) | C23—C24—H24A | 121.9 |
C5—C6—H6B | 121.7 | C19—C24—H24A | 121.9 |
C1—C6—H6B | 121.7 | H1A—O1W—H1B | 110.8 |
N4—C7—C8 | 107.5 (3) | H2A—O2W—H2B | 107.3 |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O2Wi | 0.86 | 1.86 | 2.716 (5) | 173 |
N6—H6A···Cl2ii | 0.86 | 2.28 | 3.128 (3) | 170 |
N9—H9B···Cl1iii | 0.86 | 2.30 | 3.123 (4) | 160 |
N10—H10B···Cl3iv | 0.86 | 2.61 | 3.218 (4) | 129 |
O1W—H1A···Cl4 | 0.85 | 2.89 | 3.692 (7) | 158 |
O1W—H1B···Cl6 | 0.85 | 2.64 | 3.272 (5) | 132 |
O2W—H2A···O1Wv | 0.93 | 2.22 | 3.148 (7) | 172 |
O2W—H2B···Cl6 | 0.85 | 2.46 | 3.306 (5) | 172 |
Symmetry codes: (i) x, y−1, z; (ii) x, y, z−1; (iii) x+1, y+1, z; (iv) x−1, y+1, z−1; (v) x, y+1, z. |