Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806006349/kp6080sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806006349/kp6080Isup2.hkl |
CCDC reference: 601204
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- R factor = 0.040
- wR factor = 0.107
- Data-to-parameter ratio = 15.5
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT354_ALERT_3_C Short O-H Bond (0.82A) O2 - H1O2 ... 0.63 Ang. PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C1 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C14 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C15 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C28 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 O1 -CU1 -N1 -C2 7.40 1.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 O1 -CU1 -N1 -C13 -174.40 1.40 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 O2 -CU2 -N4 -C25 24.60 1.20 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 29 O2 -CU2 -N4 -C26 -149.60 1.10 1.555 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C14 H14 Cl2 Cu N2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 15 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 2 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003).
[CuCl2(C14H12N2)(H2O)] | Z = 4 |
Mr = 360.71 | F(000) = 732 |
Triclinic, P1 | Dx = 1.578 Mg m−3 |
a = 7.5047 (6) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 11.3643 (9) Å | Cell parameters from 3160 reflections |
c = 19.3670 (15) Å | θ = 2.4–26.0° |
α = 100.981 (1)° | µ = 1.79 mm−1 |
β = 100.913 (1)° | T = 293 K |
γ = 104.753 (1)° | Plate, green |
V = 1518.0 (2) Å3 | 0.22 × 0.12 × 0.07 mm |
Siemens SMART 1000 CCD area-detector diffractometer | 5846 independent reflections |
Radiation source: fine-focus sealed tube | 4664 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.016 |
Detector resolution: 8.33 pixels mm-1 | θmax = 26.0°, θmin = 1.9° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −9→13 |
Tmin = 0.695, Tmax = 0.885 | l = −23→19 |
8719 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0557P)2 + 0.7477P] where P = (Fo2 + 2Fc2)/3 |
5846 reflections | (Δ/σ)max = 0.001 |
377 parameters | Δρmax = 0.48 e Å−3 |
0 restraints | Δρmin = −0.38 e Å−3 |
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 | ||
Cu1 | 0.72132 (6) | 0.82622 (4) | 0.16367 (2) | 0.03710 (12) | |
Cu2 | 1.24636 (6) | 0.66183 (4) | 0.34020 (2) | 0.04013 (13) | |
Cl1 | 0.39194 (12) | 0.75849 (9) | 0.13288 (5) | 0.0462 (2) | |
Cl2 | 1.02216 (13) | 0.94339 (9) | 0.23343 (5) | 0.0501 (2) | |
Cl3 | 0.99424 (12) | 0.72371 (8) | 0.37113 (5) | 0.0449 (2) | |
Cl4 | 1.38603 (14) | 0.53689 (8) | 0.27381 (5) | 0.0489 (2) | |
O1 | 0.7162 (5) | 0.7079 (3) | 0.22538 (18) | 0.0587 (8) | |
O2 | 1.2054 (7) | 0.7347 (4) | 0.2579 (2) | 0.0888 (15) | |
N1 | 0.7206 (4) | 0.9565 (3) | 0.10760 (14) | 0.0406 (7) | |
N2 | 0.7616 (4) | 0.7272 (3) | 0.05963 (17) | 0.0501 (7) | |
N3 | 1.4948 (4) | 0.8008 (2) | 0.42502 (14) | 0.0381 (6) | |
N4 | 1.2541 (4) | 0.5733 (2) | 0.42011 (14) | 0.0358 (6) | |
C1 | 0.6680 (7) | 1.0963 (4) | 0.2082 (2) | 0.0650 (12) | |
H1B | 0.6656 | 1.0249 | 0.2281 | 0.098* | |
H1C | 0.5480 | 1.1131 | 0.2049 | 0.098* | |
H1D | 0.7679 | 1.1683 | 0.2392 | 0.098* | |
C2 | 0.7024 (5) | 1.0696 (3) | 0.1351 (2) | 0.0489 (9) | |
C3 | 0.7128 (6) | 1.1591 (4) | 0.0939 (3) | 0.0642 (12) | |
H3A | 0.7019 | 1.2376 | 0.1133 | 0.077* | |
C4 | 0.7385 (6) | 1.1324 (4) | 0.0266 (3) | 0.0672 (13) | |
H4A | 0.7461 | 1.1928 | 0.0000 | 0.081* | |
C5 | 0.7538 (5) | 1.0147 (5) | −0.0040 (2) | 0.0578 (11) | |
C6 | 0.7751 (6) | 0.9788 (7) | −0.0748 (3) | 0.0811 (16) | |
H6A | 0.7831 | 1.0361 | −0.1034 | 0.097* | |
C7 | 0.7841 (6) | 0.8625 (6) | −0.1019 (2) | 0.0746 (15) | |
H7A | 0.7947 | 0.8405 | −0.1494 | 0.089* | |
C8 | 0.7775 (6) | 0.7715 (5) | −0.0586 (2) | 0.0661 (12) | |
C9 | 0.7865 (7) | 0.6526 (6) | −0.0822 (3) | 0.0877 (17) | |
H9A | 0.7933 | 0.6259 | −0.1298 | 0.105* | |
C10 | 0.7860 (7) | 0.5722 (5) | −0.0390 (3) | 0.0874 (17) | |
H10A | 0.7931 | 0.4919 | −0.0565 | 0.105* | |
C11 | 0.7743 (6) | 0.6139 (4) | 0.0353 (3) | 0.0671 (12) | |
C12 | 0.7613 (5) | 0.8048 (4) | 0.01348 (18) | 0.0498 (9) | |
C13 | 0.7451 (5) | 0.9267 (4) | 0.03984 (18) | 0.0461 (9) | |
C14 | 0.7762 (8) | 0.5304 (4) | 0.0857 (3) | 0.0943 (18) | |
H14A | 0.7685 | 0.5737 | 0.1322 | 0.142* | |
H14B | 0.8919 | 0.5078 | 0.0911 | 0.142* | |
H14C | 0.6692 | 0.4558 | 0.0664 | 0.142* | |
C15 | 1.6152 (7) | 0.9494 (4) | 0.3566 (2) | 0.0700 (13) | |
H15A | 1.5209 | 0.8857 | 0.3178 | 0.105* | |
H15B | 1.7382 | 0.9598 | 0.3468 | 0.105* | |
H15C | 1.5856 | 1.0274 | 0.3606 | 0.105* | |
C16 | 1.6165 (5) | 0.9107 (3) | 0.4267 (2) | 0.0471 (8) | |
C17 | 1.7431 (6) | 0.9883 (4) | 0.4921 (2) | 0.0575 (10) | |
H17A | 1.8245 | 1.0652 | 0.4921 | 0.069* | |
C18 | 1.7482 (5) | 0.9526 (4) | 0.5551 (2) | 0.0554 (10) | |
H18A | 1.8320 | 1.0049 | 0.5981 | 0.066* | |
C19 | 1.6266 (5) | 0.8365 (3) | 0.55520 (19) | 0.0446 (8) | |
C20 | 1.6261 (6) | 0.7904 (4) | 0.6185 (2) | 0.0545 (10) | |
H20A | 1.7060 | 0.8401 | 0.6629 | 0.065* | |
C21 | 1.5122 (6) | 0.6762 (4) | 0.61510 (19) | 0.0509 (9) | |
H21A | 1.5161 | 0.6473 | 0.6570 | 0.061* | |
C22 | 1.3851 (5) | 0.5983 (3) | 0.54811 (18) | 0.0408 (8) | |
C23 | 1.2668 (5) | 0.4772 (4) | 0.5419 (2) | 0.0471 (9) | |
H23A | 1.2706 | 0.4435 | 0.5821 | 0.056* | |
C24 | 1.1470 (5) | 0.4098 (3) | 0.4767 (2) | 0.0478 (9) | |
H24A | 1.0682 | 0.3296 | 0.4724 | 0.057* | |
C25 | 1.1402 (5) | 0.4596 (3) | 0.41541 (19) | 0.0416 (8) | |
C26 | 1.3757 (4) | 0.6422 (3) | 0.48486 (16) | 0.0347 (7) | |
C27 | 1.5001 (5) | 0.7634 (3) | 0.48788 (17) | 0.0372 (7) | |
C28 | 1.0058 (6) | 0.3876 (4) | 0.3442 (2) | 0.0576 (10) | |
H28A | 1.0212 | 0.4362 | 0.3090 | 0.086* | |
H28B | 0.8775 | 0.3704 | 0.3492 | 0.086* | |
H28C | 1.0318 | 0.3098 | 0.3283 | 0.086* | |
H2O1 | 0.624 (7) | 0.676 (5) | 0.230 (3) | 0.071 (17)* | |
H1O1 | 0.798 (8) | 0.728 (5) | 0.265 (3) | 0.090 (18)* | |
H1O2 | 1.153 (6) | 0.770 (4) | 0.256 (2) | 0.055 (15)* | |
H2O2 | 1.271 (7) | 0.742 (5) | 0.231 (3) | 0.085 (17)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0444 (2) | 0.0373 (2) | 0.0325 (2) | 0.01282 (18) | 0.00748 (17) | 0.01710 (18) |
Cu2 | 0.0461 (2) | 0.0467 (3) | 0.0355 (2) | 0.0173 (2) | 0.01306 (18) | 0.02170 (19) |
Cl1 | 0.0439 (5) | 0.0584 (5) | 0.0432 (5) | 0.0159 (4) | 0.0116 (4) | 0.0271 (4) |
Cl2 | 0.0489 (5) | 0.0500 (5) | 0.0477 (5) | 0.0111 (4) | −0.0006 (4) | 0.0214 (4) |
Cl3 | 0.0427 (4) | 0.0537 (5) | 0.0463 (5) | 0.0161 (4) | 0.0141 (4) | 0.0257 (4) |
Cl4 | 0.0659 (6) | 0.0466 (5) | 0.0423 (5) | 0.0203 (4) | 0.0219 (4) | 0.0174 (4) |
O1 | 0.0469 (17) | 0.071 (2) | 0.066 (2) | 0.0125 (15) | 0.0065 (16) | 0.0483 (17) |
O2 | 0.122 (3) | 0.144 (4) | 0.082 (2) | 0.101 (3) | 0.070 (2) | 0.090 (3) |
N1 | 0.0403 (15) | 0.0428 (16) | 0.0324 (14) | 0.0034 (12) | −0.0008 (12) | 0.0172 (13) |
N2 | 0.0455 (17) | 0.0456 (18) | 0.0542 (19) | 0.0084 (14) | 0.0172 (14) | 0.0037 (15) |
N3 | 0.0452 (15) | 0.0354 (15) | 0.0387 (15) | 0.0141 (13) | 0.0156 (12) | 0.0136 (12) |
N4 | 0.0403 (15) | 0.0350 (15) | 0.0369 (15) | 0.0127 (12) | 0.0125 (12) | 0.0156 (12) |
C1 | 0.084 (3) | 0.049 (2) | 0.055 (2) | 0.030 (2) | −0.002 (2) | 0.003 (2) |
C2 | 0.0434 (19) | 0.038 (2) | 0.058 (2) | 0.0084 (16) | −0.0064 (17) | 0.0196 (18) |
C3 | 0.059 (2) | 0.054 (2) | 0.076 (3) | 0.010 (2) | −0.002 (2) | 0.038 (2) |
C4 | 0.046 (2) | 0.069 (3) | 0.088 (3) | 0.007 (2) | 0.002 (2) | 0.054 (3) |
C5 | 0.0287 (17) | 0.095 (3) | 0.045 (2) | 0.0016 (19) | 0.0023 (15) | 0.039 (2) |
C6 | 0.052 (3) | 0.147 (5) | 0.054 (3) | 0.024 (3) | 0.012 (2) | 0.055 (3) |
C7 | 0.045 (2) | 0.148 (5) | 0.029 (2) | 0.019 (3) | 0.0114 (17) | 0.031 (3) |
C8 | 0.042 (2) | 0.097 (4) | 0.045 (2) | 0.009 (2) | 0.0088 (17) | 0.000 (2) |
C9 | 0.063 (3) | 0.114 (5) | 0.061 (3) | 0.008 (3) | 0.016 (2) | −0.010 (3) |
C10 | 0.069 (3) | 0.066 (3) | 0.103 (4) | 0.008 (3) | 0.031 (3) | −0.027 (3) |
C11 | 0.055 (2) | 0.054 (3) | 0.080 (3) | 0.006 (2) | 0.024 (2) | −0.002 (2) |
C12 | 0.0310 (17) | 0.078 (3) | 0.0299 (18) | 0.0023 (17) | 0.0067 (14) | 0.0096 (18) |
C13 | 0.0309 (17) | 0.063 (2) | 0.0352 (19) | −0.0012 (16) | −0.0006 (14) | 0.0212 (18) |
C14 | 0.101 (4) | 0.046 (3) | 0.148 (5) | 0.031 (3) | 0.056 (4) | 0.015 (3) |
C15 | 0.096 (3) | 0.052 (2) | 0.068 (3) | 0.008 (2) | 0.044 (3) | 0.024 (2) |
C16 | 0.054 (2) | 0.0382 (19) | 0.055 (2) | 0.0128 (17) | 0.0256 (18) | 0.0133 (17) |
C17 | 0.055 (2) | 0.044 (2) | 0.072 (3) | 0.0046 (18) | 0.023 (2) | 0.015 (2) |
C18 | 0.052 (2) | 0.051 (2) | 0.052 (2) | 0.0100 (19) | 0.0051 (18) | 0.0026 (19) |
C19 | 0.0452 (19) | 0.046 (2) | 0.043 (2) | 0.0169 (17) | 0.0096 (16) | 0.0088 (16) |
C20 | 0.063 (2) | 0.057 (2) | 0.037 (2) | 0.021 (2) | 0.0003 (17) | 0.0078 (18) |
C21 | 0.066 (2) | 0.061 (2) | 0.0350 (19) | 0.029 (2) | 0.0121 (17) | 0.0213 (18) |
C22 | 0.050 (2) | 0.045 (2) | 0.0390 (18) | 0.0241 (17) | 0.0159 (15) | 0.0198 (16) |
C23 | 0.053 (2) | 0.055 (2) | 0.051 (2) | 0.0271 (18) | 0.0246 (18) | 0.0300 (19) |
C24 | 0.050 (2) | 0.045 (2) | 0.061 (2) | 0.0176 (17) | 0.0242 (19) | 0.0283 (19) |
C25 | 0.0419 (18) | 0.0370 (18) | 0.049 (2) | 0.0102 (15) | 0.0191 (16) | 0.0139 (16) |
C26 | 0.0375 (17) | 0.0401 (18) | 0.0327 (16) | 0.0155 (14) | 0.0115 (14) | 0.0160 (14) |
C27 | 0.0405 (17) | 0.0391 (18) | 0.0383 (17) | 0.0181 (15) | 0.0117 (14) | 0.0148 (15) |
C28 | 0.055 (2) | 0.050 (2) | 0.057 (2) | 0.0000 (19) | 0.0106 (19) | 0.0132 (19) |
Cu1—O1 | 1.960 (3) | C8—C9 | 1.364 (7) |
Cu1—N1 | 1.997 (3) | C8—C12 | 1.412 (5) |
Cu1—N2 | 2.227 (3) | C9—C10 | 1.350 (7) |
Cu1—Cl2 | 2.3074 (10) | C9—H9A | 0.9300 |
Cu1—Cl1 | 2.3144 (10) | C10—C11 | 1.454 (7) |
Cu2—O2 | 1.942 (3) | C10—H10A | 0.9300 |
Cu2—N4 | 2.000 (2) | C11—C14 | 1.486 (7) |
Cu2—N3 | 2.241 (3) | C12—C13 | 1.426 (6) |
Cu2—Cl4 | 2.3109 (10) | C14—H14A | 0.9600 |
Cu2—Cl3 | 2.3194 (9) | C14—H14B | 0.9600 |
O1—H2O1 | 0.73 (5) | C14—H14C | 0.9600 |
O1—H1O1 | 0.83 (5) | C15—C16 | 1.504 (5) |
O2—H1O2 | 0.63 (4) | C15—H15A | 0.9600 |
O2—H2O2 | 0.79 (5) | C15—H15B | 0.9600 |
N1—C2 | 1.345 (5) | C15—H15C | 0.9600 |
N1—C13 | 1.351 (4) | C16—C17 | 1.406 (6) |
N2—C11 | 1.318 (5) | C17—C18 | 1.353 (5) |
N2—C12 | 1.370 (5) | C17—H17A | 0.9300 |
N3—C16 | 1.336 (4) | C18—C19 | 1.401 (5) |
N3—C27 | 1.361 (4) | C18—H18A | 0.9300 |
N4—C25 | 1.331 (4) | C19—C27 | 1.417 (5) |
N4—C26 | 1.359 (4) | C19—C20 | 1.423 (5) |
C1—C2 | 1.475 (6) | C20—C21 | 1.341 (5) |
C1—H1B | 0.9600 | C20—H20A | 0.9300 |
C1—H1C | 0.9600 | C21—C22 | 1.429 (5) |
C1—H1D | 0.9600 | C21—H21A | 0.9300 |
C2—C3 | 1.405 (5) | C22—C23 | 1.403 (5) |
C3—C4 | 1.342 (6) | C22—C26 | 1.405 (4) |
C3—H3A | 0.9300 | C23—C24 | 1.357 (5) |
C4—C5 | 1.399 (6) | C23—H23A | 0.9300 |
C4—H4A | 0.9300 | C24—C25 | 1.407 (5) |
C5—C6 | 1.405 (6) | C24—H24A | 0.9300 |
C5—C13 | 1.427 (5) | C25—C28 | 1.488 (5) |
C6—C7 | 1.349 (7) | C26—C27 | 1.438 (4) |
C6—H6A | 0.9300 | C28—H28A | 0.9600 |
C7—C8 | 1.449 (7) | C28—H28B | 0.9600 |
C7—H7A | 0.9300 | C28—H28C | 0.9600 |
O1—Cu1—N1 | 174.97 (13) | C8—C9—H9A | 118.7 |
O1—Cu1—N2 | 105.37 (13) | C9—C10—C11 | 118.6 (5) |
N1—Cu1—N2 | 79.63 (12) | C9—C10—H10A | 120.7 |
O1—Cu1—Cl2 | 89.17 (11) | C11—C10—H10A | 120.7 |
N1—Cu1—Cl2 | 89.97 (8) | N2—C11—C10 | 120.6 (5) |
N2—Cu1—Cl2 | 105.91 (8) | N2—C11—C14 | 118.3 (4) |
O1—Cu1—Cl1 | 88.22 (11) | C10—C11—C14 | 121.1 (5) |
N1—Cu1—Cl1 | 90.59 (8) | N2—C12—C8 | 123.8 (4) |
N2—Cu1—Cl1 | 97.37 (8) | N2—C12—C13 | 118.2 (3) |
Cl2—Cu1—Cl1 | 156.42 (4) | C8—C12—C13 | 118.0 (4) |
O2—Cu2—N4 | 172.73 (16) | N1—C13—C12 | 118.0 (3) |
O2—Cu2—N3 | 107.04 (17) | N1—C13—C5 | 120.8 (4) |
N4—Cu2—N3 | 79.71 (10) | C12—C13—C5 | 121.1 (4) |
O2—Cu2—Cl4 | 87.01 (12) | C11—C14—H14A | 109.5 |
N4—Cu2—Cl4 | 94.12 (8) | C11—C14—H14B | 109.5 |
N3—Cu2—Cl4 | 103.27 (7) | H14A—C14—H14B | 109.5 |
O2—Cu2—Cl3 | 86.88 (12) | C11—C14—H14C | 109.5 |
N4—Cu2—Cl3 | 89.14 (8) | H14A—C14—H14C | 109.5 |
N3—Cu2—Cl3 | 101.42 (7) | H14B—C14—H14C | 109.5 |
Cl4—Cu2—Cl3 | 155.28 (4) | C16—C15—H15A | 109.5 |
Cu1—O1—H2O1 | 117 (4) | C16—C15—H15B | 109.5 |
Cu1—O1—H1O1 | 119 (4) | H15A—C15—H15B | 109.5 |
H2O1—O1—H1O1 | 110 (5) | C16—C15—H15C | 109.5 |
Cu2—O2—H1O2 | 121 (4) | H15A—C15—H15C | 109.5 |
Cu2—O2—H2O2 | 126 (4) | H15B—C15—H15C | 109.5 |
H1O2—O2—H2O2 | 111 (5) | N3—C16—C17 | 121.2 (3) |
C2—N1—C13 | 120.8 (3) | N3—C16—C15 | 118.2 (3) |
C2—N1—Cu1 | 123.1 (2) | C17—C16—C15 | 120.6 (3) |
C13—N1—Cu1 | 116.2 (3) | C18—C17—C16 | 120.9 (4) |
C11—N2—C12 | 118.5 (4) | C18—C17—H17A | 119.6 |
C11—N2—Cu1 | 133.5 (3) | C16—C17—H17A | 119.6 |
C12—N2—Cu1 | 107.9 (2) | C17—C18—C19 | 119.7 (4) |
C16—N3—C27 | 118.4 (3) | C17—C18—H18A | 120.1 |
C16—N3—Cu2 | 133.8 (2) | C19—C18—H18A | 120.1 |
C27—N3—Cu2 | 107.4 (2) | C18—C19—C27 | 116.8 (3) |
C25—N4—C26 | 119.6 (3) | C18—C19—C20 | 123.3 (3) |
C25—N4—Cu2 | 124.9 (2) | C27—C19—C20 | 119.9 (3) |
C26—N4—Cu2 | 115.2 (2) | C21—C20—C19 | 120.9 (3) |
C2—C1—H1B | 109.5 | C21—C20—H20A | 119.5 |
C2—C1—H1C | 109.5 | C19—C20—H20A | 119.5 |
H1B—C1—H1C | 109.5 | C20—C21—C22 | 121.1 (3) |
C2—C1—H1D | 109.5 | C20—C21—H21A | 119.5 |
H1B—C1—H1D | 109.5 | C22—C21—H21A | 119.5 |
H1C—C1—H1D | 109.5 | C23—C22—C26 | 117.4 (3) |
N1—C2—C3 | 120.0 (4) | C23—C22—C21 | 122.8 (3) |
N1—C2—C1 | 119.0 (3) | C26—C22—C21 | 119.8 (3) |
C3—C2—C1 | 121.1 (4) | C24—C23—C22 | 119.4 (3) |
C4—C3—C2 | 120.6 (4) | C24—C23—H23A | 120.3 |
C4—C3—H3A | 119.7 | C22—C23—H23A | 120.3 |
C2—C3—H3A | 119.7 | C23—C24—C25 | 120.9 (3) |
C3—C4—C5 | 120.7 (4) | C23—C24—H24A | 119.6 |
C3—C4—H4A | 119.7 | C25—C24—H24A | 119.6 |
C5—C4—H4A | 119.7 | N4—C25—C24 | 120.4 (3) |
C4—C5—C6 | 123.9 (4) | N4—C25—C28 | 118.4 (3) |
C4—C5—C13 | 117.2 (4) | C24—C25—C28 | 121.2 (3) |
C6—C5—C13 | 118.9 (5) | N4—C26—C22 | 122.3 (3) |
C7—C6—C5 | 121.1 (5) | N4—C26—C27 | 118.3 (3) |
C7—C6—H6A | 119.4 | C22—C26—C27 | 119.3 (3) |
C5—C6—H6A | 119.4 | N3—C27—C19 | 123.0 (3) |
C6—C7—C8 | 121.3 (4) | N3—C27—C26 | 118.1 (3) |
C6—C7—H7A | 119.4 | C19—C27—C26 | 118.9 (3) |
C8—C7—H7A | 119.4 | C25—C28—H28A | 109.5 |
C9—C8—C12 | 115.9 (5) | C25—C28—H28B | 109.5 |
C9—C8—C7 | 124.6 (5) | H28A—C28—H28B | 109.5 |
C12—C8—C7 | 119.4 (5) | C25—C28—H28C | 109.5 |
C10—C9—C8 | 122.6 (5) | H28A—C28—H28C | 109.5 |
C10—C9—H9A | 118.7 | H28B—C28—H28C | 109.5 |
O1—Cu1—N1—C2 | 7.4 (16) | C9—C8—C12—N2 | 2.5 (6) |
N2—Cu1—N1—C2 | −179.0 (3) | C7—C8—C12—N2 | −177.3 (3) |
Cl2—Cu1—N1—C2 | −72.8 (3) | C9—C8—C12—C13 | −178.0 (4) |
Cl1—Cu1—N1—C2 | 83.7 (3) | C7—C8—C12—C13 | 2.2 (5) |
O1—Cu1—N1—C13 | −174.4 (14) | C2—N1—C13—C12 | −179.3 (3) |
N2—Cu1—N1—C13 | −0.8 (2) | Cu1—N1—C13—C12 | 2.5 (4) |
Cl2—Cu1—N1—C13 | 105.4 (2) | C2—N1—C13—C5 | 0.5 (5) |
Cl1—Cu1—N1—C13 | −98.2 (2) | Cu1—N1—C13—C5 | −177.7 (2) |
O1—Cu1—N2—C11 | 2.5 (4) | N2—C12—C13—N1 | −3.5 (5) |
N1—Cu1—N2—C11 | −176.9 (4) | C8—C12—C13—N1 | 176.9 (3) |
Cl2—Cu1—N2—C11 | 96.1 (4) | N2—C12—C13—C5 | 176.7 (3) |
Cl1—Cu1—N2—C11 | −87.7 (4) | C8—C12—C13—C5 | −2.8 (5) |
O1—Cu1—N2—C12 | 178.4 (2) | C4—C5—C13—N1 | 0.8 (5) |
N1—Cu1—N2—C12 | −1.0 (2) | C6—C5—C13—N1 | −178.5 (3) |
Cl2—Cu1—N2—C12 | −88.0 (2) | C4—C5—C13—C12 | −179.4 (3) |
Cl1—Cu1—N2—C12 | 88.3 (2) | C6—C5—C13—C12 | 1.2 (5) |
O2—Cu2—N3—C16 | −5.1 (3) | C27—N3—C16—C17 | −2.0 (5) |
N4—Cu2—N3—C16 | 177.6 (3) | Cu2—N3—C16—C17 | 170.0 (3) |
Cl4—Cu2—N3—C16 | 85.8 (3) | C27—N3—C16—C15 | 177.7 (3) |
Cl3—Cu2—N3—C16 | −95.3 (3) | Cu2—N3—C16—C15 | −10.2 (5) |
O2—Cu2—N3—C27 | 167.5 (2) | N3—C16—C17—C18 | 1.4 (6) |
N4—Cu2—N3—C27 | −9.68 (19) | C15—C16—C17—C18 | −178.4 (4) |
Cl4—Cu2—N3—C27 | −101.52 (19) | C16—C17—C18—C19 | 0.4 (6) |
Cl3—Cu2—N3—C27 | 77.33 (19) | C17—C18—C19—C27 | −1.4 (5) |
O2—Cu2—N4—C25 | 24.6 (12) | C17—C18—C19—C20 | 178.3 (4) |
N3—Cu2—N4—C25 | −176.9 (3) | C18—C19—C20—C21 | −177.2 (4) |
Cl4—Cu2—N4—C25 | −74.1 (3) | C27—C19—C20—C21 | 2.5 (5) |
Cl3—Cu2—N4—C25 | 81.3 (3) | C19—C20—C21—C22 | −1.2 (6) |
O2—Cu2—N4—C26 | −149.6 (11) | C20—C21—C22—C23 | 178.5 (3) |
N3—Cu2—N4—C26 | 8.9 (2) | C20—C21—C22—C26 | −1.2 (5) |
Cl4—Cu2—N4—C26 | 111.7 (2) | C26—C22—C23—C24 | −1.6 (5) |
Cl3—Cu2—N4—C26 | −92.9 (2) | C21—C22—C23—C24 | 178.7 (3) |
C13—N1—C2—C3 | −1.3 (5) | C22—C23—C24—C25 | 0.1 (5) |
Cu1—N1—C2—C3 | 176.8 (3) | C26—N4—C25—C24 | −0.9 (5) |
C13—N1—C2—C1 | 177.5 (3) | Cu2—N4—C25—C24 | −174.9 (2) |
Cu1—N1—C2—C1 | −4.4 (5) | C26—N4—C25—C28 | 178.7 (3) |
N1—C2—C3—C4 | 0.9 (6) | Cu2—N4—C25—C28 | 4.8 (4) |
C1—C2—C3—C4 | −178.0 (4) | C23—C24—C25—N4 | 1.2 (5) |
C2—C3—C4—C5 | 0.5 (6) | C23—C24—C25—C28 | −178.4 (3) |
C3—C4—C5—C6 | 178.0 (4) | C25—N4—C26—C22 | −0.6 (5) |
C3—C4—C5—C13 | −1.3 (6) | Cu2—N4—C26—C22 | 173.9 (2) |
C4—C5—C6—C7 | −178.2 (4) | C25—N4—C26—C27 | 178.6 (3) |
C13—C5—C6—C7 | 1.1 (6) | Cu2—N4—C26—C27 | −6.9 (4) |
C5—C6—C7—C8 | −1.7 (7) | C23—C22—C26—N4 | 1.9 (5) |
C6—C7—C8—C9 | −179.7 (4) | C21—C22—C26—N4 | −178.4 (3) |
C6—C7—C8—C12 | 0.0 (6) | C23—C22—C26—C27 | −177.3 (3) |
C12—C8—C9—C10 | −2.0 (7) | C21—C22—C26—C27 | 2.4 (5) |
C7—C8—C9—C10 | 177.8 (4) | C16—N3—C27—C19 | 1.0 (5) |
C8—C9—C10—C11 | 0.4 (8) | Cu2—N3—C27—C19 | −173.0 (3) |
C12—N2—C11—C10 | −0.5 (6) | C16—N3—C27—C26 | −176.8 (3) |
Cu1—N2—C11—C10 | 175.1 (3) | Cu2—N3—C27—C26 | 9.2 (3) |
C12—N2—C11—C14 | 179.5 (4) | C18—C19—C27—N3 | 0.8 (5) |
Cu1—N2—C11—C14 | −4.9 (6) | C20—C19—C27—N3 | −179.0 (3) |
C9—C10—C11—N2 | 1.0 (7) | C18—C19—C27—C26 | 178.5 (3) |
C9—C10—C11—C14 | −179.1 (5) | C20—C19—C27—C26 | −1.2 (5) |
C11—N2—C12—C8 | −1.3 (5) | N4—C26—C27—N3 | −2.5 (4) |
Cu1—N2—C12—C8 | −177.9 (3) | C22—C26—C27—N3 | 176.7 (3) |
C11—N2—C12—C13 | 179.2 (3) | N4—C26—C27—C19 | 179.6 (3) |
Cu1—N2—C12—C13 | 2.6 (4) | C22—C26—C27—C19 | −1.2 (4) |
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1O1···Cl3 | 0.84 (6) | 2.31 (6) | 3.121 (4) | 164 (5) |
O2—H1O2···Cl2 | 0.63 (5) | 2.49 (5) | 3.096 (5) | 163 (5) |
O1—H2O1···Cl4i | 0.73 (6) | 2.46 (6) | 3.149 (4) | 159 (6) |
O2—H2O2···Cl1ii | 0.78 (6) | 2.27 (6) | 3.039 (5) | 166 (5) |
C4—H4A···Cl1iii | 0.93 | 2.80 | 3.601 (5) | 145 |
C10—H10A···Cl1iv | 0.93 | 2.80 | 3.624 (6) | 149 |
C23—H23A···Cl3v | 0.93 | 2.79 | 3.511 (4) | 135 |
Symmetry codes: (i) x−1, y, z; (ii) x+1, y, z; (iii) −x+1, −y+2, −z; (iv) −x+1, −y+1, −z; (v) −x+2, −y+1, −z+1. |
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