Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807005508/bi2154sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807005508/bi2154Isup2.hkl |
CCDC reference: 640259
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.039
- wR factor = 0.096
- Data-to-parameter ratio = 15.3
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.51 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.03 Ratio PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).
[CuCl2(C31H28N6)]·0.5C2H3N | Z = 2 |
Mr = 639.56 | F(000) = 660 |
Triclinic, P1 | Dx = 1.432 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.4713 (19) Å | Cell parameters from 10446 reflections |
b = 10.085 (2) Å | θ = 2.3–28.0° |
c = 17.766 (4) Å | µ = 0.95 mm−1 |
α = 78.71 (3)° | T = 293 K |
β = 86.00 (3)° | Prism, yellow |
γ = 63.05 (3)° | 0.20 × 0.20 × 0.20 mm |
V = 1483.1 (7) Å3 |
Bruker SMART 1K CCD diffractometer | 5823 independent reflections |
Radiation source: fine-focus sealed tube | 3844 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.060 |
φ and ω scans | θmax = 26.0°, θmin = 2.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2001) | h = −11→11 |
Tmin = 0.833, Tmax = 0.833 | k = −12→12 |
25380 measured reflections | l = −21→21 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.039 | H-atom parameters constrained |
wR(F2) = 0.096 | w = 1/[σ2(Fo2) + (0.0367P)2 + 0.9609P] where P = (Fo2 + 2Fc2)/3 |
S = 1.00 | (Δ/σ)max = 0.001 |
5823 reflections | Δρmax = 0.40 e Å−3 |
380 parameters | Δρmin = −0.30 e Å−3 |
3 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0025 (6) |
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 | Occ. (<1) | |
Cu1 | 0.44255 (4) | 0.48269 (4) | 0.77046 (2) | 0.03037 (13) | |
Cl1 | 0.43729 (10) | 0.25816 (9) | 0.80383 (5) | 0.0414 (2) | |
Cl2 | 0.21359 (10) | 0.59909 (10) | 0.70392 (5) | 0.0495 (2) | |
N1 | 0.4561 (3) | 0.6845 (3) | 0.76133 (14) | 0.0310 (6) | |
N2 | 0.6005 (3) | 0.6817 (3) | 0.74202 (14) | 0.0333 (6) | |
N3 | 0.6355 (3) | 0.4084 (3) | 0.84279 (14) | 0.0312 (6) | |
N4 | 0.7581 (3) | 0.4374 (3) | 0.81388 (14) | 0.0337 (6) | |
N5 | 0.6286 (3) | 0.4305 (3) | 0.66601 (14) | 0.0300 (6) | |
N6 | 0.7423 (3) | 0.4738 (3) | 0.67636 (14) | 0.0317 (6) | |
C1 | 0.1456 (4) | 0.8080 (4) | 0.8444 (2) | 0.0475 (9) | |
H1 | 0.2214 | 0.7178 | 0.8719 | 0.057* | |
C2 | −0.0108 (4) | 0.8635 (4) | 0.8663 (2) | 0.0541 (10) | |
H2 | −0.0396 | 0.8103 | 0.9082 | 0.065* | |
C3 | −0.1232 (4) | 0.9963 (5) | 0.8265 (2) | 0.0585 (11) | |
H3 | −0.2281 | 1.0337 | 0.8417 | 0.070* | |
C4 | −0.0821 (5) | 1.0737 (4) | 0.7648 (3) | 0.0641 (11) | |
H4 | −0.1590 | 1.1634 | 0.7375 | 0.077* | |
C5 | 0.0748 (5) | 1.0191 (4) | 0.7426 (2) | 0.0578 (10) | |
H5 | 0.1024 | 1.0731 | 0.7006 | 0.069* | |
C6 | 0.1903 (4) | 0.8851 (3) | 0.78223 (19) | 0.0382 (8) | |
C7 | 0.3564 (4) | 0.8318 (3) | 0.75967 (17) | 0.0346 (7) | |
C8 | 0.4370 (4) | 0.9190 (4) | 0.73803 (18) | 0.0429 (8) | |
H8 | 0.3936 | 1.0238 | 0.7323 | 0.051* | |
C9 | 0.5901 (4) | 0.8238 (4) | 0.72676 (18) | 0.0393 (8) | |
C10 | 0.7290 (5) | 0.8541 (4) | 0.7034 (2) | 0.0596 (11) | |
H10A | 0.6974 | 0.9604 | 0.6981 | 0.089* | |
H10B | 0.7670 | 0.8226 | 0.6553 | 0.089* | |
H10C | 0.8118 | 0.7987 | 0.7419 | 0.089* | |
C11 | 0.4333 (4) | 0.3661 (4) | 0.9755 (2) | 0.0505 (9) | |
H11 | 0.3877 | 0.4635 | 0.9465 | 0.061* | |
C12 | 0.3434 (5) | 0.3192 (6) | 1.0286 (2) | 0.0677 (12) | |
H12 | 0.2379 | 0.3849 | 1.0351 | 0.081* | |
C13 | 0.4100 (6) | 0.1760 (6) | 1.0715 (2) | 0.0703 (13) | |
H13 | 0.3495 | 0.1445 | 1.1071 | 0.084* | |
C14 | 0.5648 (6) | 0.0795 (5) | 1.0623 (2) | 0.0688 (12) | |
H14 | 0.6096 | −0.0177 | 1.0914 | 0.083* | |
C15 | 0.6551 (5) | 0.1261 (4) | 1.0095 (2) | 0.0527 (10) | |
H15 | 0.7610 | 0.0604 | 1.0038 | 0.063* | |
C16 | 0.5890 (4) | 0.2701 (4) | 0.96518 (17) | 0.0368 (8) | |
C17 | 0.6886 (4) | 0.3188 (3) | 0.91151 (17) | 0.0338 (7) | |
C18 | 0.8444 (4) | 0.2893 (4) | 0.92394 (19) | 0.0460 (9) | |
H18 | 0.9083 | 0.2277 | 0.9666 | 0.055* | |
C19 | 0.8864 (4) | 0.3674 (4) | 0.86193 (19) | 0.0438 (8) | |
C20 | 1.0388 (4) | 0.3774 (6) | 0.8449 (2) | 0.0790 (15) | |
H20A | 1.0830 | 0.3372 | 0.7994 | 0.118* | |
H20B | 1.1120 | 0.3201 | 0.8873 | 0.118* | |
H20C | 1.0190 | 0.4814 | 0.8372 | 0.118* | |
C21 | 0.4632 (4) | 0.2820 (4) | 0.6028 (2) | 0.0474 (9) | |
H21 | 0.4369 | 0.3002 | 0.6525 | 0.057* | |
C22 | 0.3879 (5) | 0.2183 (4) | 0.5679 (2) | 0.0564 (10) | |
H22 | 0.3122 | 0.1937 | 0.5942 | 0.068* | |
C23 | 0.4256 (5) | 0.1918 (4) | 0.4945 (2) | 0.0594 (11) | |
H23 | 0.3754 | 0.1492 | 0.4711 | 0.071* | |
C24 | 0.5368 (5) | 0.2281 (4) | 0.4557 (2) | 0.0597 (11) | |
H24 | 0.5627 | 0.2096 | 0.4061 | 0.072* | |
C25 | 0.6108 (4) | 0.2920 (4) | 0.49004 (19) | 0.0456 (9) | |
H25 | 0.6850 | 0.3179 | 0.4629 | 0.055* | |
C26 | 0.5760 (4) | 0.3182 (3) | 0.56471 (17) | 0.0347 (7) | |
C27 | 0.6646 (4) | 0.3802 (3) | 0.59949 (17) | 0.0316 (7) | |
C28 | 0.7985 (4) | 0.3936 (4) | 0.56881 (19) | 0.0446 (9) | |
H28 | 0.8461 | 0.3663 | 0.5230 | 0.054* | |
C29 | 0.8467 (4) | 0.4533 (4) | 0.61755 (19) | 0.0422 (8) | |
C30 | 0.9807 (5) | 0.4932 (6) | 0.6133 (2) | 0.0724 (13) | |
H30A | 1.0372 | 0.4704 | 0.5669 | 0.109* | |
H30B | 1.0510 | 0.4358 | 0.6567 | 0.109* | |
H30C | 0.9402 | 0.5993 | 0.6136 | 0.109* | |
C31 | 0.7391 (4) | 0.5399 (3) | 0.74167 (17) | 0.0322 (7) | |
H31 | 0.8304 | 0.5617 | 0.7375 | 0.039* | |
N7 | 1.1059 (11) | 0.1131 (10) | 0.4908 (6) | 0.111 (2) | 0.50 |
C32 | 1.0527 (14) | 0.0390 (13) | 0.5174 (7) | 0.111 (2) | 0.50 |
C33 | 0.9709 (12) | −0.0554 (12) | 0.5518 (7) | 0.111 (2) | 0.50 |
H33A | 0.8812 | 0.0028 | 0.5800 | 0.166* | 0.50 |
H33B | 1.0433 | −0.1438 | 0.5857 | 0.166* | 0.50 |
H33C | 0.9359 | −0.0854 | 0.5115 | 0.166* | 0.50 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0280 (2) | 0.0319 (2) | 0.0358 (2) | −0.01795 (17) | −0.00129 (16) | −0.00414 (16) |
Cl1 | 0.0475 (5) | 0.0412 (5) | 0.0452 (5) | −0.0306 (4) | 0.0001 (4) | −0.0018 (4) |
Cl2 | 0.0371 (5) | 0.0471 (5) | 0.0662 (6) | −0.0188 (4) | −0.0147 (4) | −0.0091 (4) |
N1 | 0.0300 (14) | 0.0326 (15) | 0.0345 (15) | −0.0170 (12) | 0.0006 (11) | −0.0076 (11) |
N2 | 0.0360 (15) | 0.0384 (15) | 0.0351 (15) | −0.0248 (13) | 0.0018 (12) | −0.0077 (12) |
N3 | 0.0310 (14) | 0.0377 (15) | 0.0302 (14) | −0.0217 (12) | 0.0022 (11) | −0.0029 (12) |
N4 | 0.0285 (14) | 0.0460 (16) | 0.0296 (15) | −0.0217 (13) | −0.0025 (11) | 0.0002 (12) |
N5 | 0.0296 (14) | 0.0334 (14) | 0.0301 (14) | −0.0170 (12) | 0.0012 (11) | −0.0055 (11) |
N6 | 0.0313 (14) | 0.0398 (15) | 0.0314 (15) | −0.0218 (13) | 0.0048 (11) | −0.0095 (12) |
C1 | 0.043 (2) | 0.047 (2) | 0.041 (2) | −0.0113 (17) | −0.0052 (17) | −0.0026 (17) |
C2 | 0.046 (2) | 0.066 (3) | 0.046 (2) | −0.021 (2) | 0.0039 (18) | −0.0119 (19) |
C3 | 0.041 (2) | 0.057 (3) | 0.073 (3) | −0.011 (2) | 0.001 (2) | −0.031 (2) |
C4 | 0.053 (3) | 0.037 (2) | 0.088 (3) | −0.007 (2) | −0.014 (2) | −0.009 (2) |
C5 | 0.061 (3) | 0.037 (2) | 0.067 (3) | −0.017 (2) | 0.001 (2) | −0.0036 (19) |
C6 | 0.043 (2) | 0.0295 (17) | 0.041 (2) | −0.0130 (16) | −0.0019 (16) | −0.0123 (15) |
C7 | 0.046 (2) | 0.0296 (17) | 0.0309 (18) | −0.0190 (16) | −0.0027 (15) | −0.0048 (14) |
C8 | 0.061 (2) | 0.0338 (19) | 0.041 (2) | −0.0272 (18) | −0.0018 (17) | −0.0065 (16) |
C9 | 0.057 (2) | 0.043 (2) | 0.0353 (19) | −0.0369 (19) | −0.0009 (16) | −0.0056 (15) |
C10 | 0.078 (3) | 0.066 (3) | 0.062 (3) | −0.058 (2) | 0.003 (2) | −0.005 (2) |
C11 | 0.056 (2) | 0.057 (2) | 0.042 (2) | −0.031 (2) | 0.0119 (18) | −0.0069 (18) |
C12 | 0.065 (3) | 0.091 (3) | 0.060 (3) | −0.045 (3) | 0.024 (2) | −0.024 (3) |
C13 | 0.101 (4) | 0.103 (4) | 0.041 (2) | −0.078 (3) | 0.021 (2) | −0.014 (3) |
C14 | 0.108 (4) | 0.070 (3) | 0.041 (2) | −0.058 (3) | −0.001 (2) | 0.008 (2) |
C15 | 0.065 (3) | 0.054 (2) | 0.041 (2) | −0.032 (2) | −0.0024 (19) | 0.0017 (18) |
C16 | 0.048 (2) | 0.045 (2) | 0.0262 (17) | −0.0273 (17) | 0.0027 (15) | −0.0084 (15) |
C17 | 0.0364 (18) | 0.0378 (18) | 0.0285 (18) | −0.0184 (15) | −0.0015 (14) | −0.0037 (14) |
C18 | 0.037 (2) | 0.059 (2) | 0.036 (2) | −0.0195 (18) | −0.0113 (16) | 0.0028 (17) |
C19 | 0.0334 (19) | 0.059 (2) | 0.040 (2) | −0.0226 (17) | −0.0039 (16) | −0.0062 (17) |
C20 | 0.038 (2) | 0.131 (4) | 0.066 (3) | −0.045 (3) | −0.011 (2) | 0.010 (3) |
C21 | 0.066 (2) | 0.054 (2) | 0.037 (2) | −0.039 (2) | −0.0015 (18) | −0.0083 (17) |
C22 | 0.073 (3) | 0.059 (2) | 0.054 (3) | −0.046 (2) | −0.011 (2) | −0.001 (2) |
C23 | 0.082 (3) | 0.041 (2) | 0.058 (3) | −0.027 (2) | −0.028 (2) | −0.0090 (19) |
C24 | 0.077 (3) | 0.055 (2) | 0.045 (2) | −0.023 (2) | −0.011 (2) | −0.0179 (19) |
C25 | 0.053 (2) | 0.044 (2) | 0.037 (2) | −0.0182 (18) | −0.0010 (17) | −0.0109 (16) |
C26 | 0.0427 (19) | 0.0254 (16) | 0.0330 (18) | −0.0123 (15) | −0.0057 (15) | −0.0045 (14) |
C27 | 0.0353 (18) | 0.0282 (16) | 0.0286 (17) | −0.0124 (14) | 0.0007 (14) | −0.0039 (13) |
C28 | 0.051 (2) | 0.053 (2) | 0.038 (2) | −0.0288 (19) | 0.0158 (17) | −0.0193 (17) |
C29 | 0.0369 (19) | 0.056 (2) | 0.041 (2) | −0.0264 (17) | 0.0126 (16) | −0.0129 (17) |
C30 | 0.065 (3) | 0.119 (4) | 0.070 (3) | −0.068 (3) | 0.031 (2) | −0.041 (3) |
C31 | 0.0319 (17) | 0.0438 (19) | 0.0311 (18) | −0.0268 (16) | 0.0008 (14) | −0.0043 (15) |
N7 | 0.086 (4) | 0.083 (4) | 0.125 (4) | −0.015 (3) | 0.028 (3) | −0.005 (3) |
C32 | 0.086 (4) | 0.083 (4) | 0.125 (4) | −0.015 (3) | 0.028 (3) | −0.005 (3) |
C33 | 0.086 (4) | 0.083 (4) | 0.125 (4) | −0.015 (3) | 0.028 (3) | −0.005 (3) |
Cu1—Cl1 | 2.2480 (10) | C12—H12 | 0.930 |
Cu1—Cl2 | 2.2326 (13) | C13—C14 | 1.364 (6) |
Cu1—N1 | 2.071 (2) | C13—H13 | 0.930 |
Cu1—N3 | 2.064 (3) | C14—C15 | 1.383 (5) |
Cu1—N5 | 2.431 (3) | C14—H14 | 0.930 |
N1—C7 | 1.347 (4) | C15—C16 | 1.385 (5) |
N1—N2 | 1.376 (3) | C15—H15 | 0.9300 |
N2—C9 | 1.365 (4) | C16—C17 | 1.467 (4) |
N2—C31 | 1.438 (4) | C17—C18 | 1.391 (4) |
N3—C17 | 1.342 (4) | C18—C19 | 1.370 (5) |
N3—N4 | 1.366 (3) | C18—H18 | 0.930 |
N4—C19 | 1.355 (4) | C19—C20 | 1.498 (5) |
N4—C31 | 1.446 (4) | C20—H20A | 0.960 |
N5—C27 | 1.339 (4) | C20—H20B | 0.960 |
N5—N6 | 1.367 (3) | C20—H20C | 0.960 |
N6—C29 | 1.367 (4) | C21—C26 | 1.375 (4) |
N6—C31 | 1.439 (4) | C21—C22 | 1.393 (5) |
C1—C6 | 1.378 (5) | C21—H21 | 0.930 |
C1—C2 | 1.383 (5) | C22—C23 | 1.372 (5) |
C1—H1 | 0.930 | C22—H22 | 0.930 |
C2—C3 | 1.367 (5) | C23—C24 | 1.366 (5) |
C2—H2 | 0.930 | C23—H23 | 0.930 |
C3—C4 | 1.357 (6) | C24—C25 | 1.379 (5) |
C3—H3 | 0.930 | C24—H24 | 0.930 |
C4—C5 | 1.388 (5) | C25—C26 | 1.391 (4) |
C4—H4 | 0.930 | C25—H25 | 0.930 |
C5—C6 | 1.384 (5) | C26—C27 | 1.475 (4) |
C5—H5 | 0.930 | C27—C28 | 1.398 (4) |
C6—C7 | 1.468 (4) | C28—C29 | 1.353 (4) |
C7—C8 | 1.393 (4) | C28—H28 | 0.930 |
C8—C9 | 1.356 (5) | C29—C30 | 1.489 (5) |
C8—H8 | 0.930 | C30—H30A | 0.960 |
C9—C10 | 1.495 (4) | C30—H30B | 0.960 |
C10—H10A | 0.960 | C30—H30C | 0.960 |
C10—H10B | 0.960 | C31—H31 | 0.980 |
C10—H10C | 0.960 | N7—C32 | 1.098 (7) |
C11—C16 | 1.372 (5) | C32—C33 | 1.501 (7) |
C11—C12 | 1.385 (5) | C33—H33A | 0.960 |
C11—H11 | 0.930 | C33—H33B | 0.960 |
C12—C13 | 1.369 (6) | C33—H33C | 0.960 |
Cl1—Cu1—Cl2 | 95.45 (5) | C14—C13—C12 | 120.2 (4) |
Cl1—Cu1—N1 | 169.28 (7) | C14—C13—H13 | 119.9 |
Cl1—Cu1—N3 | 90.95 (8) | C12—C13—H13 | 119.9 |
Cl1—Cu1—N5 | 100.02 (7) | C13—C14—C15 | 120.1 (4) |
Cl2—Cu1—N1 | 91.53 (8) | C13—C14—H14 | 120.0 |
Cl2—Cu1—N3 | 169.32 (7) | C15—C14—H14 | 120.0 |
Cl2—Cu1—N5 | 100.19 (7) | C14—C15—C16 | 120.4 (4) |
N1—Cu1—N3 | 80.99 (10) | C14—C15—H15 | 119.8 |
N1—Cu1—N5 | 86.69 (9) | C16—C15—H15 | 119.8 |
N3—Cu1—N5 | 87.07 (9) | C11—C16—C15 | 118.8 (3) |
C7—N1—N2 | 104.7 (2) | C11—C16—C17 | 121.7 (3) |
C7—N1—Cu1 | 138.0 (2) | C15—C16—C17 | 119.4 (3) |
N2—N1—Cu1 | 116.68 (18) | N3—C17—C18 | 109.8 (3) |
C9—N2—N1 | 111.5 (3) | N3—C17—C16 | 123.1 (3) |
C9—N2—C31 | 128.1 (3) | C18—C17—C16 | 127.0 (3) |
N1—N2—C31 | 120.3 (2) | C19—C18—C17 | 107.5 (3) |
C17—N3—N4 | 105.0 (2) | C19—C18—H18 | 126.2 |
C17—N3—Cu1 | 137.4 (2) | C17—C18—H18 | 126.2 |
N4—N3—Cu1 | 116.98 (18) | N4—C19—C18 | 105.4 (3) |
C19—N4—N3 | 112.3 (2) | N4—C19—C20 | 124.1 (3) |
C19—N4—C31 | 127.3 (3) | C18—C19—C20 | 130.5 (3) |
N3—N4—C31 | 120.3 (2) | C19—C20—H20A | 109.5 |
C27—N5—N6 | 104.4 (2) | C19—C20—H20B | 109.5 |
C27—N5—Cu1 | 145.8 (2) | H20A—C20—H20B | 109.5 |
N6—N5—Cu1 | 109.75 (16) | C19—C20—H20C | 109.5 |
C29—N6—N5 | 112.5 (2) | H20A—C20—H20C | 109.5 |
C29—N6—C31 | 126.9 (3) | H20B—C20—H20C | 109.5 |
N5—N6—C31 | 120.6 (2) | C26—C21—C22 | 120.7 (3) |
C6—C1—C2 | 120.7 (3) | C26—C21—H21 | 119.7 |
C6—C1—H1 | 119.7 | C22—C21—H21 | 119.7 |
C2—C1—H1 | 119.7 | C23—C22—C21 | 120.0 (4) |
C3—C2—C1 | 120.2 (4) | C23—C22—H22 | 120.0 |
C3—C2—H2 | 119.9 | C21—C22—H22 | 120.0 |
C1—C2—H2 | 119.9 | C24—C23—C22 | 120.0 (4) |
C4—C3—C2 | 120.1 (4) | C24—C23—H23 | 120.0 |
C4—C3—H3 | 119.9 | C22—C23—H23 | 120.0 |
C2—C3—H3 | 119.9 | C23—C24—C25 | 120.1 (4) |
C3—C4—C5 | 120.0 (4) | C23—C24—H24 | 119.9 |
C3—C4—H4 | 120.0 | C25—C24—H24 | 119.9 |
C5—C4—H4 | 120.0 | C24—C25—C26 | 120.9 (4) |
C6—C5—C4 | 120.7 (4) | C24—C25—H25 | 119.5 |
C6—C5—H5 | 119.7 | C26—C25—H25 | 119.5 |
C4—C5—H5 | 119.7 | C21—C26—C25 | 118.3 (3) |
C1—C6—C5 | 118.3 (3) | C21—C26—C27 | 123.4 (3) |
C1—C6—C7 | 121.7 (3) | C25—C26—C27 | 118.3 (3) |
C5—C6—C7 | 120.0 (3) | N5—C27—C28 | 110.1 (3) |
N1—C7—C8 | 110.0 (3) | N5—C27—C26 | 124.5 (3) |
N1—C7—C6 | 122.9 (3) | C28—C27—C26 | 125.4 (3) |
C8—C7—C6 | 127.0 (3) | C29—C28—C27 | 107.9 (3) |
C9—C8—C7 | 107.7 (3) | C29—C28—H28 | 126.1 |
C9—C8—H8 | 126.2 | C27—C28—H28 | 126.1 |
C7—C8—H8 | 126.2 | C28—C29—N6 | 105.1 (3) |
C8—C9—N2 | 106.1 (3) | C28—C29—C30 | 130.9 (3) |
C8—C9—C10 | 131.1 (3) | N6—C29—C30 | 123.9 (3) |
N2—C9—C10 | 122.9 (3) | C29—C30—H30A | 109.5 |
C9—C10—H10A | 109.5 | C29—C30—H30B | 109.5 |
C9—C10—H10B | 109.5 | H30A—C30—H30B | 109.5 |
H10A—C10—H10B | 109.5 | C29—C30—H30C | 109.5 |
C9—C10—H10C | 109.5 | H30A—C30—H30C | 109.5 |
H10A—C10—H10C | 109.5 | H30B—C30—H30C | 109.5 |
H10B—C10—H10C | 109.5 | N2—C31—N6 | 112.9 (2) |
C16—C11—C12 | 120.6 (4) | N2—C31—N4 | 110.7 (2) |
C16—C11—H11 | 119.7 | N6—C31—N4 | 112.9 (2) |
C12—C11—H11 | 119.7 | N2—C31—H31 | 106.7 |
C13—C12—C11 | 120.0 (4) | N6—C31—H31 | 106.7 |
C13—C12—H12 | 120.0 | N4—C31—H31 | 106.7 |
C11—C12—H12 | 120.0 | N7—C32—C33 | 176.7 (14) |
N3—Cu1—N1—C7 | −137.7 (3) | C16—C11—C12—C13 | 0.1 (6) |
Cl2—Cu1—N1—C7 | 34.6 (3) | C11—C12—C13—C14 | 0.1 (6) |
Cl1—Cu1—N1—C7 | −96.1 (5) | C12—C13—C14—C15 | 0.1 (6) |
N5—Cu1—N1—C7 | 134.7 (3) | C13—C14—C15—C16 | −0.7 (6) |
N3—Cu1—N1—N2 | 52.82 (19) | C12—C11—C16—C15 | −0.7 (5) |
Cl2—Cu1—N1—N2 | −134.85 (19) | C12—C11—C16—C17 | −177.5 (3) |
Cl1—Cu1—N1—N2 | 94.4 (4) | C14—C15—C16—C11 | 1.0 (5) |
N5—Cu1—N1—N2 | −34.73 (19) | C14—C15—C16—C17 | 177.9 (3) |
C7—N1—N2—C9 | −1.6 (3) | N4—N3—C17—C18 | −1.7 (3) |
Cu1—N1—N2—C9 | 171.14 (19) | Cu1—N3—C17—C18 | 168.6 (2) |
C7—N1—N2—C31 | 176.9 (2) | N4—N3—C17—C16 | 175.0 (3) |
Cu1—N1—N2—C31 | −10.3 (3) | Cu1—N3—C17—C16 | −14.7 (5) |
N1—Cu1—N3—C17 | 137.1 (3) | C11—C16—C17—N3 | −39.2 (5) |
Cl2—Cu1—N3—C17 | 91.1 (5) | C15—C16—C17—N3 | 144.0 (3) |
Cl1—Cu1—N3—C17 | −35.8 (3) | C11—C16—C17—C18 | 136.9 (4) |
N5—Cu1—N3—C17 | −135.8 (3) | C15—C16—C17—C18 | −39.9 (5) |
N1—Cu1—N3—N4 | −53.4 (2) | N3—C17—C18—C19 | 2.1 (4) |
Cl2—Cu1—N3—N4 | −99.4 (4) | C16—C17—C18—C19 | −174.5 (3) |
Cl1—Cu1—N3—N4 | 133.70 (19) | N3—N4—C19—C18 | 0.5 (4) |
N5—Cu1—N3—N4 | 33.7 (2) | C31—N4—C19—C18 | 176.9 (3) |
C17—N3—N4—C19 | 0.8 (3) | N3—N4—C19—C20 | 179.3 (3) |
Cu1—N3—N4—C19 | −171.9 (2) | C31—N4—C19—C20 | −4.3 (6) |
C17—N3—N4—C31 | −176.0 (3) | C17—C18—C19—N4 | −1.5 (4) |
Cu1—N3—N4—C31 | 11.3 (3) | C17—C18—C19—C20 | 179.8 (4) |
N3—Cu1—N5—C27 | 143.2 (4) | C26—C21—C22—C23 | −0.3 (6) |
N1—Cu1—N5—C27 | −135.7 (4) | C21—C22—C23—C24 | −0.1 (6) |
Cl2—Cu1—N5—C27 | −44.7 (4) | C22—C23—C24—C25 | −0.3 (6) |
Cl1—Cu1—N5—C27 | 52.7 (4) | C23—C24—C25—C26 | 1.1 (5) |
N3—Cu1—N5—N6 | −40.19 (18) | C22—C21—C26—C25 | 1.1 (5) |
N1—Cu1—N5—N6 | 40.94 (18) | C22—C21—C26—C27 | −177.5 (3) |
Cl2—Cu1—N5—N6 | 131.91 (17) | C24—C25—C26—C21 | −1.5 (5) |
Cl1—Cu1—N5—N6 | −130.63 (17) | C24—C25—C26—C27 | 177.2 (3) |
C27—N5—N6—C29 | 0.7 (3) | N6—N5—C27—C28 | −0.5 (3) |
Cu1—N5—N6—C29 | −177.3 (2) | Cu1—N5—C27—C28 | 176.2 (3) |
C27—N5—N6—C31 | 177.8 (2) | N6—N5—C27—C26 | 178.8 (3) |
Cu1—N5—N6—C31 | −0.2 (3) | Cu1—N5—C27—C26 | −4.4 (5) |
C6—C1—C2—C3 | −0.3 (6) | C21—C26—C27—N5 | −11.3 (5) |
C1—C2—C3—C4 | 0.6 (6) | C25—C26—C27—N5 | 170.2 (3) |
C2—C3—C4—C5 | −0.8 (6) | C21—C26—C27—C28 | 168.0 (3) |
C3—C4—C5—C6 | 0.7 (6) | C25—C26—C27—C28 | −10.6 (5) |
C2—C1—C6—C5 | 0.1 (5) | N5—C27—C28—C29 | 0.1 (4) |
C2—C1—C6—C7 | 177.5 (3) | C26—C27—C28—C29 | −179.2 (3) |
C4—C5—C6—C1 | −0.3 (5) | C27—C28—C29—N6 | 0.3 (4) |
C4—C5—C6—C7 | −177.8 (3) | C27—C28—C29—C30 | −179.3 (4) |
N2—N1—C7—C8 | 1.3 (3) | N5—N6—C29—C28 | −0.7 (4) |
Cu1—N1—C7—C8 | −169.0 (2) | C31—N6—C29—C28 | −177.5 (3) |
N2—N1—C7—C6 | −175.5 (3) | N5—N6—C29—C30 | 179.0 (3) |
Cu1—N1—C7—C6 | 14.2 (5) | C31—N6—C29—C30 | 2.1 (5) |
C1—C6—C7—N1 | 40.0 (5) | C9—N2—C31—N6 | −106.6 (3) |
C5—C6—C7—N1 | −142.6 (3) | N1—N2—C31—N6 | 75.2 (3) |
C1—C6—C7—C8 | −136.3 (4) | C9—N2—C31—N4 | 125.8 (3) |
C5—C6—C7—C8 | 41.1 (5) | N1—N2—C31—N4 | −52.4 (3) |
N1—C7—C8—C9 | −0.6 (4) | C29—N6—C31—N2 | 113.4 (3) |
C6—C7—C8—C9 | 176.1 (3) | N5—N6—C31—N2 | −63.3 (3) |
C7—C8—C9—N2 | −0.4 (4) | C29—N6—C31—N4 | −120.2 (3) |
C7—C8—C9—C10 | −179.8 (3) | N5—N6—C31—N4 | 63.1 (3) |
N1—N2—C9—C8 | 1.2 (3) | C19—N4—C31—N2 | −124.2 (3) |
C31—N2—C9—C8 | −177.1 (3) | N3—N4—C31—N2 | 52.0 (3) |
N1—N2—C9—C10 | −179.3 (3) | C19—N4—C31—N6 | 108.3 (3) |
C31—N2—C9—C10 | 2.4 (5) | N3—N4—C31—N6 | −75.5 (3) |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
- Information on subscribing
- Sample issue
- If you have already subscribed, you may need to register