Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680501860X/hg6186sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S160053680501860X/hg6186Isup2.hkl |
CCDC reference: 277270
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.006 Å
- R factor = 0.031
- wR factor = 0.075
- Data-to-parameter ratio = 16.3
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 80 PerFit
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.422 From the CIF: _refine_ls_abs_structure_Flack_su 0.013 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.42 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.97 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cu1
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C8 H18 Cl4 Cu1 N2 Atom count from _chemical_formula_moiety:C8 H18 Cl1 Cu1 N2 REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 4444 Count of symmetry unique reflns 2553 Completeness (_total/calc) 174.07% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1891 Fraction of Friedel pairs measured 0.741 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SMART; data reduction: SAINT (Siemens, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
(C8H18N2)[CuCl4] | F(000) = 1416 |
Mr = 347.58 | Dx = 1.649 Mg m−3 |
Orthorhombic, Pca21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2c -2ac | Cell parameters from 3800 reflections |
a = 19.6572 (16) Å | θ = 2.0–28.3° |
b = 8.0741 (7) Å | µ = 2.30 mm−1 |
c = 17.6413 (15) Å | T = 298 K |
V = 2799.9 (4) Å3 | Block, yellow |
Z = 8 | 0.44 × 0.34 × 0.26 mm |
Bruker SMART CCD area-detector diffractometer | 4444 independent reflections |
Radiation source: fine-focus sealed tube | 4074 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.039 |
φ and ω scans | θmax = 25.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −22→23 |
Tmin = 0.412, Tmax = 0.560 | k = −9→6 |
13376 measured reflections | l = −17→20 |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.031 | w = 1/[σ2(Fo2) + (0.0434P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.075 | (Δ/σ)max = 0.012 |
S = 1.03 | Δρmax = 0.32 e Å−3 |
4444 reflections | Δρmin = −0.34 e Å−3 |
273 parameters | Extinction correction: SHELXL97 (Sheldrick, 1997a), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
1 restraint | Extinction coefficient: 0.0088 (3) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack (1983), how many Friedel pairs |
Secondary atom site location: difference Fourier map | Absolute structure parameter: 0.422 (13) |
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 | 0.98750 (2) | 0.17093 (4) | 0.51273 (3) | 0.03287 (13) | |
Cu2 | 0.75845 (2) | 0.67886 (4) | 0.26378 (3) | 0.03302 (13) | |
Cl1 | 0.76059 (7) | 0.49620 (13) | 0.16849 (8) | 0.0539 (4) | |
Cl2 | 0.84625 (5) | 0.84057 (12) | 0.23143 (8) | 0.0559 (3) | |
Cl3 | 0.74523 (8) | 0.49756 (14) | 0.35848 (8) | 0.0529 (4) | |
Cl4 | 0.68310 (5) | 0.87701 (12) | 0.29374 (7) | 0.0457 (3) | |
Cl5 | 0.89349 (5) | 0.32206 (10) | 0.53355 (7) | 0.0496 (3) | |
Cl6 | 0.98513 (6) | −0.01845 (14) | 0.60637 (7) | 0.0492 (3) | |
Cl7 | 1.00403 (7) | −0.00179 (13) | 0.41576 (8) | 0.0529 (4) | |
Cl8 | 1.06010 (5) | 0.37969 (12) | 0.49128 (7) | 0.0502 (3) | |
N1 | 0.70350 (14) | 1.0942 (3) | 0.5176 (2) | 0.0362 (7) | |
N2 | 0.78896 (14) | 0.8582 (3) | 0.5161 (2) | 0.0359 (7) | |
N3 | 1.04192 (15) | 0.6038 (4) | 0.2619 (2) | 0.0370 (7) | |
N4 | 0.95721 (15) | 0.3659 (4) | 0.2633 (2) | 0.0351 (7) | |
C1 | 0.9521 (2) | 0.4566 (5) | 0.1901 (3) | 0.0467 (10) | |
H1A | 0.9054 | 0.4914 | 0.1818 | 0.056* | |
H1B | 0.9652 | 0.3840 | 0.1488 | 0.056* | |
C2 | 0.9985 (2) | 0.6074 (6) | 0.1917 (3) | 0.0509 (11) | |
H2A | 1.0273 | 0.6077 | 0.1470 | 0.061* | |
H2B | 0.9713 | 0.7076 | 0.1912 | 0.061* | |
C3 | 1.02823 (17) | 0.2993 (4) | 0.2711 (3) | 0.0436 (10) | |
H3A | 1.0371 | 0.2187 | 0.2315 | 0.052* | |
H3B | 1.0334 | 0.2448 | 0.3198 | 0.052* | |
C4 | 1.07815 (19) | 0.4423 (4) | 0.2648 (3) | 0.0519 (11) | |
H4A | 1.1086 | 0.4410 | 0.3081 | 0.062* | |
H4B | 1.1054 | 0.4290 | 0.2194 | 0.062* | |
C5 | 0.9430 (2) | 0.4810 (5) | 0.3265 (3) | 0.0453 (11) | |
H5A | 0.9437 | 0.4208 | 0.3741 | 0.054* | |
H5B | 0.8982 | 0.5290 | 0.3201 | 0.054* | |
C6 | 0.9956 (2) | 0.6168 (5) | 0.3285 (3) | 0.0580 (13) | |
H6A | 0.9731 | 0.7238 | 0.3280 | 0.070* | |
H6B | 1.0218 | 0.6086 | 0.3749 | 0.070* | |
C7 | 1.0927 (2) | 0.7427 (5) | 0.2602 (4) | 0.0657 (14) | |
H7A | 1.1202 | 0.7386 | 0.3051 | 0.098* | |
H7B | 1.0691 | 0.8467 | 0.2582 | 0.098* | |
H7C | 1.1212 | 0.7315 | 0.2163 | 0.098* | |
C8 | 0.9076 (2) | 0.2236 (5) | 0.2634 (3) | 0.0583 (12) | |
H8A | 0.8622 | 0.2653 | 0.2571 | 0.087* | |
H8B | 0.9109 | 0.1650 | 0.3106 | 0.087* | |
H8C | 0.9182 | 0.1497 | 0.2224 | 0.087* | |
C9 | 0.7509 (2) | 1.1126 (5) | 0.4509 (3) | 0.0444 (10) | |
H9A | 0.7751 | 1.2169 | 0.4546 | 0.053* | |
H9B | 0.7249 | 1.1128 | 0.4042 | 0.053* | |
C10 | 0.8009 (2) | 0.9707 (5) | 0.4504 (3) | 0.0444 (10) | |
H10A | 0.7961 | 0.9089 | 0.4035 | 0.053* | |
H10B | 0.8469 | 1.0139 | 0.4527 | 0.053* | |
C11 | 0.66734 (17) | 0.9317 (4) | 0.5113 (3) | 0.0418 (9) | |
H11A | 0.6408 | 0.9294 | 0.4649 | 0.050* | |
H11B | 0.6364 | 0.9188 | 0.5537 | 0.050* | |
C12 | 0.71757 (17) | 0.7913 (4) | 0.5108 (3) | 0.0458 (10) | |
H12A | 0.7125 | 0.7276 | 0.4645 | 0.055* | |
H12B | 0.7087 | 0.7183 | 0.5534 | 0.055* | |
C13 | 0.7444 (2) | 1.0952 (5) | 0.5884 (3) | 0.0446 (10) | |
H13A | 0.7145 | 1.0827 | 0.6318 | 0.054* | |
H13B | 0.7680 | 1.2001 | 0.5932 | 0.054* | |
C14 | 0.7959 (2) | 0.9537 (5) | 0.5869 (2) | 0.0425 (10) | |
H14A | 0.8416 | 0.9983 | 0.5905 | 0.051* | |
H14B | 0.7884 | 0.8814 | 0.6300 | 0.051* | |
C15 | 0.8395 (2) | 0.7190 (5) | 0.5138 (4) | 0.0645 (13) | |
H15A | 0.8847 | 0.7632 | 0.5168 | 0.097* | |
H15B | 0.8344 | 0.6589 | 0.4672 | 0.097* | |
H15C | 0.8316 | 0.6459 | 0.5558 | 0.097* | |
C16 | 0.6536 (2) | 1.2351 (5) | 0.5183 (4) | 0.0661 (13) | |
H16A | 0.6234 | 1.2230 | 0.5607 | 0.099* | |
H16B | 0.6278 | 1.2345 | 0.4721 | 0.099* | |
H16C | 0.6778 | 1.3380 | 0.5226 | 0.099* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0344 (2) | 0.0283 (2) | 0.0359 (2) | 0.00085 (15) | 0.0002 (2) | −0.0004 (2) |
Cu2 | 0.0343 (2) | 0.0292 (2) | 0.0356 (2) | −0.00030 (17) | −0.00056 (19) | −0.0018 (2) |
Cl1 | 0.0718 (9) | 0.0435 (8) | 0.0464 (8) | −0.0016 (5) | 0.0005 (6) | −0.0170 (5) |
Cl2 | 0.0394 (5) | 0.0427 (6) | 0.0855 (9) | −0.0103 (4) | 0.0015 (6) | 0.0099 (5) |
Cl3 | 0.0646 (8) | 0.0482 (8) | 0.0458 (8) | 0.0008 (5) | 0.0008 (6) | 0.0139 (5) |
Cl4 | 0.0436 (5) | 0.0410 (5) | 0.0526 (6) | 0.0097 (4) | −0.0018 (5) | −0.0094 (5) |
Cl5 | 0.0331 (5) | 0.0373 (5) | 0.0784 (9) | 0.0067 (4) | −0.0030 (5) | −0.0042 (5) |
Cl6 | 0.0580 (7) | 0.0428 (7) | 0.0467 (8) | 0.0022 (5) | −0.0006 (6) | 0.0125 (5) |
Cl7 | 0.0744 (9) | 0.0430 (8) | 0.0414 (8) | 0.0016 (5) | 0.0006 (6) | −0.0137 (5) |
Cl8 | 0.0418 (5) | 0.0368 (5) | 0.0721 (8) | −0.0068 (4) | 0.0029 (5) | 0.0063 (5) |
N1 | 0.0352 (15) | 0.0286 (14) | 0.0448 (18) | 0.0021 (12) | −0.0063 (17) | −0.0031 (17) |
N2 | 0.0326 (15) | 0.0305 (14) | 0.0448 (18) | 0.0005 (11) | −0.0057 (17) | −0.0002 (17) |
N3 | 0.0357 (16) | 0.0280 (15) | 0.047 (2) | −0.0018 (13) | −0.0041 (17) | 0.0049 (16) |
N4 | 0.0313 (16) | 0.0323 (15) | 0.0415 (19) | 0.0008 (12) | −0.0014 (16) | 0.0056 (15) |
C1 | 0.048 (2) | 0.051 (2) | 0.042 (3) | −0.001 (2) | −0.006 (2) | 0.000 (2) |
C2 | 0.049 (2) | 0.063 (3) | 0.040 (3) | −0.002 (2) | −0.003 (2) | 0.015 (2) |
C3 | 0.0348 (19) | 0.037 (2) | 0.059 (3) | 0.0087 (16) | −0.007 (2) | 0.000 (2) |
C4 | 0.034 (2) | 0.038 (2) | 0.084 (3) | 0.0052 (16) | −0.005 (2) | 0.004 (2) |
C5 | 0.048 (3) | 0.050 (2) | 0.038 (2) | 0.0036 (19) | 0.011 (2) | −0.0032 (19) |
C6 | 0.091 (4) | 0.036 (2) | 0.047 (3) | 0.000 (2) | 0.009 (3) | −0.013 (2) |
C7 | 0.062 (3) | 0.038 (2) | 0.097 (4) | −0.017 (2) | −0.020 (3) | 0.014 (3) |
C8 | 0.049 (2) | 0.045 (2) | 0.081 (3) | −0.021 (2) | −0.009 (3) | 0.006 (2) |
C9 | 0.051 (2) | 0.047 (2) | 0.035 (3) | −0.006 (2) | −0.0072 (19) | 0.0075 (19) |
C10 | 0.042 (2) | 0.055 (3) | 0.036 (2) | −0.007 (2) | 0.008 (2) | −0.0047 (19) |
C11 | 0.0329 (18) | 0.0348 (19) | 0.058 (2) | −0.0067 (15) | 0.000 (2) | 0.000 (2) |
C12 | 0.0324 (19) | 0.0326 (18) | 0.072 (3) | −0.0089 (15) | −0.005 (2) | 0.004 (2) |
C13 | 0.056 (2) | 0.038 (2) | 0.040 (3) | −0.0049 (19) | 0.004 (2) | −0.0120 (19) |
C14 | 0.045 (2) | 0.051 (2) | 0.031 (2) | 0.002 (2) | −0.0083 (19) | −0.0008 (19) |
C15 | 0.045 (2) | 0.048 (2) | 0.101 (4) | 0.0174 (19) | −0.012 (3) | −0.009 (3) |
C16 | 0.052 (2) | 0.046 (2) | 0.100 (4) | 0.0182 (19) | −0.004 (3) | −0.009 (3) |
Cu1—Cl7 | 2.2309 (14) | C4—H4B | 0.9700 |
Cu1—Cl8 | 2.2407 (10) | C5—C6 | 1.507 (6) |
Cu1—Cl5 | 2.2448 (9) | C5—H5A | 0.9700 |
Cu1—Cl6 | 2.2515 (14) | C5—H5B | 0.9700 |
Cu2—Cl3 | 2.2364 (14) | C6—H6A | 0.9700 |
Cu2—Cl1 | 2.2367 (13) | C6—H6B | 0.9700 |
Cu2—Cl2 | 2.2382 (10) | C7—H7A | 0.9600 |
Cu2—Cl4 | 2.2434 (10) | C7—H7B | 0.9600 |
N1—C13 | 1.486 (5) | C7—H7C | 0.9600 |
N1—C11 | 1.496 (4) | C8—H8A | 0.9600 |
N1—C16 | 1.502 (4) | C8—H8B | 0.9600 |
N1—C9 | 1.506 (5) | C8—H8C | 0.9600 |
N2—C14 | 1.474 (5) | C9—C10 | 1.510 (6) |
N2—C10 | 1.491 (5) | C9—H9A | 0.9700 |
N2—C15 | 1.500 (4) | C9—H9B | 0.9700 |
N2—C12 | 1.506 (4) | C10—H10A | 0.9700 |
N3—C4 | 1.486 (5) | C10—H10B | 0.9700 |
N3—C6 | 1.491 (5) | C11—C12 | 1.503 (5) |
N3—C7 | 1.501 (5) | C11—H11A | 0.9700 |
N3—C2 | 1.505 (5) | C11—H11B | 0.9700 |
N4—C5 | 1.477 (5) | C12—H12A | 0.9700 |
N4—C1 | 1.488 (5) | C12—H12B | 0.9700 |
N4—C3 | 1.503 (4) | C13—C14 | 1.527 (5) |
N4—C8 | 1.507 (5) | C13—H13A | 0.9700 |
C1—C2 | 1.522 (6) | C13—H13B | 0.9700 |
C1—H1A | 0.9700 | C14—H14A | 0.9700 |
C1—H1B | 0.9700 | C14—H14B | 0.9700 |
C2—H2A | 0.9700 | C15—H15A | 0.9600 |
C2—H2B | 0.9700 | C15—H15B | 0.9600 |
C3—C4 | 1.519 (5) | C15—H15C | 0.9600 |
C3—H3A | 0.9700 | C16—H16A | 0.9600 |
C3—H3B | 0.9700 | C16—H16B | 0.9600 |
C4—H4A | 0.9700 | C16—H16C | 0.9600 |
Cl7—Cu1—Cl8 | 104.36 (5) | N3—C6—C5 | 110.4 (3) |
Cl7—Cu1—Cl5 | 125.81 (5) | N3—C6—H6A | 109.6 |
Cl8—Cu1—Cl5 | 98.22 (4) | C5—C6—H6A | 109.6 |
Cl7—Cu1—Cl6 | 98.11 (4) | N3—C6—H6B | 109.6 |
Cl8—Cu1—Cl6 | 130.39 (5) | C5—C6—H6B | 109.6 |
Cl5—Cu1—Cl6 | 103.42 (5) | H6A—C6—H6B | 108.1 |
Cl3—Cu2—Cl1 | 97.59 (4) | N3—C7—H7A | 109.5 |
Cl3—Cu2—Cl2 | 131.45 (5) | N3—C7—H7B | 109.5 |
Cl1—Cu2—Cl2 | 100.28 (5) | H7A—C7—H7B | 109.5 |
Cl3—Cu2—Cl4 | 102.36 (5) | N3—C7—H7C | 109.5 |
Cl1—Cu2—Cl4 | 131.28 (5) | H7A—C7—H7C | 109.5 |
Cl2—Cu2—Cl4 | 98.81 (4) | H7B—C7—H7C | 109.5 |
C13—N1—C11 | 108.9 (3) | N4—C8—H8A | 109.5 |
C13—N1—C16 | 110.0 (4) | N4—C8—H8B | 109.5 |
C11—N1—C16 | 110.8 (3) | H8A—C8—H8B | 109.5 |
C13—N1—C9 | 108.8 (3) | N4—C8—H8C | 109.5 |
C11—N1—C9 | 108.8 (3) | H8A—C8—H8C | 109.5 |
C16—N1—C9 | 109.6 (3) | H8B—C8—H8C | 109.5 |
C14—N2—C10 | 109.0 (3) | N1—C9—C10 | 109.4 (3) |
C14—N2—C15 | 110.7 (4) | N1—C9—H9A | 109.8 |
C10—N2—C15 | 109.3 (4) | C10—C9—H9A | 109.8 |
C14—N2—C12 | 109.0 (3) | N1—C9—H9B | 109.8 |
C10—N2—C12 | 108.5 (3) | C10—C9—H9B | 109.8 |
C15—N2—C12 | 110.3 (3) | H9A—C9—H9B | 108.2 |
C4—N3—C6 | 109.1 (3) | N2—C10—C9 | 110.8 (3) |
C4—N3—C7 | 109.7 (3) | N2—C10—H10A | 109.5 |
C6—N3—C7 | 111.6 (4) | C9—C10—H10A | 109.5 |
C4—N3—C2 | 108.5 (3) | N2—C10—H10B | 109.5 |
C6—N3—C2 | 107.5 (3) | C9—C10—H10B | 109.5 |
C7—N3—C2 | 110.3 (3) | H10A—C10—H10B | 108.1 |
C5—N4—C1 | 109.4 (3) | N1—C11—C12 | 110.5 (3) |
C5—N4—C3 | 109.4 (3) | N1—C11—H11A | 109.6 |
C1—N4—C3 | 108.6 (3) | C12—C11—H11A | 109.6 |
C5—N4—C8 | 111.0 (3) | N1—C11—H11B | 109.6 |
C1—N4—C8 | 109.4 (3) | C12—C11—H11B | 109.6 |
C3—N4—C8 | 109.1 (3) | H11A—C11—H11B | 108.1 |
N4—C1—C2 | 109.7 (3) | C11—C12—N2 | 109.9 (3) |
N4—C1—H1A | 109.7 | C11—C12—H12A | 109.7 |
C2—C1—H1A | 109.7 | N2—C12—H12A | 109.7 |
N4—C1—H1B | 109.7 | C11—C12—H12B | 109.7 |
C2—C1—H1B | 109.7 | N2—C12—H12B | 109.7 |
H1A—C1—H1B | 108.2 | H12A—C12—H12B | 108.2 |
N3—C2—C1 | 109.9 (3) | N1—C13—C14 | 109.8 (3) |
N3—C2—H2A | 109.7 | N1—C13—H13A | 109.7 |
C1—C2—H2A | 109.7 | C14—C13—H13A | 109.7 |
N3—C2—H2B | 109.7 | N1—C13—H13B | 109.7 |
C1—C2—H2B | 109.7 | C14—C13—H13B | 109.7 |
H2A—C2—H2B | 108.2 | H13A—C13—H13B | 108.2 |
N4—C3—C4 | 108.7 (3) | N2—C14—C13 | 110.2 (3) |
N4—C3—H3A | 109.9 | N2—C14—H14A | 109.6 |
C4—C3—H3A | 109.9 | C13—C14—H14A | 109.6 |
N4—C3—H3B | 109.9 | N2—C14—H14B | 109.6 |
C4—C3—H3B | 109.9 | C13—C14—H14B | 109.6 |
H3A—C3—H3B | 108.3 | H14A—C14—H14B | 108.1 |
N3—C4—C3 | 111.1 (3) | N2—C15—H15A | 109.5 |
N3—C4—H4A | 109.4 | N2—C15—H15B | 109.5 |
C3—C4—H4A | 109.4 | H15A—C15—H15B | 109.5 |
N3—C4—H4B | 109.4 | N2—C15—H15C | 109.5 |
C3—C4—H4B | 109.4 | H15A—C15—H15C | 109.5 |
H4A—C4—H4B | 108.0 | H15B—C15—H15C | 109.5 |
N4—C5—C6 | 110.3 (3) | N1—C16—H16A | 109.5 |
N4—C5—H5A | 109.6 | N1—C16—H16B | 109.5 |
C6—C5—H5A | 109.6 | H16A—C16—H16B | 109.5 |
N4—C5—H5B | 109.6 | N1—C16—H16C | 109.5 |
C6—C5—H5B | 109.6 | H16A—C16—H16C | 109.5 |
H5A—C5—H5B | 108.1 | H16B—C16—H16C | 109.5 |
C5—N4—C1—C2 | 54.4 (4) | C13—N1—C9—C10 | 59.8 (4) |
C3—N4—C1—C2 | −64.8 (4) | C11—N1—C9—C10 | −58.7 (4) |
C8—N4—C1—C2 | 176.2 (3) | C16—N1—C9—C10 | −180.0 (3) |
C4—N3—C2—C1 | 54.2 (4) | C14—N2—C10—C9 | −58.8 (4) |
C6—N3—C2—C1 | −63.7 (4) | C15—N2—C10—C9 | −180.0 (3) |
C7—N3—C2—C1 | 174.4 (4) | C12—N2—C10—C9 | 59.7 (4) |
N4—C1—C2—N3 | 7.9 (5) | N1—C9—C10—N2 | −0.9 (5) |
C5—N4—C3—C4 | −62.8 (5) | C13—N1—C11—C12 | −58.7 (5) |
C1—N4—C3—C4 | 56.5 (4) | C16—N1—C11—C12 | −179.8 (5) |
C8—N4—C3—C4 | 175.6 (4) | C9—N1—C11—C12 | 59.7 (5) |
C6—N3—C4—C3 | 54.2 (5) | N1—C11—C12—N2 | −0.6 (6) |
C7—N3—C4—C3 | 176.8 (4) | C14—N2—C12—C11 | 59.6 (5) |
C2—N3—C4—C3 | −62.7 (5) | C10—N2—C12—C11 | −58.9 (5) |
N4—C3—C4—N3 | 6.5 (5) | C15—N2—C12—C11 | −178.6 (5) |
C1—N4—C5—C6 | −62.7 (4) | C11—N1—C13—C14 | 59.5 (4) |
C3—N4—C5—C6 | 56.1 (4) | C16—N1—C13—C14 | −179.0 (3) |
C8—N4—C5—C6 | 176.6 (4) | C9—N1—C13—C14 | −59.0 (4) |
C4—N3—C6—C5 | −61.4 (5) | C10—N2—C14—C13 | 59.5 (4) |
C7—N3—C6—C5 | 177.1 (4) | C15—N2—C14—C13 | 179.8 (3) |
C2—N3—C6—C5 | 56.1 (4) | C12—N2—C14—C13 | −58.7 (4) |
N4—C5—C6—N3 | 5.5 (5) | N1—C13—C14—N2 | −0.6 (5) |
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2B···Cl2 | 0.97 | 2.77 | 3.604 (5) | 144 |
C3—H3B···Cl7 | 0.97 | 2.68 | 3.556 (5) | 151 |
C12—H12A···Cl3 | 0.97 | 2.71 | 3.626 (5) | 157 |
C6—H6A···Cl7i | 0.97 | 2.77 | 3.446 (4) | 127 |
C2—H2A···Cl5ii | 0.97 | 2.60 | 3.552 (5) | 167 |
C3—H3A···Cl6iii | 0.97 | 2.77 | 3.695 (5) | 160 |
C12—H12B···Cl1iv | 0.97 | 2.78 | 3.688 (5) | 157 |
C13—H13B···Cl1v | 0.97 | 2.79 | 3.534 (4) | 134 |
Symmetry codes: (i) x, y+1, z; (ii) −x+2, −y+1, z−1/2; (iii) −x+2, −y, z−1/2; (iv) −x+3/2, y, z+1/2; (v) −x+3/2, y+1, z+1/2. |
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