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The asymmetric unit of the title compound, C
21H
15ClN
2, contains two crystallographically independent molocules. In one of the molecules, the chlorophenyl ring is disordered over two orientations; these are approximately related by a rotation through 180° about its bond with the imidazole ring. The independent molecules are linked into a chain along the
a axis by N—H
N intermolecular hydrogen bonds.
Supporting information
CCDC reference: 643635
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.045
- wR factor = 0.162
- Data-to-parameter ratio = 12.5
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg.
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.55 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24C
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21C
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C23C
PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc.
PLAT432_ALERT_2_C Short Inter X...Y Contact C46A .. Cl1C .. 3.24 Ang.
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
9 ALERT level C = Check and explain
2 ALERT level G = General alerts; check
5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: APEX2 (Bruker, 2004); cell refinement: APEX2; data reduction: SAINT-NT (Bruker, 2004); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: PLATON (Spek, 2003).
2-(2-Chlorophenyl)-4,5-diphenyl-1
H-imidazole
top
Crystal data top
C21H15ClN2 | Z = 4 |
Mr = 330.80 | F(000) = 688 |
Triclinic, P1 | Dx = 1.287 Mg m−3 |
Hall symbol: -P 1 | Melting point = 513–515 K |
a = 9.0505 (2) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.9501 (3) Å | Cell parameters from 20822 reflections |
c = 18.0232 (5) Å | θ = 3.5–17.8° |
α = 81.763 (2)° | µ = 0.23 mm−1 |
β = 80.146 (2)° | T = 293 K |
γ = 77.499 (2)° | Block, colourless |
V = 1707.59 (8) Å3 | 0.20 × 0.15 × 0.10 mm |
Data collection top
Bruker SMART APEX2 diffractometer | 6026 independent reflections |
Radiation source: fine-focus sealed tube | 4645 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
Detector resolution: 8.33 pixels mm-1 | θmax = 25.0°, θmin = 1.2° |
ω scans | h = −10→10 |
Absorption correction: multi-scan (SADABS; Bruker, 2004) | k = −13→13 |
Tmin = 0.956, Tmax = 0.978 | l = −21→21 |
33526 measured reflections | |
Refinement top
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)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.162 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.11 | w = 1/[σ2(Fo2) + (0.0877P)2 + 0.5016P] where P = (Fo2 + 2Fc2)/3 |
6026 reflections | (Δ/σ)max = 0.001 |
481 parameters | Δρmax = 0.58 e Å−3 |
48 restraints | Δρmin = −0.59 e Å−3 |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All su's are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cl1B | 0.13047 (14) | 0.74866 (10) | 0.45177 (6) | 0.0792 (4) | 0.831 (2) |
N1B | 0.4507 (2) | 0.87765 (17) | 0.27137 (11) | 0.0420 (6) | |
N3B | 0.20589 (18) | 0.93986 (16) | 0.31267 (10) | 0.0400 (6) | |
C2B | 0.3192 (2) | 0.84155 (19) | 0.30383 (12) | 0.0404 (7) | |
C4B | 0.2695 (2) | 1.04425 (18) | 0.28458 (11) | 0.0368 (6) | |
C5B | 0.4224 (2) | 1.00638 (19) | 0.25931 (12) | 0.0386 (7) | |
C21B | 0.3127 (2) | 0.70712 (14) | 0.31758 (12) | 0.0377 (10) | 0.831 (2) |
C22B | 0.2295 (2) | 0.65775 (17) | 0.38279 (10) | 0.0477 (10) | 0.831 (2) |
C23B | 0.2247 (3) | 0.53033 (19) | 0.39369 (11) | 0.0622 (14) | 0.831 (2) |
C24B | 0.3032 (3) | 0.45227 (14) | 0.33937 (14) | 0.0720 (16) | 0.831 (2) |
C25B | 0.3864 (3) | 0.50164 (18) | 0.27416 (13) | 0.0676 (11) | 0.831 (2) |
C26B | 0.3911 (3) | 0.62906 (19) | 0.26325 (11) | 0.0537 (14) | 0.831 (2) |
C41B | 0.1723 (2) | 1.17066 (19) | 0.28302 (12) | 0.0391 (7) | |
C42B | 0.1896 (3) | 1.2622 (2) | 0.22246 (13) | 0.0490 (8) | |
C43B | 0.0941 (3) | 1.3793 (2) | 0.22176 (15) | 0.0609 (9) | |
C44B | −0.0187 (3) | 1.4072 (2) | 0.28157 (16) | 0.0617 (9) | |
C45B | −0.0375 (3) | 1.3179 (2) | 0.34175 (15) | 0.0586 (9) | |
C46B | 0.0560 (3) | 1.2004 (2) | 0.34255 (13) | 0.0484 (8) | |
C51B | 0.5459 (2) | 1.0755 (2) | 0.22740 (13) | 0.0456 (7) | |
C52B | 0.6449 (3) | 1.0422 (3) | 0.16255 (15) | 0.0591 (9) | |
C53B | 0.7632 (3) | 1.1055 (3) | 0.1350 (2) | 0.0821 (11) | |
C54B | 0.7848 (3) | 1.2003 (3) | 0.1709 (3) | 0.0937 (16) | |
C55B | 0.6876 (4) | 1.2336 (3) | 0.2345 (3) | 0.0899 (14) | |
C56B | 0.5689 (3) | 1.1720 (3) | 0.26325 (18) | 0.0658 (10) | |
Cl1C | 0.4448 (8) | 0.5928 (6) | 0.2435 (4) | 0.092 (3) | 0.169 (2) |
C21C | 0.2610 (12) | 0.7186 (8) | 0.3519 (6) | 0.039 (4) | 0.169 (2) |
C22C | 0.3208 (12) | 0.6039 (10) | 0.3232 (6) | 0.072 (5) | 0.169 (2) |
C23C | 0.2731 (14) | 0.4954 (8) | 0.3596 (7) | 0.048 (4) | 0.169 (2) |
C24C | 0.1657 (14) | 0.5014 (9) | 0.4248 (7) | 0.076 (5) | 0.169 (2) |
C25C | 0.1059 (12) | 0.6160 (11) | 0.4535 (5) | 0.068 (4) | 0.169 (2) |
C26C | 0.1536 (12) | 0.7246 (9) | 0.4171 (6) | 0.054 (5) | 0.169 (2) |
Cl1A | 0.65550 (10) | 0.62938 (8) | 0.40788 (4) | 0.0805 (3) | |
N1A | 0.96250 (19) | 0.84786 (18) | 0.25913 (10) | 0.0416 (6) | |
N3A | 0.77095 (18) | 0.75790 (16) | 0.25154 (9) | 0.0391 (5) | |
C2A | 0.8311 (2) | 0.8148 (2) | 0.29552 (12) | 0.0384 (7) | |
C4A | 0.8703 (2) | 0.7532 (2) | 0.18413 (11) | 0.0385 (7) | |
C5A | 0.9913 (2) | 0.8078 (2) | 0.18856 (12) | 0.0391 (7) | |
C21A | 0.7688 (2) | 0.8464 (2) | 0.37248 (12) | 0.0449 (7) | |
C22A | 0.6898 (3) | 0.7702 (3) | 0.42702 (14) | 0.0545 (8) | |
C23A | 0.6388 (3) | 0.8045 (3) | 0.49939 (15) | 0.0732 (10) | |
C24A | 0.6675 (4) | 0.9120 (4) | 0.51896 (18) | 0.0834 (13) | |
C25A | 0.7444 (3) | 0.9886 (3) | 0.46663 (19) | 0.0807 (11) | |
C26A | 0.7932 (3) | 0.9569 (3) | 0.39436 (16) | 0.0613 (9) | |
C41A | 0.8369 (2) | 0.6993 (2) | 0.12024 (12) | 0.0414 (7) | |
C42A | 0.8724 (3) | 0.7500 (3) | 0.04598 (13) | 0.0564 (9) | |
C43A | 0.8430 (3) | 0.6967 (3) | −0.01340 (15) | 0.0706 (10) | |
C44A | 0.7755 (3) | 0.5943 (3) | −0.00006 (18) | 0.0752 (11) | |
C45A | 0.7369 (3) | 0.5437 (3) | 0.07320 (18) | 0.0695 (11) | |
C46A | 0.7666 (3) | 0.5957 (2) | 0.13292 (15) | 0.0531 (8) | |
C51A | 1.1318 (2) | 0.8225 (2) | 0.13698 (12) | 0.0438 (7) | |
C52A | 1.1887 (3) | 0.9319 (3) | 0.12966 (14) | 0.0545 (8) | |
C53A | 1.3265 (3) | 0.9411 (3) | 0.08488 (17) | 0.0729 (11) | |
C54A | 1.4071 (3) | 0.8441 (4) | 0.04620 (17) | 0.0796 (13) | |
C55A | 1.3509 (3) | 0.7347 (3) | 0.05156 (17) | 0.0740 (10) | |
C56A | 1.2145 (3) | 0.7243 (3) | 0.09664 (15) | 0.0586 (9) | |
H43B | 0.10638 | 1.43958 | 0.18045 | 0.0730* | |
H44B | −0.08196 | 1.48639 | 0.28119 | 0.0741* | |
H45B | −0.11382 | 1.33647 | 0.38242 | 0.0703* | |
H46B | 0.04100 | 1.14014 | 0.38356 | 0.0582* | |
H52B | 0.63180 | 0.97741 | 0.13764 | 0.0709* | |
H53B | 0.82894 | 1.08302 | 0.09131 | 0.0987* | |
H54B | 0.86503 | 1.24195 | 0.15214 | 0.1124* | |
H55B | 0.70155 | 1.29871 | 0.25892 | 0.1081* | |
H56B | 0.50395 | 1.19535 | 0.30692 | 0.0791* | |
H1B | 0.538 (3) | 0.831 (2) | 0.2619 (13) | 0.050 (7)* | |
H23B | 0.16908 | 0.49730 | 0.43733 | 0.0746* | 0.831 (2) |
H24B | 0.29997 | 0.36701 | 0.34667 | 0.0862* | 0.831 (2) |
H25B | 0.43883 | 0.44941 | 0.23781 | 0.0810* | 0.831 (2) |
H26B | 0.44680 | 0.66210 | 0.21962 | 0.0645* | 0.831 (2) |
H42B | 0.26640 | 1.24473 | 0.18179 | 0.0587* | |
H23C | 0.31315 | 0.41868 | 0.34039 | 0.0575* | 0.169 (2) |
H24C | 0.13381 | 0.42872 | 0.44912 | 0.0909* | 0.169 (2) |
H25C | 0.03401 | 0.62000 | 0.49707 | 0.0807* | 0.169 (2) |
H26C | 0.11354 | 0.80124 | 0.43629 | 0.0644* | 0.169 (2) |
H1A | 1.022 (3) | 0.879 (2) | 0.2781 (13) | 0.045 (6)* | |
H23A | 0.58471 | 0.75391 | 0.53490 | 0.0876* | |
H24A | 0.63468 | 0.93342 | 0.56803 | 0.1003* | |
H25A | 0.76341 | 1.06198 | 0.48015 | 0.0969* | |
H26A | 0.84377 | 1.01022 | 0.35906 | 0.0735* | |
H42A | 0.91654 | 0.82095 | 0.03607 | 0.0676* | |
H43A | 0.86950 | 0.73083 | −0.06296 | 0.0848* | |
H44A | 0.75558 | 0.55892 | −0.04033 | 0.0903* | |
H45A | 0.69045 | 0.47398 | 0.08249 | 0.0835* | |
H46A | 0.73946 | 0.56110 | 0.18230 | 0.0637* | |
H52A | 1.13376 | 0.99949 | 0.15506 | 0.0653* | |
H53A | 1.36459 | 1.01446 | 0.08109 | 0.0876* | |
H54A | 1.49993 | 0.85115 | 0.01619 | 0.0956* | |
H55A | 1.40523 | 0.66854 | 0.02477 | 0.0887* | |
H56A | 1.17699 | 0.65068 | 0.10021 | 0.0702* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cl1B | 0.1089 (8) | 0.0671 (6) | 0.0532 (6) | −0.0201 (5) | 0.0147 (5) | −0.0063 (5) |
N1B | 0.0332 (9) | 0.0383 (10) | 0.0554 (12) | −0.0031 (8) | −0.0105 (8) | −0.0094 (8) |
N3B | 0.0370 (9) | 0.0368 (10) | 0.0474 (10) | −0.0093 (7) | −0.0086 (7) | −0.0026 (8) |
C2B | 0.0388 (11) | 0.0358 (12) | 0.0493 (13) | −0.0082 (9) | −0.0143 (9) | −0.0032 (9) |
C4B | 0.0376 (10) | 0.0362 (11) | 0.0391 (11) | −0.0096 (8) | −0.0089 (8) | −0.0046 (9) |
C5B | 0.0390 (11) | 0.0368 (12) | 0.0425 (12) | −0.0093 (9) | −0.0091 (9) | −0.0056 (9) |
C21B | 0.0358 (15) | 0.0341 (17) | 0.0446 (18) | −0.0064 (12) | −0.0092 (13) | −0.0055 (14) |
C22B | 0.0553 (17) | 0.0429 (18) | 0.0474 (18) | −0.0160 (14) | −0.0120 (14) | 0.0018 (14) |
C23B | 0.076 (3) | 0.055 (2) | 0.058 (2) | −0.0276 (19) | −0.0103 (19) | 0.0088 (19) |
C24B | 0.102 (3) | 0.037 (2) | 0.084 (3) | −0.0171 (19) | −0.029 (2) | −0.0059 (19) |
C25B | 0.090 (2) | 0.0398 (18) | 0.075 (2) | −0.0125 (16) | −0.0111 (18) | −0.0149 (16) |
C26B | 0.061 (2) | 0.037 (2) | 0.063 (3) | −0.0079 (17) | −0.0114 (19) | −0.0054 (19) |
C41B | 0.0409 (11) | 0.0358 (12) | 0.0434 (12) | −0.0089 (9) | −0.0106 (9) | −0.0062 (9) |
C42B | 0.0553 (13) | 0.0462 (13) | 0.0430 (13) | −0.0058 (10) | −0.0077 (10) | −0.0028 (10) |
C43B | 0.0815 (18) | 0.0430 (14) | 0.0548 (16) | −0.0047 (12) | −0.0193 (13) | 0.0053 (11) |
C44B | 0.0723 (17) | 0.0422 (14) | 0.0669 (18) | 0.0097 (12) | −0.0222 (14) | −0.0111 (13) |
C45B | 0.0561 (14) | 0.0568 (16) | 0.0573 (16) | 0.0059 (12) | −0.0061 (12) | −0.0162 (13) |
C46B | 0.0498 (13) | 0.0447 (13) | 0.0483 (13) | −0.0065 (10) | −0.0041 (10) | −0.0047 (10) |
C51B | 0.0370 (11) | 0.0445 (13) | 0.0555 (14) | −0.0108 (9) | −0.0107 (10) | 0.0031 (10) |
C52B | 0.0469 (13) | 0.0625 (16) | 0.0617 (16) | −0.0092 (11) | −0.0019 (12) | 0.0043 (13) |
C53B | 0.0501 (16) | 0.086 (2) | 0.093 (2) | −0.0116 (15) | 0.0084 (15) | 0.0222 (19) |
C54B | 0.0515 (17) | 0.076 (2) | 0.148 (4) | −0.0293 (16) | −0.013 (2) | 0.030 (2) |
C55B | 0.069 (2) | 0.070 (2) | 0.143 (3) | −0.0362 (16) | −0.027 (2) | −0.004 (2) |
C56B | 0.0576 (15) | 0.0611 (17) | 0.087 (2) | −0.0256 (13) | −0.0129 (14) | −0.0114 (14) |
Cl1C | 0.108 (5) | 0.061 (4) | 0.108 (5) | −0.010 (3) | −0.005 (4) | −0.033 (3) |
C21C | 0.034 (6) | 0.045 (7) | 0.036 (7) | 0.008 (6) | −0.010 (6) | −0.019 (6) |
C22C | 0.071 (8) | 0.063 (8) | 0.087 (9) | −0.010 (6) | −0.033 (7) | −0.005 (7) |
C23C | 0.055 (7) | 0.029 (7) | 0.060 (9) | −0.016 (6) | −0.008 (7) | 0.006 (7) |
C24C | 0.087 (9) | 0.064 (9) | 0.083 (9) | −0.032 (7) | −0.021 (7) | 0.005 (7) |
C25C | 0.062 (7) | 0.075 (8) | 0.068 (8) | −0.026 (6) | −0.009 (6) | 0.002 (6) |
C26C | 0.064 (8) | 0.053 (8) | 0.050 (8) | −0.014 (6) | −0.028 (7) | 0.001 (7) |
Cl1A | 0.1029 (6) | 0.0775 (5) | 0.0624 (5) | −0.0372 (4) | −0.0012 (4) | 0.0050 (4) |
N1A | 0.0336 (9) | 0.0506 (11) | 0.0444 (11) | −0.0133 (8) | −0.0082 (8) | −0.0075 (8) |
N3A | 0.0325 (8) | 0.0466 (10) | 0.0383 (10) | −0.0087 (7) | −0.0050 (7) | −0.0039 (8) |
C2A | 0.0313 (10) | 0.0450 (12) | 0.0389 (12) | −0.0062 (8) | −0.0070 (8) | −0.0045 (9) |
C4A | 0.0349 (10) | 0.0421 (12) | 0.0375 (12) | −0.0062 (8) | −0.0054 (8) | −0.0031 (9) |
C5A | 0.0348 (10) | 0.0441 (12) | 0.0384 (12) | −0.0087 (9) | −0.0048 (8) | −0.0038 (9) |
C21A | 0.0333 (10) | 0.0593 (14) | 0.0420 (12) | −0.0041 (9) | −0.0092 (9) | −0.0085 (10) |
C22A | 0.0481 (13) | 0.0676 (16) | 0.0438 (14) | −0.0044 (11) | −0.0082 (10) | −0.0020 (12) |
C23A | 0.0704 (18) | 0.099 (2) | 0.0417 (15) | −0.0063 (16) | −0.0019 (12) | −0.0030 (15) |
C24A | 0.078 (2) | 0.122 (3) | 0.0481 (17) | −0.0021 (19) | −0.0070 (15) | −0.0316 (18) |
C25A | 0.0706 (19) | 0.100 (2) | 0.081 (2) | −0.0137 (17) | −0.0096 (16) | −0.0477 (19) |
C26A | 0.0526 (14) | 0.0737 (18) | 0.0623 (17) | −0.0149 (12) | −0.0028 (12) | −0.0264 (14) |
C41A | 0.0348 (10) | 0.0457 (12) | 0.0432 (12) | −0.0046 (9) | −0.0058 (9) | −0.0086 (10) |
C42A | 0.0569 (14) | 0.0731 (17) | 0.0435 (14) | −0.0232 (12) | −0.0052 (11) | −0.0077 (12) |
C43A | 0.0685 (17) | 0.103 (2) | 0.0431 (15) | −0.0202 (16) | −0.0028 (12) | −0.0189 (14) |
C44A | 0.0774 (19) | 0.092 (2) | 0.065 (2) | −0.0105 (16) | −0.0176 (15) | −0.0386 (17) |
C45A | 0.0790 (19) | 0.0594 (17) | 0.081 (2) | −0.0181 (14) | −0.0264 (16) | −0.0190 (15) |
C46A | 0.0564 (14) | 0.0515 (14) | 0.0547 (15) | −0.0140 (11) | −0.0133 (11) | −0.0052 (11) |
C51A | 0.0359 (11) | 0.0553 (14) | 0.0404 (12) | −0.0119 (10) | −0.0058 (9) | −0.0014 (10) |
C52A | 0.0551 (14) | 0.0658 (16) | 0.0475 (14) | −0.0269 (12) | −0.0061 (11) | −0.0013 (12) |
C53A | 0.0696 (18) | 0.094 (2) | 0.0631 (18) | −0.0478 (17) | −0.0050 (14) | 0.0081 (16) |
C54A | 0.0494 (15) | 0.124 (3) | 0.0624 (19) | −0.0309 (17) | 0.0077 (13) | 0.0023 (19) |
C55A | 0.0502 (15) | 0.098 (2) | 0.0658 (19) | −0.0099 (15) | 0.0109 (13) | −0.0133 (16) |
C56A | 0.0451 (13) | 0.0635 (16) | 0.0636 (16) | −0.0105 (11) | 0.0027 (11) | −0.0086 (13) |
Geometric parameters (Å, º) top
Cl1B—C22B | 1.711 (2) | C26B—H26B | 0.93 |
Cl1C—C22C | 1.666 (13) | C26C—H26C | 0.93 |
Cl1A—C22A | 1.729 (3) | C42B—H42B | 0.93 |
N1B—C5B | 1.369 (3) | C43B—H43B | 0.93 |
N1B—C2B | 1.347 (3) | C44B—H44B | 0.93 |
N3B—C4B | 1.383 (3) | C45B—H45B | 0.93 |
N3B—C2B | 1.323 (3) | C46B—H46B | 0.93 |
N1B—H1B | 0.85 (3) | C52B—H52B | 0.93 |
N1A—C5A | 1.369 (3) | C53B—H53B | 0.93 |
N1A—C2A | 1.352 (3) | C54B—H54B | 0.93 |
N3A—C2A | 1.323 (3) | C55B—H55B | 0.93 |
N3A—C4A | 1.383 (3) | C56B—H56B | 0.93 |
N1A—H1A | 0.84 (3) | C2A—C21A | 1.465 (3) |
C2B—C21C | 1.630 (10) | C4A—C41A | 1.469 (3) |
C2B—C21B | 1.470 (3) | C4A—C5A | 1.375 (3) |
C4B—C5B | 1.373 (3) | C5A—C51A | 1.466 (3) |
C4B—C41B | 1.470 (3) | C21A—C26A | 1.397 (4) |
C5B—C51B | 1.475 (3) | C21A—C22A | 1.399 (3) |
C21B—C26B | 1.390 (3) | C22A—C23A | 1.384 (4) |
C21B—C22B | 1.390 (3) | C23A—C24A | 1.364 (5) |
C21C—C26C | 1.391 (15) | C24A—C25A | 1.371 (5) |
C21C—C22C | 1.391 (14) | C25A—C26A | 1.371 (4) |
C22B—C23B | 1.390 (3) | C41A—C42A | 1.386 (3) |
C22C—C23C | 1.389 (15) | C41A—C46A | 1.390 (3) |
C23B—C24B | 1.390 (3) | C42A—C43A | 1.379 (4) |
C23C—C24C | 1.391 (18) | C43A—C44A | 1.363 (4) |
C24B—C25B | 1.390 (3) | C44A—C45A | 1.374 (4) |
C24C—C25C | 1.390 (15) | C45A—C46A | 1.377 (4) |
C25B—C26B | 1.390 (3) | C51A—C56A | 1.391 (4) |
C25C—C26C | 1.390 (15) | C51A—C52A | 1.384 (4) |
C41B—C42B | 1.384 (3) | C52A—C53A | 1.380 (4) |
C41B—C46B | 1.389 (3) | C53A—C54A | 1.360 (5) |
C42B—C43B | 1.382 (3) | C54A—C55A | 1.385 (5) |
C43B—C44B | 1.371 (4) | C55A—C56A | 1.374 (4) |
C44B—C45B | 1.366 (4) | C23A—H23A | 0.93 |
C45B—C46B | 1.378 (3) | C24A—H24A | 0.93 |
C51B—C52B | 1.387 (4) | C25A—H25A | 0.93 |
C51B—C56B | 1.384 (4) | C26A—H26A | 0.93 |
C52B—C53B | 1.384 (4) | C42A—H42A | 0.93 |
C53B—C54B | 1.363 (5) | C43A—H43A | 0.93 |
C54B—C55B | 1.363 (7) | C44A—H44A | 0.93 |
C55B—C56B | 1.379 (5) | C45A—H45A | 0.93 |
C23B—H23B | 0.93 | C46A—H46A | 0.93 |
C23C—H23C | 0.93 | C52A—H52A | 0.93 |
C24B—H24B | 0.93 | C53A—H53A | 0.93 |
C24C—H24C | 0.93 | C54A—H54A | 0.93 |
C25B—H25B | 0.93 | C55A—H55A | 0.93 |
C25C—H25C | 0.93 | C56A—H56A | 0.93 |
| | | |
Cl1A···N3A | 3.0830 (18) | C24C···H25Cvii | 2.5800 |
Cl1A···C21B | 3.631 (2) | C25C···H25Cvii | 3.0700 |
Cl1A···C24Ci | 3.632 (12) | C25C···H24Cvii | 2.6300 |
Cl1B···N3B | 3.109 (2) | C25C···H45Biv | 3.0900 |
Cl1B···C26Aii | 3.603 (3) | C26A···H1A | 2.77 (2) |
Cl1C···N1B | 3.243 (7) | C26B···H1B | 2.81 (2) |
Cl1C···C56Aii | 3.595 (8) | C26C···H1Aii | 3.08 (3) |
Cl1C···C46A | 3.239 (8) | C41A···H56A | 2.9800 |
Cl1B···H25Aiii | 2.9500 | C41B···H24Bviii | 3.0800 |
Cl1B···H45Biv | 2.9900 | C42A···H56A | 3.0100 |
Cl1C···H1B | 2.99 (2) | C42B···H43Aix | 3.0000 |
Cl1C···H46A | 2.6700 | C42B···H24Bviii | 3.0500 |
N1A···C21Cv | 3.363 (11) | C45B···H55Bii | 3.0600 |
N1A···N3Bv | 2.961 (2) | C45B···H25Civ | 3.0800 |
N1A···C2Bv | 3.443 (3) | C46A···H26B | 3.0400 |
N1B···N3A | 2.895 (3) | C46B···H26Aii | 3.0800 |
N1B···Cl1C | 3.243 (7) | C51A···H42A | 2.8900 |
N3A···C52B | 3.350 (4) | C51B···H42B | 2.9600 |
N3A···N1B | 2.895 (3) | C52A···H1A | 2.89 (2) |
N3A···Cl1A | 3.0830 (18) | C52B···H1B | 2.95 (2) |
N3B···N1Aii | 2.961 (2) | C55B···H25Bviii | 2.8900 |
N3B···Cl1B | 3.109 (2) | C56A···H42A | 3.0000 |
N3B···C52Aii | 3.343 (3) | C56B···H25Bviii | 3.0100 |
N1A···H52A | 2.8100 | H1A···C21Bv | 3.01 (3) |
N1A···H26A | 2.6400 | H1A···N3Bv | 2.14 (3) |
N1B···H52B | 2.8900 | H1A···H26A | 2.3600 |
N1B···H26B | 2.6700 | H1A···C26A | 2.77 (2) |
N3A···H1B | 2.07 (3) | H1A···C52A | 2.89 (2) |
N3A···H46A | 2.7300 | H1A···C26Cv | 3.08 (3) |
N3B···H1Aii | 2.14 (3) | H1A···H52A | 2.5800 |
N3B···H46B | 2.7200 | H1A···C2Bv | 2.74 (3) |
N3B···H26C | 2.6300 | H1A···C21Cv | 2.86 (3) |
C2A···C52B | 3.555 (4) | H1B···H26B | 2.4400 |
C2B···C52Aii | 3.479 (3) | H1B···C26B | 2.81 (2) |
C2B···N1Aii | 3.443 (3) | H1B···N3A | 2.07 (3) |
C4A···C52B | 3.384 (4) | H1B···C4A | 3.09 (3) |
C4B···C52Aii | 3.452 (3) | H1B···C2A | 2.78 (3) |
C5A···C53B | 3.562 (4) | H1B···Cl1C | 2.99 (2) |
C21B···Cl1A | 3.631 (2) | H1B···C52B | 2.95 (2) |
C21C···N1Aii | 3.363 (11) | H23A···C24Bi | 3.1000 |
C23C···C44Bvi | 3.557 (13) | H23A···H24Bi | 2.6000 |
C24A···C24Aiii | 3.343 (6) | H24A···C4Biii | 2.9900 |
C24B···C43Bvi | 3.351 (4) | H24B···H56Bvi | 2.4300 |
C24B···C44Bvi | 3.410 (4) | H24B···H23Ai | 2.6000 |
C24B···C42Bvi | 3.571 (3) | H24B···C42Bvi | 3.0500 |
C24C···C25Cvii | 3.350 (16) | H24B···C41Bvi | 3.0800 |
C24C···Cl1Ai | 3.632 (12) | H24C···C25Cvii | 2.6300 |
C25B···C43Bvi | 3.527 (4) | H24C···H25Cvii | 1.8000 |
C25C···C24Cvii | 3.350 (16) | H24C···C23Ai | 3.0500 |
C25C···C25Cvii | 3.567 (16) | H25A···Cl1Biii | 2.9500 |
C26A···Cl1Bv | 3.603 (3) | H25B···C55Bvi | 2.8900 |
C26B···C56Aii | 3.561 (4) | H25B···C56Bvi | 3.0100 |
C41A···C56A | 3.436 (3) | H25C···C45Biv | 3.0800 |
C41B···C56B | 3.549 (3) | H25C···C24Cvii | 2.5800 |
C42A···C56A | 3.319 (4) | H25C···H45Biv | 2.5400 |
C42A···C51A | 3.366 (3) | H25C···C25Cvii | 3.0700 |
C42B···C24Bviii | 3.571 (3) | H25C···H24Cvii | 1.8000 |
C42B···C51B | 3.432 (3) | H26A···H1A | 2.3600 |
C42B···C56B | 3.534 (4) | H26A···C46Bv | 3.0800 |
C43B···C25Bviii | 3.527 (4) | H26A···N1A | 2.6400 |
C43B···C24Bviii | 3.351 (4) | H26B···H1B | 2.4400 |
C44B···C24Bviii | 3.410 (4) | H26B···N1B | 2.6700 |
C44B···C23Cviii | 3.557 (13) | H26B···C46A | 3.0400 |
C46A···Cl1C | 3.239 (8) | H26C···N3B | 2.6300 |
C51A···C42A | 3.366 (3) | H42A···C56A | 3.0000 |
C51B···C42B | 3.432 (3) | H42A···C5A | 2.9200 |
C52A···N3Bv | 3.343 (3) | H42A···C51A | 2.8900 |
C52A···C4Bv | 3.452 (3) | H42B···C51B | 2.9600 |
C52A···C2Bv | 3.479 (3) | H42B···C5B | 2.9700 |
C52B···C2A | 3.555 (4) | H43A···C42Bix | 3.0000 |
C52B···N3A | 3.350 (4) | H44A···H56Ax | 2.5900 |
C52B···C4A | 3.384 (4) | H44B···H46Axi | 2.5400 |
C53B···C5A | 3.562 (4) | H45B···H25Civ | 2.5400 |
C56A···C41A | 3.436 (3) | H45B···C25Civ | 3.0900 |
C56A···C42A | 3.319 (4) | H45B···Cl1Biv | 2.9900 |
C56A···Cl1Cv | 3.595 (8) | H46A···H44Bxii | 2.5400 |
C56A···C26Bv | 3.561 (4) | H46A···Cl1C | 2.6700 |
C56B···C42B | 3.534 (4) | H46A···N3A | 2.7300 |
C56B···C41B | 3.549 (3) | H46B···N3B | 2.7200 |
C2A···H1B | 2.78 (3) | H52A···H1A | 2.5800 |
C2B···H1Aii | 2.74 (3) | H52A···C4Bv | 2.9600 |
C4A···H52B | 3.0200 | H52A···N1A | 2.8100 |
C4A···H56A | 2.9900 | H52B···C4A | 3.0200 |
C4A···H1B | 3.09 (3) | H52B···N1B | 2.8900 |
C4B···H56B | 3.0700 | H53A···H54Axiii | 2.4600 |
C4B···H52Aii | 2.9600 | H54A···H53Axiii | 2.4600 |
C4B···H24Aiii | 2.9900 | H55B···C45Bv | 3.0600 |
C5A···H42A | 2.9200 | H56A···C4A | 2.9900 |
C5B···H42B | 2.9700 | H56A···C41A | 2.9800 |
C21B···H1Aii | 3.01 (3) | H56A···C42A | 3.0100 |
C21C···H1Aii | 2.86 (3) | H56A···H44Ax | 2.5900 |
C23A···H24Ci | 3.0500 | H56B···C4B | 3.0700 |
C24B···H23Ai | 3.1000 | H56B···C24Bviii | 3.0700 |
C24B···H56Bvi | 3.0700 | H56B···H24Bviii | 2.4300 |
| | | |
C2B—N1B—C5B | 108.06 (17) | C46B—C45B—H45B | 120.00 |
C2B—N3B—C4B | 105.61 (16) | C44B—C45B—H45B | 120.00 |
C2B—N1B—H1B | 127.4 (16) | C45B—C46B—H46B | 119.00 |
C5B—N1B—H1B | 124.4 (16) | C41B—C46B—H46B | 120.00 |
C2A—N1A—C5A | 108.26 (17) | C51B—C52B—H52B | 120.00 |
C2A—N3A—C4A | 105.74 (17) | C53B—C52B—H52B | 120.00 |
C2A—N1A—H1A | 126.0 (16) | C52B—C53B—H53B | 119.00 |
C5A—N1A—H1A | 125.3 (16) | C54B—C53B—H53B | 120.00 |
N3B—C2B—C21B | 128.56 (18) | C55B—C54B—H54B | 120.00 |
N3B—C2B—C21C | 107.8 (4) | C53B—C54B—H54B | 120.00 |
N1B—C2B—N3B | 111.21 (18) | C56B—C55B—H55B | 120.00 |
N1B—C2B—C21B | 119.92 (18) | C54B—C55B—H55B | 120.00 |
N1B—C2B—C21C | 139.4 (4) | C51B—C56B—H56B | 120.00 |
N3B—C4B—C5B | 109.53 (17) | C55B—C56B—H56B | 120.00 |
C5B—C4B—C41B | 130.55 (18) | N1A—C2A—N3A | 110.94 (18) |
N3B—C4B—C41B | 119.89 (17) | N1A—C2A—C21A | 121.17 (18) |
C4B—C5B—C51B | 133.08 (19) | N3A—C2A—C21A | 127.84 (18) |
N1B—C5B—C51B | 121.29 (18) | N3A—C4A—C5A | 109.71 (18) |
N1B—C5B—C4B | 105.60 (17) | C5A—C4A—C41A | 129.35 (18) |
C2B—C21B—C26B | 118.50 (18) | N3A—C4A—C41A | 120.91 (17) |
C22B—C21B—C26B | 120.00 (16) | C4A—C5A—C51A | 133.3 (2) |
C2B—C21B—C22B | 121.50 (17) | N1A—C5A—C51A | 121.29 (18) |
C2B—C21C—C26C | 123.4 (7) | N1A—C5A—C4A | 105.32 (17) |
C22C—C21C—C26C | 120.0 (9) | C2A—C21A—C22A | 124.0 (2) |
C2B—C21C—C22C | 116.6 (8) | C2A—C21A—C26A | 118.8 (2) |
Cl1B—C22B—C23B | 117.67 (15) | C22A—C21A—C26A | 117.3 (2) |
Cl1B—C22B—C21B | 122.32 (14) | Cl1A—C22A—C21A | 121.91 (19) |
C21B—C22B—C23B | 120.01 (17) | C21A—C22A—C23A | 120.6 (3) |
Cl1C—C22C—C23C | 118.2 (9) | Cl1A—C22A—C23A | 117.5 (2) |
C21C—C22C—C23C | 120.0 (10) | C22A—C23A—C24A | 120.4 (3) |
Cl1C—C22C—C21C | 121.7 (9) | C23A—C24A—C25A | 120.3 (3) |
C22B—C23B—C24B | 119.98 (19) | C24A—C25A—C26A | 119.9 (3) |
C22C—C23C—C24C | 120.0 (9) | C21A—C26A—C25A | 121.6 (3) |
C23B—C24B—C25B | 120.01 (17) | C4A—C41A—C42A | 121.6 (2) |
C23C—C24C—C25C | 120.0 (10) | C42A—C41A—C46A | 117.9 (2) |
C24B—C25B—C26B | 120.00 (19) | C4A—C41A—C46A | 120.5 (2) |
C24C—C25C—C26C | 120.0 (10) | C41A—C42A—C43A | 120.8 (3) |
C21B—C26B—C25B | 120.0 (2) | C42A—C43A—C44A | 120.5 (3) |
C21C—C26C—C25C | 120.0 (9) | C43A—C44A—C45A | 119.7 (3) |
C4B—C41B—C42B | 122.04 (19) | C44A—C45A—C46A | 120.3 (3) |
C4B—C41B—C46B | 120.10 (19) | C41A—C46A—C45A | 120.7 (2) |
C42B—C41B—C46B | 117.8 (2) | C5A—C51A—C52A | 121.0 (2) |
C41B—C42B—C43B | 120.8 (2) | C52A—C51A—C56A | 118.5 (2) |
C42B—C43B—C44B | 120.4 (2) | C5A—C51A—C56A | 120.5 (2) |
C43B—C44B—C45B | 119.6 (2) | C51A—C52A—C53A | 120.3 (3) |
C44B—C45B—C46B | 120.4 (2) | C52A—C53A—C54A | 120.7 (3) |
C41B—C46B—C45B | 121.0 (2) | C53A—C54A—C55A | 119.9 (3) |
C52B—C51B—C56B | 118.6 (2) | C54A—C55A—C56A | 119.7 (3) |
C5B—C51B—C56B | 120.5 (2) | C51A—C56A—C55A | 120.8 (3) |
C5B—C51B—C52B | 120.8 (2) | C22A—C23A—H23A | 120.00 |
C51B—C52B—C53B | 119.9 (3) | C24A—C23A—H23A | 120.00 |
C52B—C53B—C54B | 121.0 (3) | C23A—C24A—H24A | 120.00 |
C53B—C54B—C55B | 119.4 (3) | C25A—C24A—H24A | 120.00 |
C54B—C55B—C56B | 120.9 (3) | C24A—C25A—H25A | 120.00 |
C51B—C56B—C55B | 120.3 (3) | C26A—C25A—H25A | 120.00 |
C24B—C23B—H23B | 120.00 | C21A—C26A—H26A | 119.00 |
C22B—C23B—H23B | 120.00 | C25A—C26A—H26A | 119.00 |
C24C—C23C—H23C | 120.00 | C41A—C42A—H42A | 120.00 |
C22C—C23C—H23C | 120.00 | C43A—C42A—H42A | 120.00 |
C23B—C24B—H24B | 120.00 | C42A—C43A—H43A | 120.00 |
C25B—C24B—H24B | 120.00 | C44A—C43A—H43A | 120.00 |
C23C—C24C—H24C | 120.00 | C43A—C44A—H44A | 120.00 |
C25C—C24C—H24C | 120.00 | C45A—C44A—H44A | 120.00 |
C24B—C25B—H25B | 120.00 | C44A—C45A—H45A | 120.00 |
C26B—C25B—H25B | 120.00 | C46A—C45A—H45A | 120.00 |
C26C—C25C—H25C | 120.00 | C41A—C46A—H46A | 120.00 |
C24C—C25C—H25C | 120.00 | C45A—C46A—H46A | 120.00 |
C21B—C26B—H26B | 120.00 | C51A—C52A—H52A | 120.00 |
C25B—C26B—H26B | 120.00 | C53A—C52A—H52A | 120.00 |
C25C—C26C—H26C | 120.00 | C52A—C53A—H53A | 120.00 |
C21C—C26C—H26C | 120.00 | C54A—C53A—H53A | 120.00 |
C43B—C42B—H42B | 120.00 | C53A—C54A—H54A | 120.00 |
C41B—C42B—H42B | 120.00 | C55A—C54A—H54A | 120.00 |
C44B—C43B—H43B | 120.00 | C54A—C55A—H55A | 120.00 |
C42B—C43B—H43B | 120.00 | C56A—C55A—H55A | 120.00 |
C43B—C44B—H44B | 120.00 | C51A—C56A—H56A | 120.00 |
C45B—C44B—H44B | 120.00 | C55A—C56A—H56A | 120.00 |
| | | |
C5B—N1B—C2B—N3B | 0.9 (2) | C56B—C51B—C52B—C53B | −0.2 (4) |
C5B—N1B—C2B—C21B | 174.99 (19) | C5B—C51B—C56B—C55B | 177.9 (3) |
C2B—N1B—C5B—C4B | −1.0 (2) | C52B—C51B—C56B—C55B | 0.3 (4) |
C2B—N1B—C5B—C51B | 177.23 (19) | C5B—C51B—C52B—C53B | −177.8 (2) |
C4B—N3B—C2B—N1B | −0.4 (2) | C51B—C52B—C53B—C54B | 0.3 (5) |
C4B—N3B—C2B—C21B | −173.8 (2) | C52B—C53B—C54B—C55B | −0.5 (6) |
C2B—N3B—C4B—C5B | −0.3 (2) | C53B—C54B—C55B—C56B | 0.6 (6) |
C2B—N3B—C4B—C41B | 177.60 (18) | C54B—C55B—C56B—C51B | −0.5 (6) |
C2A—N1A—C5A—C51A | −175.95 (19) | N1A—C2A—C21A—C22A | −146.0 (2) |
C2A—N1A—C5A—C4A | 1.6 (2) | N1A—C2A—C21A—C26A | 31.8 (3) |
C5A—N1A—C2A—N3A | −1.5 (2) | N3A—C2A—C21A—C22A | 36.8 (3) |
C5A—N1A—C2A—C21A | −179.21 (19) | N3A—C2A—C21A—C26A | −145.5 (2) |
C4A—N3A—C2A—N1A | 0.8 (2) | N3A—C4A—C5A—N1A | −1.1 (2) |
C4A—N3A—C2A—C21A | 178.3 (2) | N3A—C4A—C5A—C51A | 176.0 (2) |
C2A—N3A—C4A—C5A | 0.2 (2) | C41A—C4A—C5A—N1A | 176.9 (2) |
C2A—N3A—C4A—C41A | −177.95 (19) | C41A—C4A—C5A—C51A | −6.1 (4) |
N1B—C2B—C21B—C22B | 141.8 (2) | N3A—C4A—C41A—C42A | 142.9 (2) |
N1B—C2B—C21B—C26B | −38.8 (3) | N3A—C4A—C41A—C46A | −36.5 (3) |
N3B—C2B—C21B—C22B | −45.3 (3) | C5A—C4A—C41A—C42A | −34.9 (4) |
N3B—C2B—C21B—C26B | 134.2 (2) | C5A—C4A—C41A—C46A | 145.7 (2) |
N3B—C4B—C5B—C51B | −177.1 (2) | N1A—C5A—C51A—C52A | −41.5 (3) |
C41B—C4B—C5B—N1B | −176.8 (2) | N1A—C5A—C51A—C56A | 135.7 (2) |
C41B—C4B—C5B—C51B | 5.3 (4) | C4A—C5A—C51A—C52A | 141.8 (3) |
N3B—C4B—C41B—C42B | −139.7 (2) | C4A—C5A—C51A—C56A | −41.0 (4) |
N3B—C4B—C41B—C46B | 38.5 (3) | C2A—C21A—C22A—Cl1A | −0.8 (3) |
C5B—C4B—C41B—C42B | 37.7 (3) | C2A—C21A—C22A—C23A | 177.8 (2) |
C5B—C4B—C41B—C46B | −144.1 (2) | C26A—C21A—C22A—Cl1A | −178.6 (2) |
N3B—C4B—C5B—N1B | 0.8 (2) | C26A—C21A—C22A—C23A | 0.0 (4) |
C4B—C5B—C51B—C52B | −133.0 (3) | C2A—C21A—C26A—C25A | −176.8 (2) |
N1B—C5B—C51B—C52B | 49.4 (3) | C22A—C21A—C26A—C25A | 1.2 (4) |
N1B—C5B—C51B—C56B | −128.2 (3) | Cl1A—C22A—C23A—C24A | 177.4 (3) |
C4B—C5B—C51B—C56B | 49.5 (4) | C21A—C22A—C23A—C24A | −1.3 (5) |
C2B—C21B—C26B—C25B | −179.5 (2) | C22A—C23A—C24A—C25A | 1.4 (5) |
C2B—C21B—C22B—Cl1B | −0.5 (3) | C23A—C24A—C25A—C26A | −0.2 (5) |
C2B—C21B—C22B—C23B | 179.4 (2) | C24A—C25A—C26A—C21A | −1.1 (5) |
C26B—C21B—C22B—Cl1B | −179.97 (18) | C4A—C41A—C42A—C43A | 178.7 (2) |
C22B—C21B—C26B—C25B | −0.1 (3) | C46A—C41A—C42A—C43A | −2.0 (4) |
C26B—C21B—C22B—C23B | 0.0 (3) | C4A—C41A—C46A—C45A | −179.1 (2) |
C21B—C22B—C23B—C24B | 0.0 (3) | C42A—C41A—C46A—C45A | 1.6 (4) |
Cl1B—C22B—C23B—C24B | −180.00 (19) | C41A—C42A—C43A—C44A | 1.3 (4) |
C22B—C23B—C24B—C25B | 0.0 (4) | C42A—C43A—C44A—C45A | −0.2 (5) |
C23B—C24B—C25B—C26B | 0.0 (4) | C43A—C44A—C45A—C46A | −0.2 (4) |
C24B—C25B—C26B—C21B | 0.1 (4) | C44A—C45A—C46A—C41A | −0.5 (4) |
C4B—C41B—C42B—C43B | 178.4 (2) | C5A—C51A—C52A—C53A | 175.5 (2) |
C46B—C41B—C42B—C43B | 0.2 (4) | C56A—C51A—C52A—C53A | −1.8 (4) |
C4B—C41B—C46B—C45B | −179.2 (2) | C5A—C51A—C56A—C55A | −176.2 (2) |
C42B—C41B—C46B—C45B | −1.0 (4) | C52A—C51A—C56A—C55A | 1.1 (4) |
C41B—C42B—C43B—C44B | 0.7 (4) | C51A—C52A—C53A—C54A | 1.2 (4) |
C42B—C43B—C44B—C45B | −0.7 (4) | C52A—C53A—C54A—C55A | 0.0 (5) |
C43B—C44B—C45B—C46B | 0.0 (4) | C53A—C54A—C55A—C56A | −0.7 (5) |
C44B—C45B—C46B—C41B | 0.9 (4) | C54A—C55A—C56A—C51A | 0.1 (4) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x−1, y, z; (iii) −x+1, −y+2, −z+1; (iv) −x, −y+2, −z+1; (v) x+1, y, z; (vi) x, y−1, z; (vii) −x, −y+1, −z+1; (viii) x, y+1, z; (ix) −x+1, −y+2, −z; (x) −x+2, −y+1, −z; (xi) x−1, y+1, z; (xii) x+1, y−1, z; (xiii) −x+3, −y+2, −z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N1A—H1A···N3Bv | 0.84 (3) | 2.14 (3) | 2.961 (2) | 170 (2) |
N1B—H1B···N3A | 0.85 (3) | 2.07 (3) | 2.895 (3) | 163 (2) |
Symmetry code: (v) x+1, y, z. |
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