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In the crystal structure of the title compound,
N-benzyl-
N-methylprop-2-yn-1-aminium chloride, C
11H
14N
+·Cl
−, the asymmetric unit contains two independent enantiomeric cations related by a pseudo-center of symmetry. In both cations, the protonation occurs at the N atom, and the side chains are roughly perpendicular to the benzene rings. In addition to the conventional N—H
Cl hydrogen bonds, there are several weak hydrogen bonds of the type C—H
Cl. The cations are arranged head-to-head and tail-to-tail, producing hydrophilic and hydrophobic areas
Supporting information
CCDC reference: 274576
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.016 Å
- R factor = 0.072
- wR factor = 0.206
- Data-to-parameter ratio = 8.0
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 64.99 Deg.
| Author Response: ...'see _exptl_special_details'
|
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
| Author Response: ...inapplicable
|
Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 16
Alert level C
REFNR01_ALERT_3_C Ratio of reflections to parameters is < 8 for a
non-centrosymmetric structure, where ZMAX < 18
sine(theta)/lambda 0.5878
Proportion of unique data used 1.0000
Ratio reflections to parameters 7.9585
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.410
From the CIF: _refine_ls_abs_structure_Flack_su 0.100
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5878
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6]..... 64.99 Deg.
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.41
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.96
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 10
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C11 H14 N
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
Cl
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 4
Cl
Alert level G
REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may
be needed to determine absolute structure
From the CIF: _diffrn_reflns_theta_max 64.99
From the CIF: _reflns_number_total 1918
Count of symmetry unique reflns 1918
Completeness (_total/calc) 100.00%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present yes
2 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
10 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
1 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
6 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: Picker Operating Manual (Picker, 1967); cell refinement: Picker; data reduction: DATRDN (Stewart, 1976); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
N-benzyl-
N-methylprop-2-yn-1-aminium chloride
top
Crystal data top
C11H14N+·Cl− | F(000) = 416 |
Mr = 195.68 | Dx = 1.170 Mg m−3 |
Monoclinic, P21 | Cu Kα radiation, λ = 1.54178 Å |
a = 5.739 (2) Å | Cell parameters from 32 reflections |
b = 33.684 (5) Å | θ = 19–43° |
c = 6.003 (2) Å | µ = 2.67 mm−1 |
β = 106.79 (4)° | T = 294 K |
V = 1111.0 (6) Å3 | Needle, colorless |
Z = 4 | 0.28 × 0.09 × 0.05 mm |
Data collection top
Picker FACS-1 four-circle diffractometer | 1651 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.034 |
Ni filtered radiation monochromator | θmax = 65.0°, θmin = 2.6° |
ω/2θ scans | h = −6→6 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→39 |
Tmin = 0.747, Tmax = 0.870 | l = 0→7 |
2105 measured reflections | 3 standard reflections every 100 reflections |
1918 independent reflections | intensity decay: 2.7% |
Refinement top
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)] = 0.072 | H-atom parameters constrained |
wR(F2) = 0.206 | w = 1/[σ2(Fo2) + (0.1459P)2 + 0.5682P] where P = (Fo2 + 2Fc2)/3 |
S = 1.52 | (Δ/σ)max < 0.001 |
1918 reflections | Δρmax = 0.73 e Å−3 |
241 parameters | Δρmin = −0.49 e Å−3 |
1 restraint | Absolute structure: Flack (1983), 0 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.41 (10) |
Special details top
Experimental. PICKER FACS-1 mechanical limit does not allow for data collection above θ =
65° |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C1A | 1.2239 (13) | 0.3584 (3) | 0.4477 (14) | 0.0552 (18) | |
C2A | 1.3257 (19) | 0.3715 (3) | 0.6749 (17) | 0.072 (2) | |
H2A | 1.4783 | 0.3624 | 0.7611 | 0.089 (7)* | |
C3A | 1.199 (2) | 0.3980 (3) | 0.7717 (19) | 0.086 (3) | |
H3A | 1.2685 | 0.4071 | 0.9226 | 0.089 (7)* | |
C4A | 0.974 (3) | 0.4110 (3) | 0.650 (3) | 0.093 (3) | |
H4A | 0.8879 | 0.4282 | 0.7190 | 0.089 (7)* | |
C5A | 0.874 (2) | 0.3987 (4) | 0.425 (2) | 0.086 (3) | |
H5A | 0.7213 | 0.4080 | 0.3414 | 0.089 (7)* | |
C6A | 0.9983 (17) | 0.3724 (3) | 0.320 (2) | 0.071 (2) | |
H6A | 0.9303 | 0.3644 | 0.1666 | 0.089 (7)* | |
C7A | 1.3670 (15) | 0.3290 (3) | 0.3478 (16) | 0.0584 (19) | |
H7A1 | 1.3818 | 0.3393 | 0.2018 | 0.089 (7)* | |
H7A2 | 1.5297 | 0.3267 | 0.4540 | 0.089 (7)* | |
N8A | 1.2565 (10) | 0.2890 (2) | 0.3066 (10) | 0.0489 (14) | |
H8A | 1.1140 | 0.2914 | 0.1912 | 0.089 (7)* | |
C9A | 1.4155 (17) | 0.2621 (3) | 0.2196 (17) | 0.068 (2) | |
H9A1 | 1.4553 | 0.2744 | 0.0910 | 0.079 (11)* | |
H9A2 | 1.3319 | 0.2376 | 0.1696 | 0.079 (11)* | |
H9A3 | 1.5623 | 0.2570 | 0.3420 | 0.079 (11)* | |
C10A | 1.1967 (16) | 0.2717 (3) | 0.5139 (14) | 0.0534 (19) | |
H10A | 1.3452 | 0.2692 | 0.6411 | 0.089 (7)* | |
H10B | 1.0892 | 0.2897 | 0.5630 | 0.089 (7)* | |
C11A | 1.0840 (15) | 0.2340 (3) | 0.4678 (15) | 0.0569 (19) | |
C12A | 0.9898 (17) | 0.2021 (3) | 0.4347 (17) | 0.066 (2) | |
H12A | 0.9164 | 0.1773 | 0.4091 | 0.089 (7)* | |
C1B | 0.4260 (15) | 0.0364 (3) | 0.8367 (15) | 0.0583 (19) | |
C2B | 0.3384 (18) | 0.0230 (3) | 0.6085 (16) | 0.071 (2) | |
H2B | 0.1882 | 0.0320 | 0.5168 | 0.089 (7)* | |
C3B | 0.466 (3) | −0.0031 (4) | 0.516 (2) | 0.092 (3) | |
H3B | 0.4056 | −0.0111 | 0.3612 | 0.089 (7)* | |
C4B | 0.684 (3) | −0.0174 (4) | 0.651 (3) | 0.098 (4) | |
H4B | 0.7674 | −0.0360 | 0.5892 | 0.089 (7)* | |
C5B | 0.781 (2) | −0.0048 (4) | 0.877 (3) | 0.097 (4) | |
H5B | 0.9321 | −0.0139 | 0.9663 | 0.089 (7)* | |
C6B | 0.6490 (18) | 0.0219 (3) | 0.967 (2) | 0.078 (3) | |
H6B | 0.7120 | 0.0302 | 1.1206 | 0.089 (7)* | |
C7B | 0.2834 (15) | 0.0661 (3) | 0.9339 (15) | 0.059 (2) | |
H7B1 | 0.1213 | 0.0685 | 0.8266 | 0.089 (7)* | |
H7B2 | 0.2668 | 0.0560 | 1.0797 | 0.089 (7)* | |
N8B | 0.3952 (10) | 0.1063 (2) | 0.9752 (10) | 0.0498 (14) | |
H8B | 0.5370 | 0.1040 | 1.0916 | 0.089 (7)* | |
C9B | 0.2331 (18) | 0.1339 (3) | 1.0587 (18) | 0.070 (3) | |
H9B1 | 0.0867 | 0.1387 | 0.9351 | 0.079 (11)* | |
H9B2 | 0.3162 | 0.1586 | 1.1061 | 0.079 (11)* | |
H9B3 | 0.1926 | 0.1222 | 1.1884 | 0.079 (11)* | |
C10B | 0.4570 (15) | 0.1217 (3) | 0.7645 (14) | 0.057 (2) | |
H10C | 0.5687 | 0.1036 | 0.7227 | 0.089 (7)* | |
H10D | 0.3102 | 0.1232 | 0.6345 | 0.089 (7)* | |
C11B | 0.5694 (14) | 0.1615 (3) | 0.8106 (13) | 0.0537 (18) | |
C12B | 0.6659 (19) | 0.1933 (4) | 0.8440 (17) | 0.064 (2) | |
H12B | 0.7409 | 0.2180 | 0.8700 | 0.089 (7)* | |
Cl1A | 0.8221 (3) | 0.29581 (8) | −0.1251 (3) | 0.0584 (6) | |
Cl2B | 0.8292 (3) | 0.10017 (8) | 1.4032 (3) | 0.0587 (6) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C1A | 0.050 (4) | 0.052 (4) | 0.067 (5) | −0.005 (3) | 0.022 (4) | 0.004 (4) |
C2A | 0.085 (6) | 0.070 (6) | 0.064 (5) | −0.002 (5) | 0.029 (5) | 0.001 (4) |
C3A | 0.113 (9) | 0.078 (7) | 0.071 (6) | 0.012 (6) | 0.035 (6) | 0.000 (5) |
C4A | 0.113 (9) | 0.055 (6) | 0.129 (10) | −0.005 (6) | 0.063 (8) | −0.015 (6) |
C5A | 0.067 (5) | 0.087 (8) | 0.106 (8) | 0.001 (6) | 0.025 (6) | −0.016 (6) |
C6A | 0.060 (5) | 0.059 (5) | 0.089 (6) | 0.001 (4) | 0.016 (5) | −0.008 (5) |
C7A | 0.052 (4) | 0.061 (5) | 0.069 (5) | −0.004 (4) | 0.028 (4) | 0.006 (4) |
N8A | 0.044 (3) | 0.062 (4) | 0.048 (3) | 0.002 (3) | 0.025 (2) | 0.001 (3) |
C9A | 0.056 (5) | 0.087 (7) | 0.069 (5) | 0.006 (5) | 0.032 (4) | −0.008 (5) |
C10A | 0.062 (5) | 0.057 (5) | 0.049 (4) | 0.006 (4) | 0.029 (4) | 0.006 (3) |
C11A | 0.053 (4) | 0.057 (5) | 0.068 (5) | 0.002 (4) | 0.028 (4) | 0.006 (4) |
C12A | 0.065 (5) | 0.058 (5) | 0.085 (6) | 0.001 (4) | 0.034 (5) | 0.004 (4) |
C1B | 0.062 (5) | 0.061 (5) | 0.056 (4) | −0.001 (4) | 0.024 (4) | 0.006 (4) |
C2B | 0.081 (6) | 0.072 (6) | 0.061 (5) | −0.008 (5) | 0.019 (4) | 0.001 (4) |
C3B | 0.119 (10) | 0.068 (7) | 0.091 (8) | −0.002 (7) | 0.036 (7) | −0.014 (6) |
C4B | 0.119 (10) | 0.059 (6) | 0.133 (11) | −0.002 (6) | 0.062 (9) | −0.019 (7) |
C5B | 0.071 (6) | 0.059 (7) | 0.154 (13) | 0.019 (5) | 0.023 (7) | 0.004 (7) |
C6B | 0.068 (6) | 0.081 (7) | 0.078 (6) | −0.002 (5) | 0.012 (5) | 0.010 (5) |
C7B | 0.057 (4) | 0.071 (6) | 0.055 (4) | −0.007 (4) | 0.025 (4) | 0.005 (4) |
N8B | 0.042 (3) | 0.067 (4) | 0.046 (3) | 0.003 (3) | 0.020 (2) | 0.004 (3) |
C9B | 0.071 (6) | 0.078 (7) | 0.078 (6) | 0.009 (5) | 0.049 (5) | 0.000 (5) |
C10B | 0.046 (4) | 0.081 (6) | 0.052 (4) | −0.018 (4) | 0.024 (3) | −0.014 (4) |
C11B | 0.049 (4) | 0.069 (5) | 0.047 (4) | 0.003 (4) | 0.020 (3) | 0.005 (4) |
C12B | 0.066 (5) | 0.066 (6) | 0.065 (5) | 0.005 (4) | 0.025 (4) | 0.006 (4) |
Cl1A | 0.0487 (11) | 0.0739 (14) | 0.0516 (9) | −0.0019 (9) | 0.0130 (7) | 0.0007 (9) |
Cl2B | 0.0509 (11) | 0.0754 (14) | 0.0496 (9) | −0.0023 (9) | 0.0141 (7) | 0.0012 (9) |
Geometric parameters (Å, º) top
C1A—C2A | 1.391 (12) | C1B—C6B | 1.383 (13) |
C1A—C6A | 1.384 (12) | C1B—C2B | 1.392 (12) |
C1A—C7A | 1.516 (12) | C1B—C7B | 1.511 (13) |
C2A—C3A | 1.383 (14) | C2B—C3B | 1.362 (16) |
C2A—H2A | 0.9300 | C2B—H2B | 0.9300 |
C3A—C4A | 1.360 (17) | C3B—C4B | 1.365 (19) |
C3A—H3A | 0.9300 | C3B—H3B | 0.9300 |
C4A—C5A | 1.368 (17) | C4B—C5B | 1.377 (19) |
C4A—H4A | 0.9300 | C4B—H4B | 0.9300 |
C5A—C6A | 1.398 (15) | C5B—C6B | 1.383 (17) |
C5A—H5A | 0.9300 | C5B—H5B | 0.9300 |
C6A—H6A | 0.9300 | C6B—H6B | 0.9300 |
C7A—N8A | 1.478 (11) | C7B—N8B | 1.487 (11) |
C7A—H7A1 | 0.9700 | C7B—H7B1 | 0.9700 |
C7A—H7A2 | 0.9700 | C7B—H7B2 | 0.9700 |
N8A—C9A | 1.484 (10) | N8B—C10B | 1.502 (9) |
N8A—C10A | 1.502 (9) | N8B—C9B | 1.502 (10) |
N8A—H8A | 0.9100 | N8B—H8B | 0.9100 |
C9A—H9A1 | 0.9600 | C9B—H9B1 | 0.9600 |
C9A—H9A2 | 0.9600 | C9B—H9B2 | 0.9600 |
C9A—H9A3 | 0.9600 | C9B—H9B3 | 0.9600 |
C10A—C11A | 1.414 (12) | C10B—C11B | 1.478 (13) |
C10A—H10A | 0.9700 | C10B—H10C | 0.9700 |
C10A—H10B | 0.9700 | C10B—H10D | 0.9700 |
C11A—C12A | 1.194 (13) | C11B—C12B | 1.196 (14) |
C12A—H12A | 0.9300 | C12B—H12B | 0.9300 |
| | | |
C2A—C1A—C6A | 119.7 (9) | C6B—C1B—C2B | 117.0 (10) |
C2A—C1A—C7A | 118.2 (8) | C6B—C1B—C7B | 122.1 (8) |
C6A—C1A—C7A | 122.1 (8) | C2B—C1B—C7B | 120.9 (8) |
C1A—C2A—C3A | 119.6 (10) | C3B—C2B—C1B | 122.0 (10) |
C1A—C2A—H2A | 120.2 | C3B—C2B—H2B | 119.0 |
C3A—C2A—H2A | 120.2 | C1B—C2B—H2B | 119.0 |
C4A—C3A—C2A | 121.1 (11) | C2B—C3B—C4B | 119.4 (12) |
C4A—C3A—H3A | 119.5 | C2B—C3B—H3B | 120.3 |
C2A—C3A—H3A | 119.5 | C4B—C3B—H3B | 120.3 |
C3A—C4A—C5A | 119.6 (11) | C3B—C4B—C5B | 121.3 (12) |
C3A—C4A—H4A | 120.2 | C3B—C4B—H4B | 119.4 |
C5A—C4A—H4A | 120.2 | C5B—C4B—H4B | 119.4 |
C6A—C5A—C4A | 121.1 (12) | C6B—C5B—C4B | 118.3 (12) |
C6A—C5A—H5A | 119.5 | C6B—C5B—H5B | 120.8 |
C4A—C5A—H5A | 119.5 | C4B—C5B—H5B | 120.8 |
C5A—C6A—C1A | 118.9 (10) | C5B—C6B—C1B | 122.0 (11) |
C5A—C6A—H6A | 120.5 | C5B—C6B—H6B | 119.0 |
C1A—C6A—H6A | 120.5 | C1B—C6B—H6B | 119.0 |
N8A—C7A—C1A | 113.9 (6) | N8B—C7B—C1B | 114.3 (6) |
N8A—C7A—H7A1 | 108.8 | N8B—C7B—H7B1 | 108.7 |
C1A—C7A—H7A1 | 108.8 | C1B—C7B—H7B1 | 108.7 |
N8A—C7A—H7A2 | 108.8 | N8B—C7B—H7B2 | 108.7 |
C1A—C7A—H7A2 | 108.8 | C1B—C7B—H7B2 | 108.7 |
H7A1—C7A—H7A2 | 107.7 | H7B1—C7B—H7B2 | 107.6 |
C7A—N8A—C9A | 109.7 (6) | C7B—N8B—C10B | 111.7 (6) |
C7A—N8A—C10A | 113.9 (7) | C7B—N8B—C9B | 110.0 (6) |
C9A—N8A—C10A | 111.4 (7) | C10B—N8B—C9B | 112.7 (7) |
C7A—N8A—H8A | 107.2 | C7B—N8B—H8B | 107.4 |
C9A—N8A—H8A | 107.2 | C10B—N8B—H8B | 107.4 |
C10A—N8A—H8A | 107.2 | C9B—N8B—H8B | 107.4 |
N8A—C9A—H9A1 | 109.5 | N8B—C9B—H9B1 | 109.5 |
N8A—C9A—H9A2 | 109.5 | N8B—C9B—H9B2 | 109.5 |
H9A1—C9A—H9A2 | 109.5 | H9B1—C9B—H9B2 | 109.5 |
N8A—C9A—H9A3 | 109.5 | N8B—C9B—H9B3 | 109.5 |
H9A1—C9A—H9A3 | 109.5 | H9B1—C9B—H9B3 | 109.5 |
H9A2—C9A—H9A3 | 109.5 | H9B2—C9B—H9B3 | 109.5 |
C11A—C10A—N8A | 112.8 (7) | C11B—C10B—N8B | 110.7 (7) |
C11A—C10A—H10A | 109.0 | C11B—C10B—H10C | 109.5 |
N8A—C10A—H10A | 109.0 | N8B—C10B—H10C | 109.5 |
C11A—C10A—H10B | 109.0 | C11B—C10B—H10D | 109.5 |
N8A—C10A—H10B | 109.0 | N8B—C10B—H10D | 109.5 |
H10A—C10A—H10B | 107.8 | H10C—C10B—H10D | 108.1 |
C12A—C11A—C10A | 178.3 (10) | C12B—C11B—C10B | 177.8 (9) |
C11A—C12A—H12A | 180.0 | C11B—C12B—H12B | 180.0 |
| | | |
C6A—C1A—C2A—C3A | 0.8 (14) | C6B—C1B—C2B—C3B | −0.6 (14) |
C7A—C1A—C2A—C3A | −179.4 (8) | C7B—C1B—C2B—C3B | 178.5 (9) |
C1A—C2A—C3A—C4A | 1.2 (15) | C1B—C2B—C3B—C4B | 1.8 (17) |
C2A—C3A—C4A—C5A | −2.2 (17) | C2B—C3B—C4B—C5B | −3 (2) |
C3A—C4A—C5A—C6A | 1.1 (18) | C3B—C4B—C5B—C6B | 2 (2) |
C4A—C5A—C6A—C1A | 0.9 (17) | C4B—C5B—C6B—C1B | −1.1 (18) |
C2A—C1A—C6A—C5A | −1.8 (14) | C2B—C1B—C6B—C5B | 0.3 (15) |
C7A—C1A—C6A—C5A | 178.4 (9) | C7B—C1B—C6B—C5B | −178.8 (10) |
C2A—C1A—C7A—N8A | 111.8 (9) | C6B—C1B—C7B—N8B | 69.2 (11) |
C6A—C1A—C7A—N8A | −68.4 (11) | C2B—C1B—C7B—N8B | −109.8 (9) |
C1A—C7A—N8A—C9A | −177.4 (7) | C1B—C7B—N8B—C10B | 50.9 (9) |
C1A—C7A—N8A—C10A | −51.7 (9) | C1B—C7B—N8B—C9B | 176.9 (7) |
C7A—N8A—C10A—C11A | 178.1 (7) | C7B—N8B—C10B—C11B | −179.5 (6) |
C9A—N8A—C10A—C11A | −57.2 (9) | C9B—N8B—C10B—C11B | 56.0 (9) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N8A—H8A···Cl1A | 0.91 | 2.14 | 3.042 (7) | 169 |
N8B—H8B···Cl2B | 0.91 | 2.13 | 3.025 (6) | 170 |
C10A—H10B···Cl1Ai | 0.97 | 2.75 | 3.559 (8) | 142 |
C10B—H10C···Cl2Bii | 0.97 | 2.75 | 3.531 (8) | 138 |
C10B—H10D···Cl2Biii | 0.97 | 2.82 | 3.701 (8) | 152 |
C12A—H12A···Cl2Bii | 0.93 | 2.64 | 3.546 (11) | 164 |
C12B—H12B···Cl1Ai | 0.93 | 2.66 | 3.559 (13) | 163 |
C7A—H7A2···Cl1Aiv | 0.97 | 2.80 | 3.648 (9) | 147 |
C7B—H7B1···Cl2Biii | 0.97 | 2.82 | 3.669 (10) | 147 |
Symmetry codes: (i) x, y, z+1; (ii) x, y, z−1; (iii) x−1, y, z−1; (iv) x+1, y, z+1. |
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