Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100014189/qa0430sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108270100014189/qa0430Isup2.hkl |
CCDC reference: 153958
Data collection: DENZO (Otwinowski & Minor, 1997 and COLLECT (Hooft, 1998); cell refinement: DENZO and COLLECT; data reduction: DENZO and COLLECT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97.
C11H9N3O2 | Dx = 1.462 Mg m−3 |
Mr = 215.21 | Melting point: 387 - 388 K K |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.9036 (2) Å | Cell parameters from 9171 reflections |
b = 19.9452 (4) Å | θ = 2.9–27.5° |
c = 13.6660 (3) Å | µ = 0.11 mm−1 |
β = 133.561 (1)° | T = 150 K |
V = 1956.12 (7) Å3 | Block, yellow |
Z = 8 | 0.30 × 0.20 × 0.20 mm |
F(000) = 896 |
Enraf Nonius KappaCCD area detector diffractometer | 4333 independent reflections |
Radiation source: Enraf Nonius FR591 rotating anode | 3232 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.044 |
Detector resolution: 9.091 pixels mm-1 | θmax = 27.5°, θmin = 3.0° |
φ and ω scans | h = −12→12 |
Absorption correction: multi-scan SORTAV (Blessing, 1995) | k = −25→22 |
Tmin = 0.969, Tmax = 0.979 | l = −17→16 |
18006 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)] = 0.044 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.120 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.04 | w = 1/[σ2(Fo2) + (0.0691P)2 + 0.1181P] where P = (Fo2 + 2Fc2)/3 |
4333 reflections | (Δ/σ)max = 0.001 |
297 parameters | Δρmax = 0.26 e Å−3 |
0 restraints | Δρmin = −0.27 e Å−3 |
Experimental. PLEASE NOTE cell_measurement_ fields are not relevant to area detector data, the entire data set is used to refine the cell, which is indexed from all observed reflections in a 10 degree phi range. |
Geometry. Mean plane data ex SHELXL97 ########################### Least-squares planes (x,y,z in crystal coordinates) and deviations from them (* indicates atom used to define plane) - 6.0603 (0.0046) x + 0.7416 (0.0124) y + 13.5866 (0.0009) z = 0.2500 (0.0030) * -0.0019 (0.0010) N1A * -0.0013 (0.0010) C2A * 0.0003 (0.0010) C3A * 0.0035 (0.0010) C4A * -0.0069 (0.0010) C5A * 0.0063 (0.0011) C6A Rms deviation of fitted atoms = 0.0042 9.6979 (0.0010) x + 4.0082 (0.0100) y - 9.4896 (0.0053) z = 2.1318 (0.0012) Angle to previous plane (with approximate e.s.d.) = 52.19 (0.04) * -0.0086 (0.0009) C7A * 0.0016 (0.0009) C8A * 0.0058 (0.0009) C9A * -0.0062 (0.0010) C10A * -0.0008 (0.0010) C11A * 0.0082 (0.0009) C12A Rms deviation of fitted atoms = 0.0060 - 7.4134 (0.0036) x + 3.2245 (0.0121) y + 13.4178 (0.0017) z = 5.2551 (0.0086) Angle to previous plane (with approximate e.s.d.) = 44.12 (0.04) * -0.0115 (0.0010) N1B * -0.0048 (0.0010) C2B * 0.0194 (0.0010) C3B * -0.0185 (0.0009) C4B * 0.0033 (0.0010) C5B * 0.0121 (0.0010) C6B Rms deviation of fitted atoms = 0.0131 1.5586 (0.0064) x + 5.3431 (0.0119) y - 10.8950 (0.0053) z = 0.3226 (0.0072) Angle to previous plane (with approximate e.s.d.) = 46.71 (0.05) * -0.0052 (0.0010) C7B * 0.0029 (0.0010) C8B * 0.0014 (0.0011) C9B * -0.0033 (0.0011) C10B * 0.0008 (0.0011) C11B * 0.0034 (0.0011) C12B Rms deviation of fitted atoms = 0.0032 |
x | y | z | Uiso*/Ueq | ||
N1A | −0.27770 (15) | 0.26138 (5) | −0.11988 (14) | 0.0318 (3) | |
C2A | −0.13396 (18) | 0.30229 (7) | −0.05795 (15) | 0.0287 (3) | |
H2A | −0.1581 | 0.3491 | −0.0713 | 0.036* | |
C3A | 0.05052 (18) | 0.28132 (6) | 0.02560 (15) | 0.0246 (3) | |
N31A | 0.18796 (15) | 0.33360 (5) | 0.08462 (13) | 0.0280 (3) | |
O31A | 0.13772 (15) | 0.39193 (5) | 0.05191 (13) | 0.0491 (3) | |
O32A | 0.35416 (13) | 0.31784 (5) | 0.16729 (12) | 0.0377 (3) | |
C4A | 0.09858 (18) | 0.21252 (6) | 0.05103 (14) | 0.0241 (3) | |
C5A | −0.05793 (18) | 0.16999 (6) | −0.01723 (16) | 0.0276 (3) | |
H5A | −0.0406 | 0.1228 | −0.0081 | 0.034* | |
C6A | −0.23285 (19) | 0.19553 (6) | −0.09567 (16) | 0.0300 (3) | |
H6A | −0.3320 | 0.1645 | −0.1370 | 0.037* | |
N41A | 0.27452 (16) | 0.18850 (5) | 0.13343 (13) | 0.0271 (3) | |
H41A | 0.368 (3) | 0.2173 (9) | 0.183 (2) | 0.048 (5)* | |
C7A | 0.32538 (18) | 0.11938 (6) | 0.15920 (15) | 0.0250 (3) | |
C8A | 0.46514 (17) | 0.09882 (6) | 0.29228 (15) | 0.0277 (3) | |
H8A | 0.5221 | 0.1304 | 0.3633 | 0.035* | |
C9A | 0.52205 (19) | 0.03260 (6) | 0.32202 (16) | 0.0318 (3) | |
H9A | 0.6183 | 0.0188 | 0.4134 | 0.040* | |
C10A | 0.4393 (2) | −0.01360 (7) | 0.21916 (17) | 0.0338 (4) | |
H10A | 0.4770 | −0.0592 | 0.2397 | 0.042* | |
C11A | 0.3014 (2) | 0.00683 (6) | 0.08639 (17) | 0.0336 (3) | |
H11A | 0.2452 | −0.0249 | 0.0157 | 0.042* | |
C12A | 0.24441 (18) | 0.07330 (6) | 0.05522 (16) | 0.0296 (3) | |
H12A | 0.1509 | 0.0872 | −0.0363 | 0.037* | |
N1B | 0.74445 (15) | 0.75523 (5) | 0.62062 (14) | 0.0314 (3) | |
C2B | 0.60329 (19) | 0.79626 (6) | 0.53326 (16) | 0.0279 (3) | |
H2B | 0.6308 | 0.8423 | 0.5364 | 0.035* | |
C3B | 0.41683 (18) | 0.77663 (6) | 0.43677 (15) | 0.0248 (3) | |
N31B | 0.28238 (15) | 0.82911 (5) | 0.35577 (13) | 0.0284 (3) | |
O31B | 0.33667 (14) | 0.88592 (5) | 0.36233 (13) | 0.0423 (3) | |
O32B | 0.11555 (13) | 0.81565 (4) | 0.28263 (12) | 0.0386 (3) | |
C4B | 0.36574 (18) | 0.70840 (6) | 0.42211 (14) | 0.0246 (3) | |
C5B | 0.51869 (19) | 0.66589 (6) | 0.51846 (16) | 0.0283 (3) | |
H5B | 0.4978 | 0.6194 | 0.5187 | 0.035* | |
C6B | 0.69577 (19) | 0.69048 (7) | 0.61104 (16) | 0.0307 (3) | |
H6B | 0.7929 | 0.6597 | 0.6739 | 0.038* | |
N41B | 0.18844 (16) | 0.68528 (5) | 0.32711 (13) | 0.0262 (3) | |
H41B | 0.101 (2) | 0.7142 (8) | 0.2864 (19) | 0.036 (4)* | |
C7B | 0.13384 (18) | 0.61698 (6) | 0.29260 (15) | 0.0250 (3) | |
C8B | −0.02872 (17) | 0.59715 (6) | 0.25887 (15) | 0.0264 (3) | |
H8B | −0.0960 | 0.6284 | 0.2640 | 0.033* | |
C9B | −0.09257 (18) | 0.53186 (6) | 0.21786 (16) | 0.0305 (3) | |
H9B | −0.2033 | 0.5185 | 0.1952 | 0.038* | |
C10B | 0.00433 (19) | 0.48623 (7) | 0.20977 (16) | 0.0325 (3) | |
H10B | −0.0391 | 0.4414 | 0.1821 | 0.041* | |
C11B | 0.1648 (2) | 0.50607 (6) | 0.24207 (16) | 0.0334 (3) | |
H11B | 0.2310 | 0.4747 | 0.2361 | 0.042* | |
C12B | 0.23022 (19) | 0.57110 (6) | 0.28309 (16) | 0.0296 (3) | |
H12B | 0.3403 | 0.5843 | 0.3046 | 0.037* |
U11 | U22 | U33 | U12 | U13 | U23 | |
N1A | 0.0251 (6) | 0.0324 (6) | 0.0336 (8) | 0.0019 (4) | 0.0185 (6) | 0.0034 (5) |
C2A | 0.0275 (7) | 0.0268 (7) | 0.0299 (9) | 0.0041 (5) | 0.0190 (7) | 0.0030 (5) |
C3A | 0.0247 (7) | 0.0256 (7) | 0.0228 (8) | −0.0005 (5) | 0.0161 (6) | −0.0012 (5) |
N31A | 0.0266 (6) | 0.0255 (6) | 0.0263 (7) | 0.0010 (4) | 0.0161 (6) | −0.0008 (5) |
O31A | 0.0353 (6) | 0.0238 (5) | 0.0565 (9) | 0.0018 (4) | 0.0196 (6) | 0.0012 (5) |
O32A | 0.0219 (5) | 0.0314 (5) | 0.0411 (7) | −0.0005 (4) | 0.0146 (5) | −0.0008 (4) |
C4A | 0.0236 (6) | 0.0275 (7) | 0.0217 (8) | 0.0027 (5) | 0.0158 (6) | 0.0010 (5) |
C5A | 0.0255 (7) | 0.0269 (7) | 0.0299 (9) | 0.0007 (5) | 0.0189 (7) | 0.0018 (6) |
C6A | 0.0236 (7) | 0.0313 (7) | 0.0308 (9) | −0.0008 (5) | 0.0172 (7) | 0.0019 (6) |
N41A | 0.0211 (6) | 0.0246 (6) | 0.0288 (7) | 0.0005 (4) | 0.0146 (6) | −0.0013 (5) |
C7A | 0.0213 (6) | 0.0244 (6) | 0.0300 (9) | 0.0005 (5) | 0.0180 (6) | 0.0009 (5) |
C8A | 0.0237 (7) | 0.0317 (7) | 0.0272 (9) | −0.0015 (5) | 0.0173 (7) | −0.0019 (6) |
C9A | 0.0255 (7) | 0.0333 (7) | 0.0328 (9) | 0.0034 (5) | 0.0187 (7) | 0.0075 (6) |
C10A | 0.0298 (7) | 0.0246 (7) | 0.0449 (11) | 0.0020 (5) | 0.0249 (8) | 0.0035 (6) |
C11A | 0.0318 (7) | 0.0274 (7) | 0.0400 (10) | −0.0033 (5) | 0.0242 (7) | −0.0064 (6) |
C12A | 0.0254 (7) | 0.0316 (7) | 0.0272 (9) | 0.0008 (5) | 0.0164 (7) | −0.0005 (6) |
N1B | 0.0243 (6) | 0.0310 (6) | 0.0319 (8) | −0.0008 (4) | 0.0167 (6) | −0.0049 (5) |
C2B | 0.0252 (7) | 0.0276 (7) | 0.0312 (9) | −0.0025 (5) | 0.0195 (7) | −0.0044 (6) |
C3B | 0.0236 (7) | 0.0264 (7) | 0.0245 (8) | 0.0009 (5) | 0.0165 (6) | −0.0009 (5) |
N31B | 0.0249 (6) | 0.0267 (6) | 0.0312 (8) | −0.0010 (4) | 0.0184 (6) | −0.0015 (5) |
O31B | 0.0335 (6) | 0.0262 (5) | 0.0546 (9) | −0.0022 (4) | 0.0255 (6) | 0.0024 (5) |
O32B | 0.0214 (5) | 0.0325 (5) | 0.0470 (8) | −0.0003 (4) | 0.0178 (5) | 0.0015 (5) |
C4B | 0.0234 (6) | 0.0288 (7) | 0.0240 (8) | −0.0022 (5) | 0.0172 (6) | −0.0024 (5) |
C5B | 0.0274 (7) | 0.0260 (7) | 0.0285 (9) | 0.0001 (5) | 0.0181 (7) | 0.0002 (5) |
C6B | 0.0257 (7) | 0.0320 (7) | 0.0282 (9) | 0.0024 (5) | 0.0162 (7) | −0.0007 (6) |
N41B | 0.0208 (6) | 0.0243 (6) | 0.0285 (7) | −0.0011 (4) | 0.0151 (5) | −0.0009 (5) |
C7B | 0.0226 (6) | 0.0258 (6) | 0.0212 (8) | −0.0018 (5) | 0.0130 (6) | 0.0003 (5) |
C8B | 0.0216 (6) | 0.0305 (7) | 0.0225 (8) | 0.0015 (5) | 0.0134 (6) | 0.0021 (5) |
C9B | 0.0238 (7) | 0.0315 (7) | 0.0301 (9) | −0.0044 (5) | 0.0162 (7) | 0.0000 (6) |
C10B | 0.0293 (7) | 0.0263 (7) | 0.0344 (10) | −0.0037 (5) | 0.0190 (7) | −0.0028 (6) |
C11B | 0.0315 (8) | 0.0303 (7) | 0.0379 (10) | −0.0007 (5) | 0.0238 (8) | −0.0043 (6) |
C12B | 0.0258 (7) | 0.0323 (7) | 0.0312 (9) | −0.0030 (5) | 0.0198 (7) | −0.0031 (6) |
N1A—C2A | 1.3222 (17) | N1B—C2B | 1.3225 (18) |
N1A—C6A | 1.3524 (16) | N1B—C6B | 1.3529 (16) |
C2A—C3A | 1.3933 (18) | C2B—C3B | 1.3950 (18) |
C2A—H2A | 0.9500 | C2B—H2B | 0.9500 |
C3A—C4A | 1.4150 (17) | C3B—C4B | 1.4173 (18) |
C3A—N31A | 1.4413 (16) | C3B—N31B | 1.4361 (17) |
N31A—O31A | 1.2224 (14) | N31B—O31B | 1.2307 (13) |
N31A—O32A | 1.2335 (14) | N31B—O32B | 1.2349 (14) |
C4A—N41A | 1.3526 (16) | C4B—N41B | 1.3563 (17) |
C4A—C5A | 1.4141 (18) | C4B—C5B | 1.4136 (19) |
C5A—C6A | 1.3602 (19) | C5B—C6B | 1.3634 (19) |
C5A—H5A | 0.9500 | C5B—H5B | 0.9500 |
C6A—H6A | 0.9500 | C6B—H6B | 0.9500 |
N41A—C7A | 1.4260 (16) | N41B—C7B | 1.4209 (16) |
N41A—H41A | 0.882 (19) | N41B—H41B | 0.851 (17) |
C7A—C8A | 1.386 (2) | C7B—C12B | 1.3915 (18) |
C7A—C12A | 1.392 (2) | C7B—C8B | 1.3922 (18) |
C8A—C9A | 1.3825 (18) | C8B—C9B | 1.3860 (18) |
C8A—H8A | 0.9500 | C8B—H8B | 0.9500 |
C9A—C10A | 1.382 (2) | C9B—C10B | 1.3812 (19) |
C9A—H9A | 0.9500 | C9B—H9B | 0.9500 |
C10A—C11A | 1.381 (2) | C10B—C11B | 1.3818 (19) |
C10A—H10A | 0.9500 | C10B—H10B | 0.9500 |
C11A—C12A | 1.3880 (18) | C11B—C12B | 1.3841 (18) |
C11A—H11A | 0.9500 | C11B—H11B | 0.9500 |
C12A—H12A | 0.9500 | C12B—H12B | 0.9500 |
C2A—N1A—C6A | 114.55 (11) | C2B—N1B—C6B | 114.76 (11) |
N1A—C2A—C3A | 124.37 (12) | N1B—C2B—C3B | 124.53 (12) |
N1A—C2A—H2A | 117.8 | N1B—C2B—H2B | 117.7 |
C3A—C2A—H2A | 117.8 | C3B—C2B—H2B | 117.7 |
C2A—C3A—C4A | 121.44 (12) | C2B—C3B—C4B | 120.95 (12) |
C2A—C3A—N31A | 116.15 (11) | C2B—C3B—N31B | 116.38 (11) |
C4A—C3A—N31A | 122.41 (11) | C4B—C3B—N31B | 122.67 (11) |
O31A—N31A—O32A | 121.84 (11) | O31B—N31B—O32B | 122.20 (11) |
O31A—N31A—C3A | 119.63 (11) | O31B—N31B—C3B | 119.24 (11) |
O32A—N31A—C3A | 118.53 (10) | O32B—N31B—C3B | 118.56 (10) |
N41A—C4A—C5A | 122.29 (11) | N41B—C4B—C5B | 122.49 (12) |
N41A—C4A—C3A | 124.78 (12) | N41B—C4B—C3B | 124.22 (12) |
C5A—C4A—C3A | 112.92 (11) | C5B—C4B—C3B | 113.28 (12) |
C6A—C5A—C4A | 121.13 (12) | C6B—C5B—C4B | 121.06 (12) |
C6A—C5A—H5A | 119.4 | C6B—C5B—H5B | 119.5 |
C4A—C5A—H5A | 119.4 | C4B—C5B—H5B | 119.5 |
N1A—C6A—C5A | 125.57 (12) | N1B—C6B—C5B | 125.31 (13) |
N1A—C6A—H6A | 117.2 | N1B—C6B—H6B | 117.3 |
C5A—C6A—H6A | 117.2 | C5B—C6B—H6B | 117.3 |
C4A—N41A—C7A | 125.53 (11) | C4B—N41B—C7B | 126.10 (11) |
C4A—N41A—H41A | 118.3 (11) | C4B—N41B—H41B | 117.1 (11) |
C7A—N41A—H41A | 115.7 (11) | C7B—N41B—H41B | 116.8 (11) |
C8A—C7A—C12A | 119.73 (12) | C12B—C7B—C8B | 119.56 (11) |
C8A—C7A—N41A | 118.26 (12) | C12B—C7B—N41B | 122.20 (11) |
C12A—C7A—N41A | 121.97 (13) | C8B—C7B—N41B | 118.10 (11) |
C9A—C8A—C7A | 120.30 (13) | C9B—C8B—C7B | 120.13 (12) |
C9A—C8A—H8A | 119.8 | C9B—C8B—H8B | 119.9 |
C7A—C8A—H8A | 119.8 | C7B—C8B—H8B | 119.9 |
C10A—C9A—C8A | 120.14 (14) | C10B—C9B—C8B | 120.19 (12) |
C10A—C9A—H9A | 119.9 | C10B—C9B—H9B | 119.9 |
C8A—C9A—H9A | 119.9 | C8B—C9B—H9B | 119.9 |
C11A—C10A—C9A | 119.75 (12) | C9B—C10B—C11B | 119.68 (12) |
C11A—C10A—H10A | 120.1 | C9B—C10B—H10B | 120.2 |
C9A—C10A—H10A | 120.1 | C11B—C10B—H10B | 120.2 |
C10A—C11A—C12A | 120.64 (14) | C10B—C11B—C12B | 120.81 (12) |
C10A—C11A—H11A | 119.7 | C10B—C11B—H11B | 119.6 |
C12A—C11A—H11A | 119.7 | C12B—C11B—H11B | 119.6 |
C11A—C12A—C7A | 119.42 (14) | C11B—C12B—C7B | 119.62 (12) |
C11A—C12A—H12A | 120.3 | C11B—C12B—H12B | 120.2 |
C7A—C12A—H12A | 120.3 | C7B—C12B—H12B | 120.2 |
C6A—N1A—C2A—C3A | 0.3 (2) | C6B—N1B—C2B—C3B | −0.2 (2) |
N1A—C2A—C3A—C4A | −0.1 (2) | N1B—C2B—C3B—C4B | −2.7 (2) |
N1A—C2A—C3A—N31A | −179.68 (14) | N1B—C2B—C3B—N31B | 176.63 (14) |
C2A—C3A—N31A—O31A | −5.5 (2) | C2B—C3B—N31B—O31B | 9.3 (2) |
C4A—C3A—N31A—O31A | 174.95 (14) | C4B—C3B—N31B—O31B | −171.39 (13) |
C2A—C3A—N31A—O32A | 174.56 (13) | C2B—C3B—N31B—O32B | −170.01 (13) |
C4A—C3A—N31A—O32A | −5.0 (2) | C4B—C3B—N31B—O32B | 9.3 (2) |
C2A—C3A—C4A—N41A | −178.26 (14) | C2B—C3B—C4B—N41B | −177.18 (13) |
N31A—C3A—C4A—N41A | 1.3 (2) | N31B—C3B—C4B—N41B | 3.5 (2) |
C2A—C3A—C4A—C5A | 0.5 (2) | C2B—C3B—C4B—C5B | 3.70 (19) |
N31A—C3A—C4A—C5A | −179.93 (13) | N31B—C3B—C4B—C5B | −175.61 (13) |
N41A—C4A—C5A—C6A | 177.58 (14) | N41B—C4B—C5B—C6B | 178.72 (14) |
C3A—C4A—C5A—C6A | −1.2 (2) | C3B—C4B—C5B—C6B | −2.1 (2) |
C2A—N1A—C6A—C5A | −1.1 (2) | C2B—N1B—C6B—C5B | 1.9 (2) |
C4A—C5A—C6A—N1A | 1.7 (2) | C4B—C5B—C6B—N1B | −0.7 (2) |
C5A—C4A—N41A—C7A | 2.0 (2) | C5B—C4B—N41B—C7B | −13.0 (2) |
C3A—C4A—N41A—C7A | −179.35 (13) | C3B—C4B—N41B—C7B | 167.91 (13) |
C4A—N41A—C7A—C8A | −131.04 (14) | C4B—N41B—C7B—C12B | −40.5 (2) |
C4A—N41A—C7A—C12A | 51.57 (19) | C4B—N41B—C7B—C8B | 143.77 (14) |
C12A—C7A—C8A—C9A | −1.08 (19) | C12B—C7B—C8B—C9B | 0.9 (2) |
N41A—C7A—C8A—C9A | −178.52 (11) | N41B—C7B—C8B—C9B | 176.70 (13) |
C7A—C8A—C9A—C10A | −0.29 (19) | C7B—C8B—C9B—C10B | −0.2 (2) |
C8A—C9A—C10A—C11A | 1.0 (2) | C8B—C9B—C10B—C11B | −0.3 (2) |
C9A—C10A—C11A—C12A | −0.4 (2) | C9B—C10B—C11B—C12B | 0.3 (2) |
C10A—C11A—C12A—C7A | −1.0 (2) | C10B—C11B—C12B—C7B | 0.3 (2) |
C8A—C7A—C12A—C11A | 1.69 (19) | C8B—C7B—C12B—C11B | −0.9 (2) |
N41A—C7A—C12A—C11A | 179.04 (12) | N41B—C7B—C12B—C11B | −176.57 (14) |
D—H···A | D—H | H···A | D···A | D—H···A |
N41A—H41A···O32A | 0.882 (19) | 2.012 (17) | 2.6434 (14) | 127.5 (15) |
N41A—H41A···N1Ai | 0.882 (19) | 2.595 (19) | 3.3802 (16) | 148.8 (15) |
N41B—H41B···O32B | 0.851 (17) | 2.031 (16) | 2.6547 (14) | 129.4 (14) |
N41B—H41B···N1Bii | 0.851 (17) | 2.638 (17) | 3.4064 (16) | 150.7 (13) |
Symmetry codes: (i) x+1, −y+1/2, z+1/2; (ii) x−1, −y+3/2, z−1/2. |
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