

Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S205698902300885X/hb8078sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S205698902300885X/hb8078Isup2.hkl |
![]() | Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup3.png |
![]() | Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup4.png |
![]() | Portable Network Graphics (PNG) image https://doi.org/10.1107/S205698902300885X/hb8078sup5.png |
CCDC reference: 2300129
Key indicators
Structure: I- Single-crystal X-ray study
- T = 100 K
- Mean
(C-C) = 0.005 Å
- Disorder in solvent or counterion
- R factor = 0.029
- wR factor = 0.076
- Data-to-parameter ratio = 13.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ Please Check PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ Please Check PLAT043_ALERT_1_C Calculated and Reported Mol. Weight Differ by .. 1.01 Check PLAT213_ALERT_2_C Atom C1 has ADP max/min Ratio ..... 3.2 prolat PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ..... 3.5 prolat PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.3 Ratio PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C1 Check PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C2 Check PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.7 Note PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.0 Note PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 20 Report
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 14 Note PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 2 Info PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.500 Check PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 1 Report PLAT189_ALERT_3_G A Non-default SAME Restraint Value for SecondPar 0.0400 Report PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Br1 --Cu1 . 20.0 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Br1 --Cu1_b . 71.7 s.u. PLAT300_ALERT_4_G Atom Site Occupancy of N21 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C21 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C22 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C23 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C24 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C25 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C26 Constrained at 0.3 Check PLAT300_ALERT_4_G Atom Site Occupancy of C26' Constrained at 0.2 Check PLAT300_ALERT_4_G Atom Site Occupancy of H21 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H22 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H24 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H25 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H26 Constrained at 0.3 Check PLAT300_ALERT_4_G Atom Site Occupancy of H26' Constrained at 0.2 Check PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT480_ALERT_4_G Long H...A H-Bond Reported H4 ..BR1 . 2.97 Ang. PLAT480_ALERT_4_G Long H...A H-Bond Reported H5 ..BR1 . 3.12 Ang. PLAT480_ALERT_4_G Long H...A H-Bond Reported H26 ..BR1 . 2.96 Ang. PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.29 Ratio PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ... 5.90 Deg. C21 -N21 -C25 1_555 1_555 2_665 ...... # 57 Check PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ... 17.30 Deg. C25 -N21 -C21 1_555 1_555 2_665 ...... # 75 Check PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ... 38.30 Deg. N21 -C23 -C21 2_665 1_555 2_665 ...... # 84 Check PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ... 31.50 Deg. C24 -C23 -C21 1_555 1_555 2_665 ...... # 92 Check PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle(s) in CIF ... 34.30 Deg. C24 -C25 -H21 1_555 1_555 2_665 ...... # 106 Check PLAT804_ALERT_5_G Number of ARU-Code Packing Problem(s) in PLATON 1 Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 16 Note PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 79 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 4 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 35 ALERT level G = General information/check it is not something unexpected 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 26 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
Data collection: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); cell refinement: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); data reduction: CrysAlis PRO 1.171.42.90a (Rigaku OD, 2023); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016/6 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg & Putz, 1999); software used to prepare material for publication: publCIF (Westrip, 2010).
[CuBr(C12H10N2)]·0.25C12H10N2 | Z = 2 |
Mr = 370.72 | F(000) = 368 |
Triclinic, P1 | Dx = 1.780 Mg m−3 |
a = 7.7421 (2) Å | Cu Kα radiation, λ = 1.54184 Å |
b = 10.1612 (2) Å | Cell parameters from 12191 reflections |
c = 10.1749 (3) Å | θ = 4.7–77.9° |
α = 72.143 (2)° | µ = 5.50 mm−1 |
β = 73.252 (3)° | T = 100 K |
γ = 68.004 (2)° | Block, red |
V = 692.68 (4) Å3 | 0.16 × 0.10 × 0.08 mm |
XtaLAB Synergy, Dualflex, HyPix diffractometer | 2913 independent reflections |
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source | 2872 reflections with I > 2σ(I) |
Mirror monochromator | Rint = 0.023 |
Detector resolution: 10.0000 pixels mm-1 | θmax = 80.1°, θmin = 4.7° |
ω scans | h = −9→9 |
Absorption correction: multi-scan (CrysalisPro; Rigaku OD, 2023) | k = −12→12 |
Tmin = 0.686, Tmax = 1.000 | l = −12→10 |
15373 measured reflections |
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.029 | H-atom parameters constrained |
wR(F2) = 0.076 | w = 1/[σ2(Fo2) + (0.0325P)2 + 1.2491P] where P = (Fo2 + 2Fc2)/3 |
S = 1.09 | (Δ/σ)max = 0.001 |
2913 reflections | Δρmax = 0.60 e Å−3 |
217 parameters | Δρmin = −0.62 e Å−3 |
16 restraints |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0.10927 (5) | 0.86193 (5) | 0.40925 (4) | 0.03213 (12) | |
Br1 | −0.08547 (4) | 0.86001 (3) | 0.65801 (3) | 0.02641 (9) | |
N1 | −0.0555 (3) | 0.8695 (3) | 0.2873 (2) | 0.0281 (5) | |
C1 | 0.0113 (5) | 0.8330 (6) | 0.1631 (4) | 0.0727 (16) | |
H1 | 0.143170 | 0.783182 | 0.139491 | 0.087* | |
C2 | −0.1003 (5) | 0.8634 (7) | 0.0665 (4) | 0.0795 (17) | |
H2 | −0.044548 | 0.834750 | −0.020707 | 0.095* | |
C3 | −0.2928 (4) | 0.9353 (3) | 0.0968 (3) | 0.0311 (6) | |
C4 | −0.3642 (4) | 0.9700 (3) | 0.2276 (3) | 0.0253 (5) | |
H4 | −0.496090 | 1.017358 | 0.255058 | 0.030* | |
C5 | −0.2425 (4) | 0.9356 (3) | 0.3180 (3) | 0.0244 (5) | |
H5 | −0.294996 | 0.960275 | 0.407184 | 0.029* | |
C6 | −0.4080 (4) | 0.9702 (3) | −0.0088 (3) | 0.0329 (6) | |
H6 | −0.342795 | 0.947368 | −0.097537 | 0.039* | |
N11 | 0.3736 (3) | 0.7409 (2) | 0.4259 (2) | 0.0234 (4) | |
C11 | 0.4923 (4) | 0.6648 (3) | 0.3305 (3) | 0.0269 (5) | |
H11 | 0.445587 | 0.666766 | 0.252948 | 0.032* | |
C12 | 0.6785 (4) | 0.5838 (3) | 0.3389 (3) | 0.0284 (5) | |
H12 | 0.755308 | 0.529594 | 0.269785 | 0.034* | |
C13 | 0.7539 (3) | 0.5816 (3) | 0.4487 (3) | 0.0242 (5) | |
C14 | 0.6307 (4) | 0.6606 (3) | 0.5484 (3) | 0.0261 (5) | |
H14 | 0.674801 | 0.662599 | 0.625570 | 0.031* | |
C15 | 0.4447 (3) | 0.7359 (3) | 0.5344 (3) | 0.0258 (5) | |
H15 | 0.362545 | 0.786845 | 0.604744 | 0.031* | |
C16 | 0.9534 (4) | 0.4976 (3) | 0.4555 (3) | 0.0266 (5) | |
H16 | 1.020879 | 0.435330 | 0.391822 | 0.032* | |
N21 | 0.3823 (9) | 0.5175 (8) | −0.0098 (6) | 0.0499 (14) | 0.5 |
C21 | 0.493 (2) | 0.4013 (17) | 0.062 (3) | 0.051 (4) | 0.5 |
H21 | 0.443905 | 0.323171 | 0.111592 | 0.061* | 0.5 |
C22 | 0.6762 (13) | 0.3836 (8) | 0.0708 (7) | 0.0514 (19) | 0.5 |
H22 | 0.748525 | 0.295564 | 0.123189 | 0.062* | 0.5 |
C23 | 0.7524 (10) | 0.4965 (8) | 0.0020 (7) | 0.0494 (17) | 0.5 |
C24 | 0.6363 (12) | 0.6207 (7) | −0.0705 (7) | 0.0495 (18) | 0.5 |
H24 | 0.680607 | 0.701567 | −0.119425 | 0.059* | 0.5 |
C25 | 0.455 (2) | 0.6270 (18) | −0.071 (3) | 0.044 (3) | 0.5 |
H25 | 0.377125 | 0.715220 | −0.119266 | 0.052* | 0.5 |
C26 | 0.9471 (15) | 0.4575 (12) | 0.0265 (10) | 0.0280 (18) | 0.3 |
H26 | 0.997754 | 0.365000 | 0.084446 | 0.034* | 0.3 |
C26' | 0.930 (3) | 0.546 (2) | −0.0285 (15) | 0.038 (4) | 0.2 |
H26' | 0.934250 | 0.638394 | −0.085763 | 0.045* | 0.2 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0218 (2) | 0.0507 (3) | 0.0213 (2) | −0.00529 (17) | −0.00852 (15) | −0.00798 (17) |
Br1 | 0.02694 (14) | 0.02953 (15) | 0.01730 (14) | −0.00214 (10) | −0.00306 (10) | −0.00738 (10) |
N1 | 0.0224 (10) | 0.0430 (13) | 0.0183 (11) | −0.0073 (9) | −0.0066 (8) | −0.0076 (9) |
C1 | 0.0211 (14) | 0.156 (5) | 0.0325 (19) | 0.005 (2) | −0.0076 (13) | −0.049 (2) |
C2 | 0.0277 (16) | 0.170 (5) | 0.0333 (19) | 0.006 (2) | −0.0089 (14) | −0.055 (3) |
C3 | 0.0258 (13) | 0.0462 (16) | 0.0215 (13) | −0.0083 (11) | −0.0067 (10) | −0.0096 (11) |
C4 | 0.0238 (12) | 0.0261 (12) | 0.0248 (13) | −0.0044 (9) | −0.0073 (9) | −0.0062 (10) |
C5 | 0.0269 (12) | 0.0240 (11) | 0.0227 (12) | −0.0050 (9) | −0.0071 (9) | −0.0075 (9) |
C6 | 0.0273 (13) | 0.0525 (17) | 0.0200 (13) | −0.0077 (11) | −0.0053 (10) | −0.0153 (12) |
N11 | 0.0221 (10) | 0.0265 (10) | 0.0212 (10) | −0.0063 (8) | −0.0053 (8) | −0.0057 (8) |
C11 | 0.0295 (13) | 0.0280 (12) | 0.0238 (13) | −0.0040 (10) | −0.0093 (10) | −0.0090 (10) |
C12 | 0.0298 (13) | 0.0290 (13) | 0.0244 (13) | −0.0044 (10) | −0.0035 (10) | −0.0110 (10) |
C13 | 0.0233 (12) | 0.0207 (11) | 0.0269 (13) | −0.0048 (9) | −0.0047 (9) | −0.0056 (9) |
C14 | 0.0241 (12) | 0.0304 (12) | 0.0257 (13) | −0.0061 (10) | −0.0079 (10) | −0.0092 (10) |
C15 | 0.0223 (11) | 0.0308 (13) | 0.0243 (13) | −0.0049 (10) | −0.0041 (9) | −0.0109 (10) |
C16 | 0.0245 (12) | 0.0240 (12) | 0.0295 (14) | −0.0038 (9) | −0.0031 (10) | −0.0102 (10) |
N21 | 0.048 (3) | 0.067 (5) | 0.037 (3) | −0.017 (3) | −0.002 (3) | −0.020 (3) |
C21 | 0.068 (10) | 0.035 (7) | 0.035 (8) | −0.011 (8) | 0.011 (7) | −0.014 (6) |
C22 | 0.065 (5) | 0.049 (4) | 0.024 (3) | 0.006 (4) | −0.009 (3) | −0.015 (3) |
C23 | 0.046 (4) | 0.073 (5) | 0.035 (4) | −0.012 (3) | 0.005 (3) | −0.039 (4) |
C24 | 0.071 (5) | 0.046 (4) | 0.031 (3) | −0.032 (4) | 0.016 (3) | −0.016 (3) |
C25 | 0.054 (8) | 0.032 (6) | 0.025 (4) | 0.000 (6) | −0.003 (6) | −0.001 (5) |
C26 | 0.036 (6) | 0.026 (6) | 0.014 (4) | −0.003 (4) | −0.003 (4) | −0.003 (4) |
C26' | 0.061 (13) | 0.030 (9) | 0.008 (6) | −0.009 (8) | −0.006 (7) | 0.007 (6) |
Cu1—Br1 | 2.5441 (5) | C14—C15 | 1.381 (3) |
Cu1—Br1i | 2.6424 (5) | C15—H15 | 0.9500 |
Cu1—N1 | 1.988 (2) | C16—C16iii | 1.331 (5) |
Cu1—N11 | 1.979 (2) | C16—H16 | 0.9500 |
N1—C1 | 1.330 (4) | N21—N21iv | 1.781 (13) |
N1—C5 | 1.336 (3) | N21—C21 | 1.319 (13) |
C1—H1 | 0.9500 | N21—C21iv | 1.386 (18) |
C1—C2 | 1.382 (4) | N21—C22iv | 1.019 (9) |
C2—H2 | 0.9500 | N21—C23iv | 1.081 (9) |
C2—C3 | 1.381 (4) | N21—C24iv | 1.428 (10) |
C3—C4 | 1.385 (4) | N21—C25iv | 1.701 (16) |
C3—C6 | 1.468 (4) | N21—C25 | 1.337 (15) |
C4—H4 | 0.9500 | C21—H21 | 0.9500 |
C4—C5 | 1.382 (3) | C21—C22 | 1.385 (13) |
C5—H5 | 0.9500 | C22—H22 | 0.9500 |
C6—C6ii | 1.305 (5) | C22—C23 | 1.389 (11) |
C6—H6 | 0.9500 | C23—C24 | 1.381 (10) |
N11—C11 | 1.341 (3) | C23—C26 | 1.484 (12) |
N11—C15 | 1.349 (3) | C23—C26' | 1.55 (2) |
C11—H11 | 0.9500 | C24—H24 | 0.9500 |
C11—C12 | 1.379 (4) | C24—C25 | 1.382 (14) |
C12—H12 | 0.9500 | C25—H25 | 0.9500 |
C12—C13 | 1.393 (4) | C26—C26v | 1.30 (2) |
C13—C14 | 1.397 (3) | C26—H26 | 0.9500 |
C13—C16 | 1.469 (3) | C26'—C26'v | 1.29 (3) |
C14—H14 | 0.9500 | C26'—H26' | 0.9500 |
Br1—Cu1—Br1i | 96.351 (16) | C22iv—N21—N21iv | 115.6 (9) |
N1—Cu1—Br1i | 99.06 (7) | C22iv—N21—C21 | 166.0 (9) |
N1—Cu1—Br1 | 108.16 (6) | C22iv—N21—C21iv | 68.3 (8) |
N11—Cu1—Br1i | 109.28 (6) | C22iv—N21—C23iv | 82.7 (8) |
N11—Cu1—Br1 | 107.21 (6) | C22iv—N21—C24iv | 147.8 (9) |
N11—Cu1—N1 | 131.18 (9) | C22iv—N21—C25iv | 160.5 (10) |
Cu1—Br1—Cu1i | 83.649 (16) | C22iv—N21—C25 | 51.4 (8) |
C1—N1—Cu1 | 123.56 (19) | C23iv—N21—N21iv | 161.7 (9) |
C1—N1—C5 | 116.2 (2) | C23iv—N21—C21 | 111.2 (9) |
C5—N1—Cu1 | 119.41 (17) | C23iv—N21—C21iv | 151.1 (10) |
N1—C1—H1 | 118.1 | C23iv—N21—C24iv | 65.1 (6) |
N1—C1—C2 | 123.7 (3) | C23iv—N21—C25iv | 116.6 (9) |
C2—C1—H1 | 118.1 | C23iv—N21—C25 | 134.0 (10) |
C1—C2—H2 | 120.0 | C24iv—N21—N21iv | 96.6 (6) |
C3—C2—C1 | 120.0 (3) | C24iv—N21—C25iv | 51.5 (6) |
C3—C2—H2 | 120.0 | C25—N21—N21iv | 64.3 (7) |
C2—C3—C4 | 116.5 (2) | C25iv—N21—N21iv | 45.1 (6) |
C2—C3—C6 | 119.2 (3) | C25—N21—C21iv | 17.3 (9) |
C4—C3—C6 | 124.3 (2) | C25—N21—C24iv | 160.9 (9) |
C3—C4—H4 | 120.2 | C25—N21—C25iv | 109.4 (8) |
C5—C4—C3 | 119.7 (2) | N21—C21—H21 | 117.3 |
C5—C4—H4 | 120.2 | N21—C21—C22 | 125.5 (12) |
N1—C5—C4 | 123.8 (2) | C22—C21—H21 | 117.3 |
N1—C5—H5 | 118.1 | C21—C22—H22 | 120.5 |
C4—C5—H5 | 118.1 | C21—C22—C23 | 119.1 (10) |
C3—C6—H6 | 117.2 | C23—C22—H22 | 120.5 |
C6ii—C6—C3 | 125.7 (3) | N21iv—C23—C21iv | 38.3 (6) |
C6ii—C6—H6 | 117.2 | N21iv—C23—C22 | 46.7 (6) |
C11—N11—Cu1 | 123.12 (17) | N21iv—C23—C24 | 69.7 (7) |
C11—N11—C15 | 116.7 (2) | N21iv—C23—C26 | 157.5 (9) |
C15—N11—Cu1 | 120.17 (17) | N21iv—C23—C26' | 168.7 (10) |
N11—C11—H11 | 118.2 | C22—C23—C21iv | 85.0 (6) |
N11—C11—C12 | 123.5 (2) | C22—C23—C26 | 110.8 (8) |
C12—C11—H11 | 118.2 | C22—C23—C26' | 144.6 (9) |
C11—C12—H12 | 120.0 | C24—C23—C21iv | 31.5 (6) |
C11—C12—C13 | 120.0 (2) | C24—C23—C22 | 116.4 (7) |
C13—C12—H12 | 120.0 | C24—C23—C26 | 132.8 (8) |
C12—C13—C14 | 116.7 (2) | C24—C23—C26' | 99.0 (9) |
C12—C13—C16 | 119.7 (2) | C26—C23—C21iv | 164.2 (8) |
C14—C13—C16 | 123.6 (2) | C23—C24—H21iv | 164.4 (16) |
C13—C14—H14 | 120.1 | C23—C24—H24 | 120.1 |
C15—C14—C13 | 119.8 (2) | C23—C24—C25 | 119.7 (8) |
C15—C14—H14 | 120.1 | H24—C24—H21iv | 74.4 |
N11—C15—C14 | 123.3 (2) | C25—C24—H21iv | 46.1 (18) |
N11—C15—H15 | 118.3 | C25—C24—H24 | 120.1 |
C14—C15—H15 | 118.3 | N21—C25—H21iv | 158 (2) |
C13—C16—H16 | 117.6 | N21—C25—C24 | 124.6 (12) |
C16iii—C16—C13 | 124.8 (3) | N21—C25—H25 | 117.7 |
C16iii—C16—H16 | 117.6 | C24—C25—H21iv | 34.3 (10) |
C21—N21—N21iv | 50.5 (8) | C24—C25—H25 | 117.7 |
C21iv—N21—N21iv | 47.2 (6) | H25—C25—H21iv | 83.9 |
C21—N21—C21iv | 97.7 (9) | C23—C26—H26 | 118.0 |
C21iv—N21—C24iv | 143.8 (8) | C26v—C26—C23 | 124.0 (14) |
C21—N21—C24iv | 46.2 (8) | C26v—C26—H26 | 118.0 |
C21—N21—C25 | 114.7 (10) | C23—C26'—H26' | 121.9 |
C21iv—N21—C25iv | 92.3 (8) | C26'v—C26'—C23 | 116 (2) |
C21—N21—C25iv | 5.9 (13) | C26'v—C26'—H26' | 121.9 |
Symmetry codes: (i) −x, −y+2, −z+1; (ii) −x−1, −y+2, −z; (iii) −x+2, −y+1, −z+1; (iv) −x+1, −y+1, −z; (v) −x+2, −y+1, −z. |
D—H···A | D—H | H···A | D···A | D—H···A |
C4—H4···Br1vi | 0.95 | 2.97 | 3.919 (3) | 175 |
C5—H5···Br1 | 0.95 | 3.12 | 3.759 (2) | 126 |
C24—H24···Br1vii | 0.95 | 2.93 | 3.816 (7) | 156 |
C26—H26···Br1viii | 0.95 | 2.96 | 3.861 (12) | 159 |
C26′—H26′···Br1vii | 0.95 | 2.87 | 3.751 (17) | 154 |
Symmetry codes: (vi) −x−1, −y+2, −z+1; (vii) x+1, y, z−1; (viii) −x+1, −y+1, −z+1. |