Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018852/wn6067sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018852/wn6067Isup2.hkl |
CCDC reference: 177180
Key indicators
- Single-crystal X-ray study
- T = 297 K
- Mean (C-C) = 0.018 Å
- R factor = 0.039
- wR factor = 0.082
- Data-to-parameter ratio = 22.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 7 CD3 -CD2 -CD3 -BR3 149.90 0.02 1.556 1.555 1.555 5.565 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 13 CD3 -CD2 -CD3 -BR3 -30.10 0.02 1.556 1.555 1.555 2.765 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 20 CD3 -CD2 -CD3 -BR3 29.90 0.02 1.556 1.555 1.555 6.655 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 26 CD3 -CD2 -CD3 -BR3 89.90 0.02 1.556 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 33 CD3 -CD2 -CD3 -BR3 -90.10 0.02 1.556 1.555 1.555 4.775 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 39 CD3 -CD2 -CD3 -BR3 -150.10 0.02 1.556 1.555 1.555 3.675 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 40 BR3 -CD2 -CD3 -CD2 0.00 0.00 1.555 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 41 BR3 -CD2 -CD3 -CD2 0.00 0.00 4.776 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 42 BR3 -CD2 -CD3 -CD2 0.00 0.00 6.656 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 43 BR3 -CD2 -CD3 -CD2 0.00 0.00 2.765 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 44 BR3 -CD2 -CD3 -CD2 0.00 0.00 5.566 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 45 BR3 -CD2 -CD3 -CD2 0.00 0.00 3.675 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 46 CD3 -CD2 -CD3 -CD2 0.00 0.00 1.556 1.555 1.555 1.554 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 50 BR3 -CD3 -BR3 -CD2 -79.00100.00 4.775 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 53 BR3 -CD2 -BR3 -CD3 79.00100.00 4.776 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -136.50(3), Rep -136.49(1) .... 3.00 s.u-Ratio BR3 -CD3 -BR3 -CD2 5.565 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 43.50(3), Rep 43.51(1) .... 3.00 s.u-Ratio BR3 -CD3 -BR3 -CD2 2.765 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 136.50(3), Rep 136.49(1) .... 3.00 s.u-Ratio BR3 -CD3 -BR3 -CD2 6.655 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -43.50(3), Rep -43.51(1) .... 3.00 s.u-Ratio BR3 -CD3 -BR3 -CD2 3.675 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -136.52(3), Rep -136.52(1) .... 3.00 s.u-Ratio BR3 -CD2 -BR3 -CD3 6.656 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc -43.48(3), Rep -43.48(1) .... 3.00 s.u-Ratio BR3 -CD2 -BR3 -CD3 2.765 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 136.52(3), Rep 136.52(1) .... 3.00 s.u-Ratio BR3 -CD2 -BR3 -CD3 5.566 1.555 1.555 1.555 PLAT_733 Alert C Torsion Calc 43.48(3), Rep 43.48(1) .... 3.00 s.u-Ratio BR3 -CD2 -BR3 -CD3 3.675 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 5.565 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 5.565 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 5.565 PLAT_743 Alert C Torsion Calc 0.00(6), Rep 0.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 5.565 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 5.565 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 2.765 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 2.765 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 2.765 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 2.765 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 6.655 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 6.655 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 6.655 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 6.655 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 1.555 PLAT_743 Alert C Torsion Calc 0.00(5), Rep 0.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 4.775 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 6.656 1.555 1.555 4.775 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 4.775 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 4.775 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 3.675 1.555 1.555 4.775 PLAT_743 Alert C Torsion Calc 120.00(4), Rep 120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 1.555 1.555 1.555 3.675 PLAT_743 Alert C Torsion Calc -60.00(4), Rep -60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 4.776 1.555 1.555 3.675 PLAT_743 Alert C Torsion Calc -120.00(4), Rep -120.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 2.765 1.555 1.555 3.675 PLAT_743 Alert C Torsion Calc 60.00(4), Rep 60.00 .... Missing s.u. BR3 -CD2 -CD3 -BR3 5.566 1.555 1.555 3.675 General Notes
FORMU_01 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: C12 H36 Br7 Cd2 N3 Atom count from _chemical_formula_moiety:C12 H33 Br7 Cd2 N3 ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.897 Tmax scaled 0.452 Tmin scaled 0.308
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
49 Alert Level C = Please check
Data collection: SMART (Bruker, 1997-1998); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: XS in SHELXTL (Bruker, 1998); program(s) used to refine structure: XL in SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: XCIF in SHELXTL.
(C4H11N)3[Cd2Br7] | Dx = 2.350 Mg m−3 |
Mr = 1006.61 | Mo Kα radiation, λ = 0.71073 Å |
Trigonal, P3 | Cell parameters from 776 reflections |
a = 15.5665 (11) Å | θ = 2.6–18.6° |
c = 6.7777 (6) Å | µ = 11.33 mm−1 |
V = 1422.31 (19) Å3 | T = 297 K |
Z = 2 | Hexagon, colorless |
F(000) = 940 | 0.12 × 0.09 × 0.07 mm |
Siemens SMART 1K diffractometer | 1675 independent reflections |
Radiation source: normal-focus sealed tube | 1137 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.078 |
Detector resolution: 8.3 pixels mm-1 | θmax = 25.0°, θmin = 2.6° |
ω scans | h = −18→18 |
Absorption correction: empirical (using intensity measurements) (SADABS; Bruker, 1999) | k = −18→18 |
Tmin = 0.343, Tmax = 0.504 | l = −8→8 |
15545 measured reflections |
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)] = 0.039 | H-atom parameters constrained |
wR(F2) = 0.082 | w = 1/[σ2(Fo2) + (0.0288P)2 + 3.3912P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max < 0.001 |
1675 reflections | Δρmax = 1.61 e Å−3 |
75 parameters | Δρmin = −0.58 e Å−3 |
0 restraints | Extinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0027 (2) |
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 | ||
Cd1 | 0.6667 | 0.3333 | 0.15798 (16) | 0.0552 (3) | |
Cd2 | 1.0000 | 1.0000 | 0.5000 | 0.0466 (4) | |
Cd3 | 1.0000 | 1.0000 | 0.0000 | 0.0471 (4) | |
Br1 | 0.6667 | 0.3333 | −0.2297 (2) | 0.0654 (4) | |
Br2 | 0.72593 (8) | 0.51568 (6) | 0.25058 (14) | 0.0736 (3) | |
Br3 | 0.91830 (6) | 0.83611 (6) | 0.24983 (11) | 0.0500 (3) | |
N3 | 0.4059 (6) | 0.1582 (6) | 0.7506 (12) | 0.089 (2) | |
H3A | 0.4477 | 0.1856 | 0.6482 | 0.106* | |
H3B | 0.4418 | 0.1812 | 0.8619 | 0.106* | |
C4 | 0.3333 (7) | 0.1917 (8) | 0.7451 (15) | 0.091 (3) | |
H4A | 0.2875 | 0.1633 | 0.8548 | 0.109* | |
H4B | 0.2955 | 0.1701 | 0.6235 | 0.109* | |
C5 | 0.3868 (9) | 0.3031 (8) | 0.7579 (16) | 0.113 (4) | |
H5A | 0.3394 | 0.3255 | 0.7543 | 0.169* | |
H5B | 0.4315 | 0.3309 | 0.6484 | 0.169* | |
H5C | 0.4235 | 0.3241 | 0.8790 | 0.169* | |
C2 | 0.3650 (8) | 0.0514 (8) | 0.7430 (16) | 0.098 (4) | |
H2A | 0.3207 | 0.0208 | 0.8541 | 0.118* | |
H2B | 0.3266 | 0.0255 | 0.6229 | 0.118* | |
C1 | 0.4427 (9) | 0.0259 (8) | 0.7482 (16) | 0.106 (4) | |
H1A | 0.4135 | −0.0449 | 0.7430 | 0.159* | |
H1B | 0.4800 | 0.0506 | 0.8679 | 0.159* | |
H1C | 0.4859 | 0.0553 | 0.6370 | 0.159* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cd1 | 0.0483 (4) | 0.0483 (4) | 0.0688 (7) | 0.0242 (2) | 0.000 | 0.000 |
Cd2 | 0.0547 (6) | 0.0547 (6) | 0.0306 (7) | 0.0273 (3) | 0.000 | 0.000 |
Cd3 | 0.0544 (6) | 0.0544 (6) | 0.0324 (7) | 0.0272 (3) | 0.000 | 0.000 |
Br1 | 0.0676 (7) | 0.0676 (7) | 0.0611 (9) | 0.0338 (3) | 0.000 | 0.000 |
Br2 | 0.0989 (8) | 0.0522 (6) | 0.0695 (6) | 0.0375 (5) | −0.0004 (5) | −0.0042 (4) |
Br3 | 0.0602 (5) | 0.0444 (5) | 0.0417 (4) | 0.0233 (4) | 0.0002 (4) | 0.0004 (3) |
N3 | 0.087 (6) | 0.100 (7) | 0.082 (6) | 0.049 (6) | −0.002 (5) | −0.007 (5) |
C4 | 0.072 (7) | 0.125 (10) | 0.093 (8) | 0.062 (8) | −0.003 (6) | −0.001 (7) |
C5 | 0.147 (11) | 0.096 (9) | 0.124 (10) | 0.082 (9) | −0.026 (8) | −0.020 (7) |
C2 | 0.099 (9) | 0.070 (8) | 0.115 (9) | 0.036 (7) | −0.013 (7) | −0.021 (6) |
C1 | 0.126 (10) | 0.091 (8) | 0.109 (9) | 0.060 (8) | 0.003 (8) | 0.014 (7) |
Cd1—Br2i | 2.5853 (9) | Cd3—Cd2xii | 3.3888 (3) |
Cd1—Br2ii | 2.5853 (9) | N3—C2 | 1.453 (11) |
Cd1—Br2 | 2.5853 (9) | N3—C4 | 1.465 (11) |
Cd1—Br1 | 2.6279 (19) | N3—H3A | 0.9000 |
Cd2—Br3 | 2.7850 (8) | N3—H3B | 0.9000 |
Cd2—Br3iii | 2.7850 (8) | C4—C5 | 1.504 (14) |
Cd2—Br3iv | 2.7850 (8) | C4—H4A | 0.9700 |
Cd2—Br3v | 2.7850 (8) | C4—H4B | 0.9700 |
Cd2—Br3vi | 2.7850 (8) | C5—H5A | 0.9600 |
Cd2—Br3vii | 2.7850 (8) | C5—H5B | 0.9600 |
Cd2—Cd3viii | 3.3888 (3) | C5—H5C | 0.9600 |
Cd2—Cd3 | 3.3888 (3) | C2—C1 | 1.449 (13) |
Cd3—Br3ix | 2.7836 (8) | C2—H2A | 0.9700 |
Cd3—Br3v | 2.7836 (8) | C2—H2B | 0.9700 |
Cd3—Br3x | 2.7836 (8) | C1—H1A | 0.9600 |
Cd3—Br3 | 2.7836 (8) | C1—H1B | 0.9600 |
Cd3—Br3xi | 2.7836 (8) | C1—H1C | 0.9600 |
Cd3—Br3vii | 2.7836 (8) | ||
Br2i—Cd1—Br2ii | 114.31 (2) | Br3—Cd3—Br3vii | 86.84 (2) |
Br2i—Cd1—Br2 | 114.31 (2) | Br3xi—Cd3—Br3vii | 93.16 (2) |
Br2ii—Cd1—Br2 | 114.31 (2) | Br3ix—Cd3—Cd2 | 127.467 (16) |
Br2i—Cd1—Br1 | 104.05 (3) | Br3v—Cd3—Cd2 | 52.533 (16) |
Br2ii—Cd1—Br1 | 104.05 (3) | Br3x—Cd3—Cd2 | 127.467 (16) |
Br2—Cd1—Br1 | 104.05 (3) | Br3—Cd3—Cd2 | 52.533 (16) |
Br3—Cd2—Br3iii | 180.0 | Br3xi—Cd3—Cd2 | 127.467 (15) |
Br3—Cd2—Br3iv | 93.21 (2) | Br3vii—Cd3—Cd2 | 52.533 (16) |
Br3iii—Cd2—Br3iv | 86.79 (2) | Br3ix—Cd3—Cd2xii | 52.533 (16) |
Br3—Cd2—Br3v | 86.79 (2) | Br3v—Cd3—Cd2xii | 127.467 (16) |
Br3iii—Cd2—Br3v | 93.21 (2) | Br3x—Cd3—Cd2xii | 52.533 (16) |
Br3iv—Cd2—Br3v | 93.21 (2) | Br3—Cd3—Cd2xii | 127.467 (16) |
Br3—Cd2—Br3vi | 93.21 (2) | Br3xi—Cd3—Cd2xii | 52.533 (15) |
Br3iii—Cd2—Br3vi | 86.79 (2) | Br3vii—Cd3—Cd2xii | 127.467 (16) |
Br3iv—Cd2—Br3vi | 86.79 (2) | Cd2—Cd3—Cd2xii | 180.0 |
Br3v—Cd2—Br3vi | 180.0 | Cd3—Br3—Cd2 | 74.97 (2) |
Br3—Cd2—Br3vii | 86.79 (2) | C2—N3—C4 | 115.6 (9) |
Br3iii—Cd2—Br3vii | 93.21 (2) | C2—N3—H3A | 108.4 |
Br3iv—Cd2—Br3vii | 180.0 | C4—N3—H3A | 108.4 |
Br3v—Cd2—Br3vii | 86.79 (2) | C2—N3—H3B | 108.4 |
Br3vi—Cd2—Br3vii | 93.21 (2) | C4—N3—H3B | 108.4 |
Br3—Cd2—Cd3viii | 127.505 (16) | H3A—N3—H3B | 107.4 |
Br3iii—Cd2—Cd3viii | 52.495 (16) | N3—C4—C5 | 109.2 (9) |
Br3iv—Cd2—Cd3viii | 52.495 (16) | N3—C4—H4A | 109.8 |
Br3v—Cd2—Cd3viii | 127.505 (16) | C5—C4—H4A | 109.8 |
Br3vi—Cd2—Cd3viii | 52.495 (16) | N3—C4—H4B | 109.8 |
Br3vii—Cd2—Cd3viii | 127.505 (16) | C5—C4—H4B | 109.8 |
Br3—Cd2—Cd3 | 52.495 (16) | H4A—C4—H4B | 108.3 |
Br3iii—Cd2—Cd3 | 127.505 (16) | C4—C5—H5A | 109.5 |
Br3iv—Cd2—Cd3 | 127.505 (16) | C4—C5—H5B | 109.5 |
Br3v—Cd2—Cd3 | 52.495 (16) | H5A—C5—H5B | 109.5 |
Br3vi—Cd2—Cd3 | 127.505 (16) | C4—C5—H5C | 109.5 |
Br3vii—Cd2—Cd3 | 52.495 (16) | H5A—C5—H5C | 109.5 |
Cd3viii—Cd2—Cd3 | 180.0 | H5B—C5—H5C | 109.5 |
Br3ix—Cd3—Br3v | 180.0 | C1—C2—N3 | 111.3 (9) |
Br3ix—Cd3—Br3x | 86.84 (2) | C1—C2—H2A | 109.4 |
Br3v—Cd3—Br3x | 93.16 (2) | N3—C2—H2A | 109.4 |
Br3ix—Cd3—Br3 | 93.16 (2) | C1—C2—H2B | 109.4 |
Br3v—Cd3—Br3 | 86.84 (2) | N3—C2—H2B | 109.4 |
Br3x—Cd3—Br3 | 93.16 (2) | H2A—C2—H2B | 108.0 |
Br3ix—Cd3—Br3xi | 86.84 (2) | C2—C1—H1A | 109.5 |
Br3v—Cd3—Br3xi | 93.16 (2) | C2—C1—H1B | 109.5 |
Br3x—Cd3—Br3xi | 86.84 (2) | H1A—C1—H1B | 109.5 |
Br3—Cd3—Br3xi | 180.0 | C2—C1—H1C | 109.5 |
Br3ix—Cd3—Br3vii | 93.16 (2) | H1A—C1—H1C | 109.5 |
Br3v—Cd3—Br3vii | 86.84 (2) | H1B—C1—H1C | 109.5 |
Br3x—Cd3—Br3vii | 180.0 | ||
Br3—Cd2—Cd3—Br3ix | 60.0 | Br3vi—Cd2—Cd3—Br3xi | 120.0 |
Br3iii—Cd2—Cd3—Br3ix | −120.0 | Br3vii—Cd2—Cd3—Br3xi | 60.0 |
Br3iv—Cd2—Cd3—Br3ix | 120.0 | Cd3viii—Cd2—Cd3—Br3xi | −90.10 (2) |
Br3v—Cd2—Cd3—Br3ix | 180.0 | Br3—Cd2—Cd3—Br3vii | 120.0 |
Br3vi—Cd2—Cd3—Br3ix | 0.0 | Br3iii—Cd2—Cd3—Br3vii | −60.0 |
Br3vii—Cd2—Cd3—Br3ix | −60.0 | Br3iv—Cd2—Cd3—Br3vii | 180.0 |
Cd3viii—Cd2—Cd3—Br3ix | 149.90 (2) | Br3v—Cd2—Cd3—Br3vii | −120.0 |
Br3—Cd2—Cd3—Br3v | −120.0 | Br3vi—Cd2—Cd3—Br3vii | 60.0 |
Br3iii—Cd2—Cd3—Br3v | 60.0 | Cd3viii—Cd2—Cd3—Br3vii | −150.10 (2) |
Br3iv—Cd2—Cd3—Br3v | −60.0 | Br3—Cd2—Cd3—Cd2xii | 0.0 |
Br3vi—Cd2—Cd3—Br3v | 180.0 | Br3iii—Cd2—Cd3—Cd2xii | 0.0 |
Br3vii—Cd2—Cd3—Br3v | 120.0 | Br3iv—Cd2—Cd3—Cd2xii | 0.0 |
Cd3viii—Cd2—Cd3—Br3v | −30.10 (2) | Br3v—Cd2—Cd3—Cd2xii | 0.0 |
Br3—Cd2—Cd3—Br3x | −60.0 | Br3vi—Cd2—Cd3—Cd2xii | 0.0 |
Br3iii—Cd2—Cd3—Br3x | 120.0 | Br3vii—Cd2—Cd3—Cd2xii | 0.0 |
Br3iv—Cd2—Cd3—Br3x | 0.0 | Cd3viii—Cd2—Cd3—Cd2xii | 0.0 |
Br3v—Cd2—Cd3—Br3x | 60.0 | Br3ix—Cd3—Br3—Cd2 | −136.495 (10) |
Br3vi—Cd2—Cd3—Br3x | −120.0 | Br3v—Cd3—Br3—Cd2 | 43.505 (10) |
Br3vii—Cd2—Cd3—Br3x | 180.0 | Br3x—Cd3—Br3—Cd2 | 136.495 (10) |
Cd3viii—Cd2—Cd3—Br3x | 29.90 (2) | Br3xi—Cd3—Br3—Cd2 | −79 (100) |
Br3iii—Cd2—Cd3—Br3 | 180.0 | Br3vii—Cd3—Br3—Cd2 | −43.505 (10) |
Br3iv—Cd2—Cd3—Br3 | 60.0 | Cd2xii—Cd3—Br3—Cd2 | 180.0 |
Br3v—Cd2—Cd3—Br3 | 120.0 | Br3iii—Cd2—Br3—Cd3 | 79 (100) |
Br3vi—Cd2—Cd3—Br3 | −60.0 | Br3iv—Cd2—Br3—Cd3 | −136.520 (10) |
Br3vii—Cd2—Cd3—Br3 | −120.0 | Br3v—Cd2—Br3—Cd3 | −43.480 (10) |
Cd3viii—Cd2—Cd3—Br3 | 89.90 (2) | Br3vi—Cd2—Br3—Cd3 | 136.520 (10) |
Br3—Cd2—Cd3—Br3xi | 180.0 | Br3vii—Cd2—Br3—Cd3 | 43.480 (10) |
Br3iii—Cd2—Cd3—Br3xi | 0.0 | Cd3viii—Cd2—Br3—Cd3 | 180.0 |
Br3iv—Cd2—Cd3—Br3xi | −120.0 | C2—N3—C4—C5 | 179.0 (9) |
Br3v—Cd2—Cd3—Br3xi | −60.0 | C4—N3—C2—C1 | 179.7 (9) |
Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) −x+2, −y+2, −z+1; (iv) x−y+1, x, −z+1; (v) −y+2, x−y+1, z; (vi) y, −x+y+1, −z+1; (vii) −x+y+1, −x+2, z; (viii) x, y, z+1; (ix) y, −x+y+1, −z; (x) x−y+1, x, −z; (xi) −x+2, −y+2, −z; (xii) x, y, z−1. |
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···Br2ii | 0.90 | 2.74 | 3.556 (8) | 151 |
N3—H3B···Br2xiii | 0.90 | 2.70 | 3.555 (8) | 160 |
Symmetry codes: (ii) −y+1, x−y, z; (xiii) −y+1, x−y, z+1. |