Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805017757/sj6100sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805017757/sj6100Isup2.hkl |
CCDC reference: 277788
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.006 Å
- Disorder in solvent or counterion
- R factor = 0.046
- wR factor = 0.125
- Data-to-parameter ratio = 16.1
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N5 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 43.00 Perc. PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Br2 .. 3.53 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C7 .. O5' .. 2.97 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 N3 -MN1 -N1 -C8 166.00 3.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
[Mn(C13H10BrN2O)2]NO3 | Dx = 1.734 Mg m−3 |
Mr = 697.23 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P42/n | Cell parameters from 8655 reflections |
Hall symbol: -P 4bc | θ = 2.3–21.7° |
a = 17.608 (3) Å | µ = 3.53 mm−1 |
c = 17.224 (3) Å | T = 298 K |
V = 5340.2 (16) Å3 | Block, brown |
Z = 8 | 0.23 × 0.21 × 0.17 mm |
F(000) = 2768 |
Bruker SMART CCD area-detector diffractometer | 6135 independent reflections |
Radiation source: fine-focus sealed tube | 3995 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.067 |
ω scans | θmax = 27.5°, θmin = 1.6° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −22→22 |
Tmin = 0.466, Tmax = 0.548 | k = −22→22 |
60512 measured reflections | l = −22→22 |
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)] = 0.046 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.125 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0504P)2 + 7.176P] where P = (Fo2 + 2Fc2)/3 |
6135 reflections | (Δ/σ)max < 0.001 |
380 parameters | Δρmax = 0.90 e Å−3 |
36 restraints | Δρmin = −0.66 e Å−3 |
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 | Occ. (<1) | |
Mn1 | 0.49193 (3) | 0.67507 (3) | 0.23975 (3) | 0.03109 (14) | |
Br1 | 0.64021 (4) | 0.67760 (4) | 0.63262 (3) | 0.0830 (2) | |
Br2 | 0.59045 (3) | 0.64660 (3) | −0.17137 (3) | 0.06481 (17) | |
O1 | 0.58272 (16) | 0.70387 (16) | 0.28947 (17) | 0.0498 (7) | |
O2 | 0.54479 (16) | 0.60704 (15) | 0.17321 (16) | 0.0478 (7) | |
O3 | 0.3606 (17) | 0.8085 (18) | 0.0208 (19) | 0.105 (7) | 0.51 (5) |
O4 | 0.4357 (17) | 0.9011 (8) | 0.0417 (13) | 0.111 (6) | 0.51 (5) |
O5 | 0.4428 (16) | 0.8397 (16) | −0.0612 (10) | 0.092 (6) | 0.51 (5) |
O3' | 0.365 (2) | 0.7977 (19) | −0.0047 (18) | 0.091 (6) | 0.49 (5) |
O4' | 0.4057 (15) | 0.8877 (15) | 0.0624 (12) | 0.109 (7) | 0.49 (5) |
O5' | 0.4578 (16) | 0.862 (2) | −0.0454 (18) | 0.136 (10) | 0.49 (5) |
N1 | 0.47677 (18) | 0.59266 (18) | 0.30850 (19) | 0.0409 (7) | |
N2 | 0.39661 (19) | 0.63972 (19) | 0.19428 (19) | 0.0447 (8) | |
N3 | 0.50885 (18) | 0.75980 (17) | 0.17439 (18) | 0.0411 (8) | |
N4 | 0.43491 (18) | 0.74906 (18) | 0.30143 (19) | 0.0420 (8) | |
N5 | 0.4109 (2) | 0.8498 (3) | 0.0021 (3) | 0.0657 (11) | |
C1 | 0.5570 (2) | 0.6395 (2) | 0.4103 (2) | 0.0428 (9) | |
C2 | 0.5924 (2) | 0.6960 (2) | 0.3643 (2) | 0.0431 (9) | |
C3 | 0.6424 (2) | 0.7455 (2) | 0.4027 (3) | 0.0544 (11) | |
H3 | 0.6676 | 0.7827 | 0.3743 | 0.065* | |
C4 | 0.6549 (3) | 0.7401 (3) | 0.4811 (3) | 0.0581 (12) | |
H4 | 0.6874 | 0.7744 | 0.5054 | 0.070* | |
C5 | 0.6197 (3) | 0.6841 (3) | 0.5242 (3) | 0.0527 (11) | |
C6 | 0.5719 (2) | 0.6340 (2) | 0.4901 (3) | 0.0493 (10) | |
H6 | 0.5490 | 0.5960 | 0.5195 | 0.059* | |
C7 | 0.5056 (2) | 0.5848 (2) | 0.3760 (2) | 0.0445 (10) | |
H7 | 0.4929 | 0.5418 | 0.4046 | 0.053* | |
C8 | 0.4265 (3) | 0.5343 (2) | 0.2774 (3) | 0.0508 (11) | |
H8A | 0.3984 | 0.5104 | 0.3192 | 0.061* | |
H8B | 0.4559 | 0.4956 | 0.2510 | 0.061* | |
C9 | 0.3728 (2) | 0.5717 (2) | 0.2216 (2) | 0.0470 (10) | |
C10 | 0.3051 (3) | 0.5410 (3) | 0.1991 (3) | 0.0626 (13) | |
H10 | 0.2892 | 0.4945 | 0.2190 | 0.075* | |
C11 | 0.2605 (3) | 0.5798 (3) | 0.1465 (3) | 0.0729 (15) | |
H11 | 0.2141 | 0.5598 | 0.1306 | 0.088* | |
C12 | 0.2851 (3) | 0.6476 (3) | 0.1182 (3) | 0.0710 (15) | |
H12 | 0.2560 | 0.6739 | 0.0821 | 0.085* | |
C13 | 0.3530 (3) | 0.6768 (3) | 0.1431 (3) | 0.0576 (12) | |
H13 | 0.3692 | 0.7234 | 0.1240 | 0.069* | |
C14 | 0.5478 (2) | 0.6906 (2) | 0.0617 (2) | 0.0415 (9) | |
C15 | 0.5535 (2) | 0.6183 (2) | 0.0986 (2) | 0.0423 (9) | |
C16 | 0.5720 (3) | 0.5567 (2) | 0.0502 (3) | 0.0557 (11) | |
H16 | 0.5769 | 0.5088 | 0.0723 | 0.067* | |
C17 | 0.5831 (3) | 0.5643 (3) | −0.0278 (3) | 0.0585 (12) | |
H17 | 0.5955 | 0.5221 | −0.0577 | 0.070* | |
C18 | 0.5759 (2) | 0.6351 (3) | −0.0625 (2) | 0.0495 (10) | |
C19 | 0.5596 (2) | 0.6974 (2) | −0.0187 (2) | 0.0459 (10) | |
H19 | 0.5563 | 0.7449 | −0.0422 | 0.055* | |
C20 | 0.5326 (2) | 0.7587 (2) | 0.1044 (2) | 0.0423 (9) | |
H20 | 0.5404 | 0.8049 | 0.0796 | 0.051* | |
C21 | 0.4996 (3) | 0.8324 (2) | 0.2143 (2) | 0.0483 (10) | |
H21A | 0.4820 | 0.8709 | 0.1783 | 0.058* | |
H21B | 0.5478 | 0.8489 | 0.2359 | 0.058* | |
C22 | 0.4428 (2) | 0.8214 (2) | 0.2776 (2) | 0.0452 (10) | |
C23 | 0.4009 (3) | 0.8789 (3) | 0.3093 (3) | 0.0603 (12) | |
H23 | 0.4061 | 0.9283 | 0.2908 | 0.072* | |
C24 | 0.3509 (3) | 0.8633 (3) | 0.3686 (3) | 0.0690 (14) | |
H24 | 0.3221 | 0.9018 | 0.3911 | 0.083* | |
C25 | 0.3445 (3) | 0.7899 (3) | 0.3939 (3) | 0.0655 (13) | |
H25 | 0.3120 | 0.7780 | 0.4347 | 0.079* | |
C26 | 0.3859 (3) | 0.7344 (3) | 0.3589 (3) | 0.0526 (11) | |
H26 | 0.3799 | 0.6845 | 0.3755 | 0.063* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0339 (3) | 0.0276 (3) | 0.0318 (3) | −0.0014 (2) | 0.0009 (2) | 0.0054 (2) |
Br1 | 0.0910 (4) | 0.1053 (5) | 0.0526 (3) | 0.0109 (3) | −0.0146 (3) | −0.0164 (3) |
Br2 | 0.0769 (4) | 0.0714 (3) | 0.0461 (3) | −0.0089 (3) | 0.0071 (2) | −0.0095 (2) |
O1 | 0.0453 (16) | 0.0540 (18) | 0.0502 (17) | −0.0099 (13) | −0.0031 (13) | 0.0125 (14) |
O2 | 0.0541 (17) | 0.0412 (16) | 0.0482 (17) | 0.0065 (13) | 0.0055 (13) | 0.0086 (13) |
O3 | 0.066 (9) | 0.135 (19) | 0.113 (18) | −0.010 (9) | 0.036 (12) | 0.048 (11) |
O4 | 0.121 (10) | 0.088 (7) | 0.123 (9) | 0.016 (6) | −0.036 (7) | 0.000 (6) |
O5 | 0.117 (14) | 0.092 (11) | 0.067 (8) | 0.035 (8) | 0.026 (7) | 0.026 (7) |
O3' | 0.091 (15) | 0.098 (9) | 0.085 (13) | −0.020 (9) | −0.003 (8) | −0.008 (10) |
O4' | 0.094 (12) | 0.135 (13) | 0.100 (10) | 0.029 (9) | −0.023 (8) | −0.047 (9) |
O5' | 0.081 (10) | 0.14 (2) | 0.19 (2) | 0.022 (10) | 0.065 (15) | 0.097 (15) |
N1 | 0.0424 (18) | 0.0374 (18) | 0.0430 (18) | −0.0043 (14) | 0.0018 (15) | 0.0049 (14) |
N2 | 0.0424 (19) | 0.048 (2) | 0.0436 (18) | 0.0001 (15) | 0.0001 (15) | 0.0005 (16) |
N3 | 0.0470 (19) | 0.0331 (17) | 0.0431 (19) | −0.0001 (14) | 0.0024 (15) | 0.0039 (14) |
N4 | 0.0407 (19) | 0.044 (2) | 0.0412 (18) | −0.0039 (15) | 0.0012 (15) | 0.0006 (15) |
N5 | 0.054 (3) | 0.070 (3) | 0.073 (3) | 0.013 (2) | −0.009 (3) | 0.020 (3) |
C1 | 0.043 (2) | 0.041 (2) | 0.045 (2) | 0.0025 (18) | −0.0001 (18) | 0.0030 (18) |
C2 | 0.039 (2) | 0.038 (2) | 0.052 (2) | 0.0022 (17) | 0.0003 (18) | 0.0013 (18) |
C3 | 0.047 (3) | 0.047 (3) | 0.069 (3) | −0.006 (2) | −0.006 (2) | 0.001 (2) |
C4 | 0.047 (3) | 0.059 (3) | 0.069 (3) | 0.001 (2) | −0.013 (2) | −0.017 (2) |
C5 | 0.048 (3) | 0.062 (3) | 0.047 (2) | 0.011 (2) | −0.006 (2) | −0.008 (2) |
C6 | 0.050 (3) | 0.049 (3) | 0.049 (2) | 0.007 (2) | 0.001 (2) | 0.001 (2) |
C7 | 0.048 (2) | 0.039 (2) | 0.046 (2) | 0.0005 (18) | 0.0038 (19) | 0.0063 (18) |
C8 | 0.059 (3) | 0.037 (2) | 0.056 (3) | −0.0104 (19) | −0.002 (2) | 0.0039 (19) |
C9 | 0.048 (2) | 0.045 (2) | 0.048 (2) | −0.0052 (19) | 0.0023 (19) | −0.0033 (19) |
C10 | 0.057 (3) | 0.058 (3) | 0.073 (3) | −0.011 (2) | 0.000 (3) | −0.007 (3) |
C11 | 0.050 (3) | 0.079 (4) | 0.090 (4) | −0.008 (3) | −0.018 (3) | −0.008 (3) |
C12 | 0.061 (3) | 0.075 (4) | 0.077 (4) | 0.006 (3) | −0.021 (3) | 0.003 (3) |
C13 | 0.053 (3) | 0.060 (3) | 0.059 (3) | 0.003 (2) | −0.008 (2) | 0.005 (2) |
C14 | 0.042 (2) | 0.039 (2) | 0.044 (2) | −0.0001 (17) | 0.0021 (17) | 0.0001 (17) |
C15 | 0.040 (2) | 0.042 (2) | 0.045 (2) | −0.0029 (17) | 0.0010 (18) | −0.0010 (18) |
C16 | 0.066 (3) | 0.038 (2) | 0.063 (3) | 0.000 (2) | 0.004 (2) | −0.001 (2) |
C17 | 0.069 (3) | 0.051 (3) | 0.056 (3) | −0.001 (2) | 0.008 (2) | −0.013 (2) |
C18 | 0.050 (3) | 0.054 (3) | 0.044 (2) | −0.007 (2) | 0.0024 (19) | −0.003 (2) |
C19 | 0.046 (2) | 0.043 (2) | 0.048 (2) | −0.0025 (18) | 0.0051 (19) | 0.0023 (19) |
C20 | 0.047 (2) | 0.038 (2) | 0.043 (2) | −0.0007 (18) | 0.0007 (18) | 0.0073 (17) |
C21 | 0.066 (3) | 0.034 (2) | 0.045 (2) | −0.005 (2) | 0.004 (2) | −0.0015 (18) |
C22 | 0.051 (2) | 0.040 (2) | 0.044 (2) | −0.0035 (19) | −0.0023 (19) | −0.0015 (18) |
C23 | 0.069 (3) | 0.042 (2) | 0.070 (3) | 0.005 (2) | 0.003 (3) | −0.007 (2) |
C24 | 0.059 (3) | 0.067 (3) | 0.081 (4) | 0.008 (3) | 0.016 (3) | −0.017 (3) |
C25 | 0.062 (3) | 0.068 (3) | 0.067 (3) | −0.004 (3) | 0.018 (3) | −0.007 (3) |
C26 | 0.054 (3) | 0.050 (3) | 0.054 (3) | −0.007 (2) | 0.007 (2) | −0.001 (2) |
Mn1—O1 | 1.883 (3) | C7—H7 | 0.9300 |
Mn1—N1 | 1.892 (3) | C8—C9 | 1.500 (6) |
Mn1—N3 | 1.893 (3) | C8—H8A | 0.9700 |
Mn1—O2 | 1.901 (3) | C8—H8B | 0.9700 |
Mn1—N2 | 1.954 (3) | C9—C10 | 1.365 (6) |
Mn1—N4 | 1.958 (3) | C10—C11 | 1.380 (7) |
Br1—C5 | 1.905 (4) | C10—H10 | 0.9300 |
Br2—C18 | 1.903 (4) | C11—C12 | 1.360 (8) |
O1—C2 | 1.307 (5) | C11—H11 | 0.9300 |
O2—C15 | 1.309 (5) | C12—C13 | 1.371 (7) |
O3—N5 | 1.191 (10) | C12—H12 | 0.9300 |
O4—N5 | 1.212 (10) | C13—H13 | 0.9300 |
O5—N5 | 1.240 (10) | C14—C19 | 1.405 (6) |
O3'—N5 | 1.229 (11) | C14—C15 | 1.426 (5) |
O4'—N5 | 1.237 (10) | C14—C20 | 1.432 (5) |
O5'—N5 | 1.182 (11) | C15—C16 | 1.406 (6) |
N1—C7 | 1.276 (5) | C16—C17 | 1.366 (6) |
N1—C8 | 1.457 (5) | C16—H16 | 0.9300 |
N2—C13 | 1.338 (5) | C17—C18 | 1.388 (6) |
N2—C9 | 1.354 (5) | C17—H17 | 0.9300 |
N3—C20 | 1.276 (5) | C18—C19 | 1.363 (6) |
N3—C21 | 1.461 (5) | C19—H19 | 0.9300 |
N4—C26 | 1.339 (5) | C20—H20 | 0.9300 |
N4—C22 | 1.344 (5) | C21—C22 | 1.493 (6) |
C1—C6 | 1.404 (6) | C21—H21A | 0.9700 |
C1—C2 | 1.417 (6) | C21—H21B | 0.9700 |
C1—C7 | 1.448 (6) | C22—C23 | 1.368 (6) |
C2—C3 | 1.404 (6) | C23—C24 | 1.377 (7) |
C3—C4 | 1.372 (7) | C23—H23 | 0.9300 |
C3—H3 | 0.9300 | C24—C25 | 1.369 (7) |
C4—C5 | 1.382 (7) | C24—H24 | 0.9300 |
C4—H4 | 0.9300 | C25—C26 | 1.359 (6) |
C5—C6 | 1.354 (6) | C25—H25 | 0.9300 |
C6—H6 | 0.9300 | C26—H26 | 0.9300 |
O1—Mn1—N1 | 92.39 (13) | N1—C8—H8A | 110.1 |
O1—Mn1—N3 | 85.68 (13) | C9—C8—H8A | 110.1 |
N1—Mn1—N3 | 177.65 (14) | N1—C8—H8B | 110.1 |
O1—Mn1—O2 | 91.62 (13) | C9—C8—H8B | 110.1 |
N1—Mn1—O2 | 87.88 (13) | H8A—C8—H8B | 108.4 |
N3—Mn1—O2 | 93.50 (13) | N2—C9—C10 | 121.5 (4) |
O1—Mn1—N2 | 175.77 (13) | N2—C9—C8 | 114.6 (4) |
N1—Mn1—N2 | 83.41 (14) | C10—C9—C8 | 124.0 (4) |
N3—Mn1—N2 | 98.51 (14) | C9—C10—C11 | 119.1 (5) |
O2—Mn1—N2 | 88.75 (13) | C9—C10—H10 | 120.4 |
O1—Mn1—N4 | 90.54 (13) | C11—C10—H10 | 120.4 |
N1—Mn1—N4 | 95.65 (14) | C12—C11—C10 | 119.3 (5) |
N3—Mn1—N4 | 83.05 (14) | C12—C11—H11 | 120.4 |
O2—Mn1—N4 | 175.78 (13) | C10—C11—H11 | 120.4 |
N2—Mn1—N4 | 89.37 (14) | C11—C12—C13 | 119.7 (5) |
C2—O1—Mn1 | 122.0 (3) | C11—C12—H12 | 120.2 |
C15—O2—Mn1 | 123.6 (2) | C13—C12—H12 | 120.2 |
C7—N1—C8 | 120.0 (3) | N2—C13—C12 | 121.6 (5) |
C7—N1—Mn1 | 126.7 (3) | N2—C13—H13 | 119.2 |
C8—N1—Mn1 | 113.4 (3) | C12—C13—H13 | 119.2 |
C13—N2—C9 | 118.9 (4) | C19—C14—C15 | 120.4 (4) |
C13—N2—Mn1 | 126.9 (3) | C19—C14—C20 | 117.5 (4) |
C9—N2—Mn1 | 114.1 (3) | C15—C14—C20 | 122.1 (4) |
C20—N3—C21 | 119.6 (3) | O2—C15—C16 | 119.5 (4) |
C20—N3—Mn1 | 127.0 (3) | O2—C15—C14 | 124.4 (4) |
C21—N3—Mn1 | 113.1 (2) | C16—C15—C14 | 116.1 (4) |
C26—N4—C22 | 118.3 (4) | C17—C16—C15 | 122.8 (4) |
C26—N4—Mn1 | 127.2 (3) | C17—C16—H16 | 118.6 |
C22—N4—Mn1 | 114.3 (3) | C15—C16—H16 | 118.6 |
O5'—N5—O3 | 144.9 (15) | C16—C17—C18 | 119.9 (4) |
O5'—N5—O4 | 90.1 (13) | C16—C17—H17 | 120.0 |
O3—N5—O4 | 124.8 (11) | C18—C17—H17 | 120.0 |
O5'—N5—O3' | 122.1 (12) | C19—C18—C17 | 120.2 (4) |
O4—N5—O3' | 147.8 (12) | C19—C18—Br2 | 119.2 (3) |
O5'—N5—O4' | 122.2 (11) | C17—C18—Br2 | 120.5 (3) |
O3—N5—O4' | 92.8 (13) | C18—C19—C14 | 120.5 (4) |
O3'—N5—O4' | 115.7 (11) | C18—C19—H19 | 119.7 |
O3—N5—O5 | 119.1 (11) | C14—C19—H19 | 119.7 |
O4—N5—O5 | 116.1 (10) | N3—C20—C14 | 124.0 (4) |
O3'—N5—O5 | 96.1 (14) | N3—C20—H20 | 118.0 |
O4'—N5—O5 | 148.1 (13) | C14—C20—H20 | 118.0 |
C6—C1—C2 | 121.0 (4) | N3—C21—C22 | 107.7 (3) |
C6—C1—C7 | 118.0 (4) | N3—C21—H21A | 110.2 |
C2—C1—C7 | 121.0 (4) | C22—C21—H21A | 110.2 |
O1—C2—C3 | 118.7 (4) | N3—C21—H21B | 110.2 |
O1—C2—C1 | 124.6 (4) | C22—C21—H21B | 110.2 |
C3—C2—C1 | 116.7 (4) | H21A—C21—H21B | 108.5 |
C4—C3—C2 | 121.4 (4) | N4—C22—C23 | 121.6 (4) |
C4—C3—H3 | 119.3 | N4—C22—C21 | 114.6 (4) |
C2—C3—H3 | 119.3 | C23—C22—C21 | 123.8 (4) |
C3—C4—C5 | 120.5 (4) | C22—C23—C24 | 119.5 (5) |
C3—C4—H4 | 119.8 | C22—C23—H23 | 120.2 |
C5—C4—H4 | 119.8 | C24—C23—H23 | 120.2 |
C6—C5—C4 | 120.7 (4) | C25—C24—C23 | 118.5 (5) |
C6—C5—Br1 | 120.2 (4) | C25—C24—H24 | 120.7 |
C4—C5—Br1 | 119.0 (3) | C23—C24—H24 | 120.7 |
C5—C6—C1 | 119.7 (4) | C26—C25—C24 | 119.5 (5) |
C5—C6—H6 | 120.1 | C26—C25—H25 | 120.2 |
C1—C6—H6 | 120.1 | C24—C25—H25 | 120.2 |
N1—C7—C1 | 123.2 (4) | N4—C26—C25 | 122.4 (4) |
N1—C7—H7 | 118.4 | N4—C26—H26 | 118.8 |
C1—C7—H7 | 118.4 | C25—C26—H26 | 118.8 |
N1—C8—C9 | 108.0 (3) | ||
N1—Mn1—O1—C2 | −34.1 (3) | C7—C1—C6—C5 | 180.0 (4) |
N3—Mn1—O1—C2 | 144.6 (3) | C8—N1—C7—C1 | 178.9 (4) |
O2—Mn1—O1—C2 | −122.0 (3) | Mn1—N1—C7—C1 | −1.1 (6) |
N4—Mn1—O1—C2 | 61.6 (3) | C6—C1—C7—N1 | 166.2 (4) |
O1—Mn1—O2—C15 | −110.4 (3) | C2—C1—C7—N1 | −15.0 (6) |
N1—Mn1—O2—C15 | 157.3 (3) | C7—N1—C8—C9 | 152.0 (4) |
N3—Mn1—O2—C15 | −24.6 (3) | Mn1—N1—C8—C9 | −28.0 (4) |
N2—Mn1—O2—C15 | 73.8 (3) | C13—N2—C9—C10 | −1.1 (6) |
O1—Mn1—N1—C7 | 21.1 (4) | Mn1—N2—C9—C10 | 176.2 (4) |
O2—Mn1—N1—C7 | 112.6 (4) | C13—N2—C9—C8 | 178.9 (4) |
N2—Mn1—N1—C7 | −158.4 (4) | Mn1—N2—C9—C8 | −3.8 (5) |
N4—Mn1—N1—C7 | −69.7 (4) | N1—C8—C9—N2 | 20.1 (5) |
O1—Mn1—N1—C8 | −158.9 (3) | N1—C8—C9—C10 | −159.9 (4) |
N3—Mn1—N1—C8 | 166 (3) | N2—C9—C10—C11 | 0.9 (7) |
O2—Mn1—N1—C8 | −67.3 (3) | C8—C9—C10—C11 | −179.1 (5) |
N2—Mn1—N1—C8 | 21.6 (3) | C9—C10—C11—C12 | 0.2 (8) |
N4—Mn1—N1—C8 | 110.3 (3) | C10—C11—C12—C13 | −1.0 (9) |
N1—Mn1—N2—C13 | 167.2 (4) | C9—N2—C13—C12 | 0.3 (7) |
N3—Mn1—N2—C13 | −11.4 (4) | Mn1—N2—C13—C12 | −176.7 (4) |
O2—Mn1—N2—C13 | −104.8 (4) | C11—C12—C13—N2 | 0.8 (8) |
N4—Mn1—N2—C13 | 71.5 (4) | Mn1—O2—C15—C16 | −160.7 (3) |
N1—Mn1—N2—C9 | −9.9 (3) | Mn1—O2—C15—C14 | 21.3 (5) |
N3—Mn1—N2—C9 | 171.5 (3) | C19—C14—C15—O2 | 178.7 (4) |
O2—Mn1—N2—C9 | 78.1 (3) | C20—C14—C15—O2 | 0.8 (6) |
N4—Mn1—N2—C9 | −105.6 (3) | C19—C14—C15—C16 | 0.7 (6) |
O1—Mn1—N3—C20 | 104.6 (4) | C20—C14—C15—C16 | −177.3 (4) |
O2—Mn1—N3—C20 | 13.3 (4) | O2—C15—C16—C17 | −179.0 (4) |
N2—Mn1—N3—C20 | −76.0 (4) | C14—C15—C16—C17 | −0.8 (7) |
N4—Mn1—N3—C20 | −164.3 (4) | C15—C16—C17—C18 | −0.3 (7) |
O1—Mn1—N3—C21 | −69.2 (3) | C16—C17—C18—C19 | 1.6 (7) |
O2—Mn1—N3—C21 | −160.6 (3) | C16—C17—C18—Br2 | −179.6 (4) |
N2—Mn1—N3—C21 | 110.2 (3) | C17—C18—C19—C14 | −1.8 (7) |
N4—Mn1—N3—C21 | 21.9 (3) | Br2—C18—C19—C14 | 179.4 (3) |
O1—Mn1—N4—C26 | −108.8 (4) | C15—C14—C19—C18 | 0.6 (6) |
N1—Mn1—N4—C26 | −16.4 (4) | C20—C14—C19—C18 | 178.7 (4) |
N3—Mn1—N4—C26 | 165.6 (4) | C21—N3—C20—C14 | 176.1 (4) |
N2—Mn1—N4—C26 | 66.9 (4) | Mn1—N3—C20—C14 | 2.7 (6) |
O1—Mn1—N4—C22 | 76.8 (3) | C19—C14—C20—N3 | 168.2 (4) |
N1—Mn1—N4—C22 | 169.3 (3) | C15—C14—C20—N3 | −13.8 (6) |
N3—Mn1—N4—C22 | −8.8 (3) | C20—N3—C21—C22 | 156.1 (4) |
N2—Mn1—N4—C22 | −107.4 (3) | Mn1—N3—C21—C22 | −29.5 (4) |
Mn1—O1—C2—C3 | −152.4 (3) | C26—N4—C22—C23 | −1.7 (6) |
Mn1—O1—C2—C1 | 29.1 (5) | Mn1—N4—C22—C23 | 173.2 (3) |
C6—C1—C2—O1 | 178.5 (4) | C26—N4—C22—C21 | 179.0 (4) |
C7—C1—C2—O1 | −0.2 (6) | Mn1—N4—C22—C21 | −6.1 (4) |
C6—C1—C2—C3 | −0.1 (6) | N3—C21—C22—N4 | 22.6 (5) |
C7—C1—C2—C3 | −178.8 (4) | N3—C21—C22—C23 | −156.7 (4) |
O1—C2—C3—C4 | 180.0 (4) | N4—C22—C23—C24 | 2.1 (7) |
C1—C2—C3—C4 | −1.3 (6) | C21—C22—C23—C24 | −178.7 (5) |
C2—C3—C4—C5 | 1.6 (7) | C22—C23—C24—C25 | −0.4 (8) |
C3—C4—C5—C6 | −0.4 (7) | C23—C24—C25—C26 | −1.5 (8) |
C3—C4—C5—Br1 | 178.8 (3) | C22—N4—C26—C25 | −0.3 (7) |
C4—C5—C6—C1 | −1.0 (7) | Mn1—N4—C26—C25 | −174.5 (4) |
Br1—C5—C6—C1 | 179.8 (3) | C24—C25—C26—N4 | 1.9 (8) |
C2—C1—C6—C5 | 1.2 (6) |