The crystal structure of the title compound, [Mn(C2H8N2)3]2[Sb2Se5], consists of discrete [Mn(en)3]2+ complex cations and [Sb2Se5]4− anions. There are two crystallographically independent cations and two crystallographically independent anions in the asymmetric unit. The cations occupy general positions whereas the anions are each located on a twofold axis. Between the Se atoms of the anions and the H atoms of the amino groups, short intermolecular distances are observed, which indicate hydrogen bonding.
Supporting information
CCDC reference: 206742
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.009 Å
- R factor = 0.030
- wR factor = 0.075
- Data-to-parameter ratio = 23.2
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
REFLT_03
From the CIF: _diffrn_reflns_theta_max 27.01
From the CIF: _reflns_number_total 6991
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 7542
Completeness (_total/calc) 92.69%
Alert C: < 95% complete
PLAT_420 Alert C D-H Without Acceptor N(4) - H(7N) ?
PLAT_420 Alert C D-H Without Acceptor N(4) - H(8N) ?
PLAT_420 Alert C D-H Without Acceptor N(5) - H(9N) ?
PLAT_420 Alert C D-H Without Acceptor N(10) - H(20N) ?
PLAT_420 Alert C D-H Without Acceptor N(11) - H(21N) ?
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
6 Alert Level C = Please check
Data collection: IPDS Program Package (Stoe & Cie, 1998); cell refinement: IPDS Program Package; data reduction: IPDS Program Package; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL (Bruker, 1998); software used to prepare material for publication: CIFTAB in SHELXTL.
Bis[tris(1,2-ethanediamine-
κ2N,
N')manganese]
pentaselenodiantimonate(III)
top
Crystal data top
[Mn(C2H8N2)3]2[Sb2Se5] | F(000) = 2104 |
Mr = 1108.80 | Dx = 2.137 Mg m−3 |
Monoclinic, P2/n | Mo Kα radiation, λ = 0.71073 Å |
a = 19.909 (3) Å | Cell parameters from 7997 reflections |
b = 9.041 (1) Å | θ = 2–28° |
c = 20.015 (3) Å | µ = 7.57 mm−1 |
β = 106.928 (17)° | T = 293 K |
V = 3446.5 (8) Å3 | Polyhedron, orange |
Z = 4 | 0.11 × 0.08 × 0.06 mm |
Data collection top
Stoe IPDS diffractometer | 6991 independent reflections |
Radiation source: fine-focus sealed tube | 6407 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.055 |
φ scans | θmax = 27.0°, θmin = 2.1° |
Absorption correction: numerical (X-SHAPE; Stoe & Cie, 1998) | h = −25→25 |
Tmin = 0.476, Tmax = 0.625 | k = −11→11 |
29806 measured reflections | l = −24→24 |
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)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.075 | w = 1/[σ2(Fo2) + (0.0493P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
6991 reflections | Δρmax = 0.66 e Å−3 |
301 parameters | Δρmin = −0.96 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: 0.00151 (18) |
Special details top
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 | |
Sb1 | 0.655386 (17) | 0.05535 (3) | 0.75721 (2) | 0.03145 (9) | |
Se1 | 0.7500 | −0.13853 (7) | 0.7500 | 0.03065 (15) | |
Se2 | 0.63283 (3) | −0.02789 (6) | 0.86844 (3) | 0.03416 (12) | |
Se3 | 0.54943 (3) | −0.03463 (9) | 0.66379 (3) | 0.05375 (19) | |
Sb2 | 0.246232 (17) | 0.57763 (3) | 0.654773 (17) | 0.02763 (9) | |
Se4 | 0.2500 | 0.37468 (7) | 0.7500 | 0.02973 (15) | |
Se5 | 0.36201 (3) | 0.54507 (6) | 0.63220 (3) | 0.03678 (13) | |
Se6 | 0.16176 (3) | 0.46609 (7) | 0.54806 (3) | 0.04270 (14) | |
Mn1 | −0.02795 (4) | 0.50839 (8) | 0.66504 (4) | 0.02794 (16) | |
N1 | 0.0683 (2) | 0.3673 (5) | 0.6995 (3) | 0.0460 (12) | |
H1N | 0.1017 | 0.4034 | 0.6818 | 0.055* | |
H2N | 0.0851 | 0.3687 | 0.7464 | 0.055* | |
C1 | 0.0514 (3) | 0.2140 (6) | 0.6752 (3) | 0.0428 (13) | |
H1A | 0.0263 | 0.1651 | 0.7039 | 0.051* | |
H1B | 0.0943 | 0.1593 | 0.6790 | 0.051* | |
C2 | 0.0066 (3) | 0.2177 (5) | 0.6002 (3) | 0.0417 (12) | |
H2A | 0.0322 | 0.2641 | 0.5714 | 0.050* | |
H2B | −0.0054 | 0.1177 | 0.5833 | 0.050* | |
N2 | −0.0576 (2) | 0.3018 (4) | 0.5958 (2) | 0.0361 (10) | |
H3N | −0.0878 | 0.2455 | 0.6105 | 0.043* | |
H4N | −0.0785 | 0.3286 | 0.5513 | 0.043* | |
N3 | −0.1410 (2) | 0.5785 (5) | 0.6401 (3) | 0.0386 (10) | |
H5N | −0.1437 | 0.6776 | 0.6430 | 0.046* | |
H6N | −0.1645 | 0.5511 | 0.5962 | 0.046* | |
C3 | −0.1725 (3) | 0.5082 (7) | 0.6901 (4) | 0.0489 (15) | |
H3A | −0.1819 | 0.4048 | 0.6779 | 0.059* | |
H3B | −0.2168 | 0.5559 | 0.6876 | 0.059* | |
C4 | −0.1245 (4) | 0.5199 (8) | 0.7623 (4) | 0.0554 (16) | |
H4A | −0.1160 | 0.6232 | 0.7751 | 0.066* | |
H4B | −0.1457 | 0.4736 | 0.7948 | 0.066* | |
N4 | −0.0570 (3) | 0.4457 (6) | 0.7658 (3) | 0.0477 (12) | |
H7N | −0.0616 | 0.3470 | 0.7683 | 0.057* | |
H8N | −0.0232 | 0.4760 | 0.8039 | 0.057* | |
N5 | 0.0211 (2) | 0.7218 (5) | 0.7160 (2) | 0.0361 (10) | |
H9N | −0.0126 | 0.7871 | 0.7174 | 0.043* | |
H10N | 0.0478 | 0.7044 | 0.7599 | 0.043* | |
C5 | 0.0648 (3) | 0.7817 (6) | 0.6736 (3) | 0.0423 (13) | |
H5A | 0.0769 | 0.8837 | 0.6868 | 0.051* | |
H5B | 0.1080 | 0.7254 | 0.6831 | 0.051* | |
C6 | 0.0275 (3) | 0.7748 (6) | 0.5980 (3) | 0.0430 (13) | |
H6A | −0.0133 | 0.8391 | 0.5876 | 0.052* | |
H6B | 0.0582 | 0.8095 | 0.5716 | 0.052* | |
N6 | 0.0050 (2) | 0.6227 (4) | 0.5770 (2) | 0.0355 (9) | |
H11N | 0.0406 | 0.5723 | 0.5683 | 0.043* | |
H12N | −0.0313 | 0.6238 | 0.5378 | 0.043* | |
Mn2 | 0.66301 (4) | −0.02505 (8) | 0.47260 (4) | 0.02940 (16) | |
N7 | 0.5887 (2) | −0.2209 (5) | 0.4371 (3) | 0.0425 (11) | |
H13N | 0.5452 | −0.1883 | 0.4148 | 0.051* | |
H14N | 0.6036 | −0.2782 | 0.4076 | 0.051* | |
C7 | 0.5874 (3) | −0.3068 (6) | 0.4992 (3) | 0.0455 (13) | |
H7A | 0.5683 | −0.4045 | 0.4852 | 0.055* | |
H7B | 0.5576 | −0.2579 | 0.5231 | 0.055* | |
C8 | 0.6600 (3) | −0.3198 (6) | 0.5471 (3) | 0.0452 (13) | |
H8A | 0.6595 | −0.3768 | 0.5880 | 0.054* | |
H8B | 0.6896 | −0.3708 | 0.5237 | 0.054* | |
N8 | 0.6881 (3) | −0.1708 (5) | 0.5682 (3) | 0.0478 (12) | |
H15N | 0.7349 | −0.1754 | 0.5878 | 0.057* | |
H16N | 0.6686 | −0.1332 | 0.5999 | 0.057* | |
N9 | 0.5801 (2) | 0.1067 (5) | 0.5052 (2) | 0.0364 (9) | |
H17N | 0.5416 | 0.1169 | 0.4684 | 0.044* | |
H18N | 0.5677 | 0.0573 | 0.5388 | 0.044* | |
C9 | 0.6071 (3) | 0.2549 (6) | 0.5316 (3) | 0.0448 (14) | |
H9A | 0.5814 | 0.2923 | 0.5625 | 0.054* | |
H9B | 0.6003 | 0.3231 | 0.4928 | 0.054* | |
C10 | 0.6836 (3) | 0.2442 (6) | 0.5702 (3) | 0.0443 (13) | |
H10A | 0.7018 | 0.3417 | 0.5860 | 0.053* | |
H10B | 0.6900 | 0.1816 | 0.6110 | 0.053* | |
N10 | 0.7219 (2) | 0.1825 (5) | 0.5247 (3) | 0.0396 (10) | |
H19N | 0.7660 | 0.1587 | 0.5498 | 0.047* | |
H20N | 0.7243 | 0.2491 | 0.4921 | 0.047* | |
N11 | 0.7591 (3) | −0.1061 (6) | 0.4433 (3) | 0.0523 (13) | |
H21N | 0.7984 | −0.0865 | 0.4781 | 0.063* | |
H22N | 0.7564 | −0.2045 | 0.4362 | 0.063* | |
C11 | 0.7612 (3) | −0.0298 (8) | 0.3796 (4) | 0.0541 (16) | |
H11A | 0.7928 | −0.0816 | 0.3588 | 0.065* | |
H11B | 0.7791 | 0.0696 | 0.3911 | 0.065* | |
C12 | 0.6899 (4) | −0.0226 (8) | 0.3284 (4) | 0.0551 (16) | |
H12A | 0.6921 | 0.0320 | 0.2874 | 0.066* | |
H12B | 0.6735 | −0.1218 | 0.3139 | 0.066* | |
N12 | 0.6407 (3) | 0.0497 (5) | 0.3594 (2) | 0.0381 (10) | |
H23N | 0.5964 | 0.0259 | 0.3352 | 0.046* | |
H24N | 0.6455 | 0.1485 | 0.3577 | 0.046* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Sb1 | 0.02897 (17) | 0.02431 (14) | 0.0420 (2) | 0.00189 (11) | 0.01182 (13) | 0.00511 (12) |
Se1 | 0.0251 (3) | 0.0339 (3) | 0.0343 (4) | 0.000 | 0.0107 (3) | 0.000 |
Se2 | 0.0313 (2) | 0.0391 (3) | 0.0333 (3) | 0.0014 (2) | 0.0114 (2) | −0.0070 (2) |
Se3 | 0.0251 (3) | 0.0984 (6) | 0.0320 (4) | 0.0020 (3) | −0.0007 (2) | 0.0155 (3) |
Sb2 | 0.03206 (17) | 0.02364 (14) | 0.02782 (19) | 0.00404 (11) | 0.00969 (12) | −0.00058 (11) |
Se4 | 0.0307 (3) | 0.0320 (3) | 0.0281 (4) | 0.000 | 0.0112 (3) | 0.000 |
Se5 | 0.0340 (3) | 0.0429 (3) | 0.0365 (3) | −0.0032 (2) | 0.0151 (2) | −0.0008 (2) |
Se6 | 0.0322 (3) | 0.0563 (3) | 0.0310 (3) | 0.0078 (2) | −0.0044 (2) | −0.0014 (2) |
Mn1 | 0.0240 (3) | 0.0239 (3) | 0.0349 (4) | −0.0002 (3) | 0.0068 (3) | −0.0012 (3) |
N1 | 0.028 (2) | 0.038 (2) | 0.060 (3) | 0.0055 (18) | −0.005 (2) | −0.012 (2) |
C1 | 0.033 (3) | 0.029 (2) | 0.065 (4) | 0.011 (2) | 0.013 (2) | 0.006 (2) |
C2 | 0.054 (3) | 0.027 (2) | 0.048 (4) | −0.001 (2) | 0.019 (3) | −0.005 (2) |
N2 | 0.039 (2) | 0.027 (2) | 0.037 (3) | −0.0067 (17) | 0.0012 (18) | 0.0014 (17) |
N3 | 0.028 (2) | 0.035 (2) | 0.048 (3) | 0.0029 (17) | 0.0039 (18) | 0.0024 (19) |
C3 | 0.029 (3) | 0.045 (3) | 0.076 (5) | 0.002 (2) | 0.021 (3) | 0.004 (3) |
C4 | 0.066 (4) | 0.053 (4) | 0.059 (5) | −0.007 (3) | 0.037 (3) | −0.004 (3) |
N4 | 0.042 (3) | 0.052 (3) | 0.047 (3) | −0.005 (2) | 0.009 (2) | 0.008 (2) |
N5 | 0.034 (2) | 0.032 (2) | 0.039 (3) | 0.0000 (17) | 0.0058 (18) | −0.0101 (18) |
C5 | 0.035 (3) | 0.034 (3) | 0.057 (4) | −0.009 (2) | 0.014 (2) | −0.015 (2) |
C6 | 0.051 (3) | 0.030 (2) | 0.053 (4) | −0.007 (2) | 0.022 (3) | 0.002 (2) |
N6 | 0.038 (2) | 0.032 (2) | 0.037 (3) | −0.0036 (17) | 0.0108 (18) | −0.0045 (17) |
Mn2 | 0.0347 (4) | 0.0241 (3) | 0.0273 (4) | 0.0046 (3) | 0.0057 (3) | 0.0001 (3) |
N7 | 0.039 (2) | 0.030 (2) | 0.047 (3) | 0.0020 (18) | −0.006 (2) | −0.0041 (19) |
C7 | 0.049 (3) | 0.031 (3) | 0.058 (4) | 0.000 (2) | 0.018 (3) | 0.001 (2) |
C8 | 0.061 (4) | 0.029 (2) | 0.045 (4) | 0.009 (2) | 0.015 (3) | 0.013 (2) |
N8 | 0.055 (3) | 0.046 (3) | 0.033 (3) | −0.002 (2) | −0.003 (2) | 0.007 (2) |
N9 | 0.032 (2) | 0.036 (2) | 0.039 (3) | 0.0043 (17) | 0.0061 (18) | −0.0012 (18) |
C9 | 0.062 (4) | 0.029 (3) | 0.045 (4) | 0.011 (2) | 0.019 (3) | −0.003 (2) |
C10 | 0.051 (3) | 0.042 (3) | 0.034 (3) | −0.003 (2) | 0.003 (2) | −0.011 (2) |
N10 | 0.039 (2) | 0.034 (2) | 0.042 (3) | −0.0011 (18) | 0.007 (2) | 0.0030 (19) |
N11 | 0.047 (3) | 0.052 (3) | 0.056 (4) | 0.024 (2) | 0.012 (2) | 0.001 (2) |
C11 | 0.050 (4) | 0.061 (4) | 0.059 (5) | 0.018 (3) | 0.027 (3) | 0.007 (3) |
C12 | 0.067 (4) | 0.062 (4) | 0.040 (4) | 0.009 (3) | 0.022 (3) | −0.005 (3) |
N12 | 0.041 (2) | 0.035 (2) | 0.034 (3) | 0.0051 (18) | 0.0046 (19) | 0.0055 (18) |
Geometric parameters (Å, º) top
Sb1—Se2 | 2.5113 (7) | C6—H6A | 0.9700 |
Sb1—Se3 | 2.5121 (9) | C6—H6B | 0.9700 |
Sb1—Se1 | 2.6077 (6) | N6—H11N | 0.9000 |
Se1—Sb1i | 2.6077 (6) | N6—H12N | 0.9000 |
Sb2—Se5 | 2.4920 (7) | Mn2—N8 | 2.257 (5) |
Sb2—Se6 | 2.5131 (8) | Mn2—N11 | 2.279 (5) |
Sb2—Se4 | 2.6309 (6) | Mn2—N9 | 2.280 (4) |
Se4—Sb2ii | 2.6309 (6) | Mn2—N12 | 2.281 (5) |
Mn1—N1 | 2.238 (4) | Mn2—N7 | 2.284 (4) |
Mn1—N3 | 2.251 (4) | Mn2—N10 | 2.296 (5) |
Mn1—N5 | 2.266 (4) | N7—C7 | 1.471 (8) |
Mn1—N6 | 2.297 (4) | N7—H13N | 0.9000 |
Mn1—N2 | 2.298 (4) | N7—H14N | 0.9000 |
Mn1—N4 | 2.325 (5) | C7—C8 | 1.488 (9) |
N1—C1 | 1.475 (7) | C7—H7A | 0.9700 |
N1—H1N | 0.9000 | C7—H7B | 0.9700 |
N1—H2N | 0.9000 | C8—N8 | 1.473 (7) |
C1—C2 | 1.508 (9) | C8—H8A | 0.9700 |
C1—H1A | 0.9700 | C8—H8B | 0.9700 |
C1—H1B | 0.9700 | N8—H15N | 0.9000 |
C2—N2 | 1.467 (7) | N8—H16N | 0.9000 |
C2—H2A | 0.9700 | N9—C9 | 1.482 (7) |
C2—H2B | 0.9700 | N9—H17N | 0.9000 |
N2—H3N | 0.9000 | N9—H18N | 0.9000 |
N2—H4N | 0.9000 | C9—C10 | 1.497 (9) |
N3—C3 | 1.471 (8) | C9—H9A | 0.9700 |
N3—H5N | 0.9000 | C9—H9B | 0.9700 |
N3—H6N | 0.9000 | C10—N10 | 1.459 (7) |
C3—C4 | 1.487 (10) | C10—H10A | 0.9700 |
C3—H3A | 0.9700 | C10—H10B | 0.9700 |
C3—H3B | 0.9700 | N10—H19N | 0.9000 |
C4—N4 | 1.484 (8) | N10—H20N | 0.9000 |
C4—H4A | 0.9700 | N11—C11 | 1.461 (9) |
C4—H4B | 0.9700 | N11—H21N | 0.9000 |
N4—H7N | 0.9000 | N11—H22N | 0.9000 |
N4—H8N | 0.9000 | C11—C12 | 1.491 (10) |
N5—C5 | 1.484 (7) | C11—H11A | 0.9700 |
N5—H9N | 0.9000 | C11—H11B | 0.9700 |
N5—H10N | 0.9000 | C12—N12 | 1.456 (7) |
C5—C6 | 1.480 (9) | C12—H12A | 0.9700 |
C5—H5A | 0.9700 | C12—H12B | 0.9700 |
C5—H5B | 0.9700 | N12—H23N | 0.9000 |
C6—N6 | 1.469 (6) | N12—H24N | 0.9000 |
| | | |
Se2—Sb1—Se3 | 103.57 (3) | Mn1—N6—H11N | 109.8 |
Se2—Sb1—Se1 | 99.56 (2) | C6—N6—H12N | 109.8 |
Se3—Sb1—Se1 | 101.81 (2) | Mn1—N6—H12N | 109.8 |
Sb1i—Se1—Sb1 | 95.53 (3) | H11N—N6—H12N | 108.2 |
Se5—Sb2—Se6 | 102.94 (3) | N8—Mn2—N11 | 92.0 (2) |
Se5—Sb2—Se4 | 102.48 (2) | N8—Mn2—N9 | 93.57 (19) |
Se6—Sb2—Se4 | 101.93 (2) | N11—Mn2—N9 | 166.83 (19) |
Sb2ii—Se4—Sb2 | 91.56 (3) | N8—Mn2—N12 | 161.18 (18) |
N1—Mn1—N3 | 160.19 (18) | N11—Mn2—N12 | 76.98 (18) |
N1—Mn1—N5 | 97.39 (16) | N9—Mn2—N12 | 100.50 (16) |
N3—Mn1—N5 | 97.59 (16) | N8—Mn2—N7 | 76.95 (17) |
N1—Mn1—N6 | 94.70 (19) | N11—Mn2—N7 | 100.8 (2) |
N3—Mn1—N6 | 101.18 (17) | N9—Mn2—N7 | 92.08 (17) |
N5—Mn1—N6 | 77.29 (16) | N12—Mn2—N7 | 90.01 (17) |
N1—Mn1—N2 | 76.64 (16) | N8—Mn2—N10 | 97.70 (17) |
N3—Mn1—N2 | 91.74 (16) | N11—Mn2—N10 | 91.35 (19) |
N5—Mn1—N2 | 164.73 (17) | N9—Mn2—N10 | 76.09 (16) |
N6—Mn1—N2 | 89.08 (16) | N12—Mn2—N10 | 97.77 (17) |
N1—Mn1—N4 | 90.1 (2) | N7—Mn2—N10 | 166.82 (18) |
N3—Mn1—N4 | 77.04 (18) | C7—N7—Mn2 | 108.4 (3) |
N5—Mn1—N4 | 90.06 (18) | C7—N7—H13N | 110.0 |
N6—Mn1—N4 | 166.94 (17) | Mn2—N7—H13N | 110.0 |
N2—Mn1—N4 | 103.85 (18) | C7—N7—H14N | 110.0 |
C1—N1—Mn1 | 110.0 (3) | Mn2—N7—H14N | 110.0 |
C1—N1—H1N | 109.7 | H13N—N7—H14N | 108.4 |
Mn1—N1—H1N | 109.7 | N7—C7—C8 | 109.5 (5) |
C1—N1—H2N | 109.7 | N7—C7—H7A | 109.8 |
Mn1—N1—H2N | 109.7 | C8—C7—H7A | 109.8 |
H1N—N1—H2N | 108.2 | N7—C7—H7B | 109.8 |
N1—C1—C2 | 108.6 (4) | C8—C7—H7B | 109.8 |
N1—C1—H1A | 110.0 | H7A—C7—H7B | 108.2 |
C2—C1—H1A | 110.0 | N8—C8—C7 | 109.2 (4) |
N1—C1—H1B | 110.0 | N8—C8—H8A | 109.8 |
C2—C1—H1B | 110.0 | C7—C8—H8A | 109.8 |
H1A—C1—H1B | 108.3 | N8—C8—H8B | 109.8 |
N2—C2—C1 | 108.9 (4) | C7—C8—H8B | 109.8 |
N2—C2—H2A | 109.9 | H8A—C8—H8B | 108.3 |
C1—C2—H2A | 109.9 | C8—N8—Mn2 | 108.6 (3) |
N2—C2—H2B | 109.9 | C8—N8—H15N | 110.0 |
C1—C2—H2B | 109.9 | Mn2—N8—H15N | 110.0 |
H2A—C2—H2B | 108.3 | C8—N8—H16N | 110.0 |
C2—N2—Mn1 | 108.6 (3) | Mn2—N8—H16N | 110.0 |
C2—N2—H3N | 110.0 | H15N—N8—H16N | 108.4 |
Mn1—N2—H3N | 110.0 | C9—N9—Mn2 | 110.9 (3) |
C2—N2—H4N | 110.0 | C9—N9—H17N | 109.5 |
Mn1—N2—H4N | 110.0 | Mn2—N9—H17N | 109.5 |
H3N—N2—H4N | 108.4 | C9—N9—H18N | 109.5 |
C3—N3—Mn1 | 108.9 (3) | Mn2—N9—H18N | 109.5 |
C3—N3—H5N | 109.9 | H17N—N9—H18N | 108.0 |
Mn1—N3—H5N | 109.9 | N9—C9—C10 | 109.5 (4) |
C3—N3—H6N | 109.9 | N9—C9—H9A | 109.8 |
Mn1—N3—H6N | 109.9 | C10—C9—H9A | 109.8 |
H5N—N3—H6N | 108.3 | N9—C9—H9B | 109.8 |
N3—C3—C4 | 110.4 (5) | C10—C9—H9B | 109.8 |
N3—C3—H3A | 109.6 | H9A—C9—H9B | 108.2 |
C4—C3—H3A | 109.6 | N10—C10—C9 | 109.9 (5) |
N3—C3—H3B | 109.6 | N10—C10—H10A | 109.7 |
C4—C3—H3B | 109.6 | C9—C10—H10A | 109.7 |
H3A—C3—H3B | 108.1 | N10—C10—H10B | 109.7 |
N4—C4—C3 | 109.3 (5) | C9—C10—H10B | 109.7 |
N4—C4—H4A | 109.8 | H10A—C10—H10B | 108.2 |
C3—C4—H4A | 109.8 | C10—N10—Mn2 | 107.8 (3) |
N4—C4—H4B | 109.8 | C10—N10—H19N | 110.2 |
C3—C4—H4B | 109.8 | Mn2—N10—H19N | 110.2 |
H4A—C4—H4B | 108.3 | C10—N10—H20N | 110.2 |
C4—N4—Mn1 | 107.4 (4) | Mn2—N10—H20N | 110.2 |
C4—N4—H7N | 110.2 | H19N—N10—H20N | 108.5 |
Mn1—N4—H7N | 110.2 | C11—N11—Mn2 | 108.2 (3) |
C4—N4—H8N | 110.2 | C11—N11—H21N | 110.1 |
Mn1—N4—H8N | 110.2 | Mn2—N11—H21N | 110.1 |
H7N—N4—H8N | 108.5 | C11—N11—H22N | 110.1 |
C5—N5—Mn1 | 107.5 (3) | Mn2—N11—H22N | 110.1 |
C5—N5—H9N | 110.2 | H21N—N11—H22N | 108.4 |
Mn1—N5—H9N | 110.2 | N11—C11—C12 | 111.0 (6) |
C5—N5—H10N | 110.2 | N11—C11—H11A | 109.4 |
Mn1—N5—H10N | 110.2 | C12—C11—H11A | 109.4 |
H9N—N5—H10N | 108.5 | N11—C11—H11B | 109.4 |
C6—C5—N5 | 111.5 (4) | C12—C11—H11B | 109.4 |
C6—C5—H5A | 109.3 | H11A—C11—H11B | 108.0 |
N5—C5—H5A | 109.3 | N12—C12—C11 | 110.5 (5) |
C6—C5—H5B | 109.3 | N12—C12—H12A | 109.6 |
N5—C5—H5B | 109.3 | C11—C12—H12A | 109.6 |
H5A—C5—H5B | 108.0 | N12—C12—H12B | 109.6 |
N6—C6—C5 | 110.6 (5) | C11—C12—H12B | 109.6 |
N6—C6—H6A | 109.5 | H12A—C12—H12B | 108.1 |
C5—C6—H6A | 109.5 | C12—N12—Mn2 | 109.3 (4) |
N6—C6—H6B | 109.5 | C12—N12—H23N | 109.8 |
C5—C6—H6B | 109.5 | Mn2—N12—H23N | 109.8 |
H6A—C6—H6B | 108.1 | C12—N12—H24N | 109.8 |
C6—N6—Mn1 | 109.5 (3) | Mn2—N12—H24N | 109.8 |
C6—N6—H11N | 109.8 | H23N—N12—H24N | 108.3 |
Symmetry codes: (i) −x+3/2, y, −z+3/2; (ii) −x+1/2, y, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
N3—H5N···Se2iii | 0.90 | 2.69 | 3.568 (4) | 167 |
N5—H10N···Se5ii | 0.90 | 2.78 | 3.618 (5) | 156 |
N6—H11N···Se6 | 0.90 | 2.73 | 3.623 (4) | 170 |
N6—H12N···Se6iv | 0.90 | 2.79 | 3.619 (5) | 155 |
N7—H14N···Se5v | 0.90 | 2.69 | 3.503 (5) | 151 |
N9—H18N···Se3 | 0.90 | 2.76 | 3.634 (5) | 165 |
N10—H19N···Se2i | 0.90 | 2.77 | 3.598 (5) | 154 |
N12—H24N···Se5vi | 0.90 | 2.78 | 3.669 (4) | 168 |
Symmetry codes: (i) −x+3/2, y, −z+3/2; (ii) −x+1/2, y, −z+3/2; (iii) −x+1/2, y+1, −z+3/2; (iv) −x, −y+1, −z+1; (v) −x+1, −y, −z+1; (vi) −x+1, −y+1, −z+1. |