In the title compound, [Mn(SCN)2(C18H12N6)(H2O)]·C3H7NO, the MnII atom shows a slightly distorted octahedral geometry and is hexacoordinated by the tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand, two thiocyanate ions and one O atom of a water molecule.
Supporting information
CCDC reference: 616358
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.004 Å
- R factor = 0.043
- wR factor = 0.124
- Data-to-parameter ratio = 16.0
checkCIF/PLATON results
No syntax errors found
Alert level C
ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
Tmin and Tmax reported: 0.796 1.000
Tmin(prime) and Tmax expected: 0.822 0.873
RR(prime) = 0.844
Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.84
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.87
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N1
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N9
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 2
O1 -MN1 -N1 -C1 38.40 1.10 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 41
MN1 -N1 -C1 -S1 14.00 0.00 1.555 1.555 1.555 1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 42
MN1 -N2 -C2 -S2 1.00 0.00 1.555 1.555 1.555 1.555
Alert level G
ABSTM02_ALERT_3_G 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 0.873
Tmax scaled 0.873 Tmin scaled 0.694
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
11 ALERT level C = Check and explain
1 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 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
5 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-NT (Bruker, 1998); data reduction: SAINT-NT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT (Bruker, 1998); software used to prepare material for publication: SHELXTL.
Aquadithiocyanatobis(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II)
dimethylformamide solvate
top
Crystal data top
[Mn(SCN)2(C18H12N6)(H2O)]·C3H7NO | F(000) = 1180 |
Mr = 574.55 | Dx = 1.412 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P2ybc | Cell parameters from 3939 reflections |
a = 13.899 (2) Å | θ = 2.4–24.3° |
b = 9.572 (1) Å | µ = 0.68 mm−1 |
c = 20.738 (3) Å | T = 294 K |
β = 101.519 (2)° | Block, orange |
V = 2703.3 (6) Å3 | 0.28 × 0.26 × 0.20 mm |
Z = 4 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 5503 independent reflections |
Radiation source: fine-focus sealed tube | 3423 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.037 |
φ and ω scans | θmax = 26.4°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −17→17 |
Tmin = 0.796, Tmax = 1.000 | k = −11→11 |
14839 measured reflections | l = −20→25 |
Refinement top
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)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.124 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0577P)2 + 0.8435P] where P = (Fo2 + 2Fc2)/3 |
5503 reflections | (Δ/σ)max = 0.001 |
344 parameters | Δρmax = 0.46 e Å−3 |
3 restraints | Δρmin = −0.35 e Å−3 |
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 | |
Mn1 | 0.76394 (3) | 0.66646 (5) | 1.08845 (2) | 0.04881 (16) | |
S1 | 0.79661 (9) | 0.96593 (12) | 0.90979 (5) | 0.0915 (3) | |
S2 | 0.80490 (8) | 0.91540 (11) | 1.29258 (5) | 0.0841 (3) | |
O1 | 0.71064 (17) | 0.4894 (2) | 1.13777 (12) | 0.0627 (6) | |
N1 | 0.8126 (2) | 0.8242 (3) | 1.02741 (17) | 0.0734 (8) | |
N2 | 0.8105 (2) | 0.7658 (3) | 1.17963 (16) | 0.0826 (9) | |
N3 | 0.68072 (15) | 0.5711 (2) | 0.99565 (10) | 0.0416 (5) | |
N4 | 0.67832 (16) | 0.4213 (2) | 0.90541 (10) | 0.0416 (5) | |
N5 | 0.53867 (15) | 0.5610 (2) | 0.91211 (10) | 0.0391 (5) | |
N6 | 0.86110 (16) | 0.4943 (2) | 1.05103 (11) | 0.0470 (6) | |
N7 | 0.60320 (16) | 0.7592 (2) | 1.06283 (11) | 0.0440 (5) | |
N8 | 0.43925 (17) | 0.4326 (2) | 0.80107 (10) | 0.0464 (6) | |
C1 | 0.8052 (2) | 0.8838 (3) | 0.97790 (19) | 0.0565 (8) | |
C2 | 0.8087 (2) | 0.8283 (3) | 1.22685 (17) | 0.0600 (8) | |
C3 | 0.9504 (2) | 0.4515 (3) | 1.08167 (15) | 0.0566 (8) | |
H3 | 0.9800 | 0.4963 | 1.1203 | 0.068* | |
C4 | 1.0003 (2) | 0.3443 (3) | 1.05865 (17) | 0.0629 (9) | |
H4 | 1.0621 | 0.3178 | 1.0815 | 0.076* | |
C5 | 0.9581 (2) | 0.2774 (4) | 1.00215 (18) | 0.0698 (10) | |
H5 | 0.9903 | 0.2042 | 0.9860 | 0.084* | |
C6 | 0.8663 (2) | 0.3203 (3) | 0.96911 (16) | 0.0584 (8) | |
H6 | 0.8360 | 0.2769 | 0.9302 | 0.070* | |
C7 | 0.82105 (19) | 0.4280 (3) | 0.99482 (14) | 0.0436 (7) | |
C8 | 0.72166 (18) | 0.4755 (3) | 0.96259 (13) | 0.0398 (6) | |
C9 | 0.58960 (18) | 0.6100 (3) | 0.96865 (12) | 0.0364 (6) | |
C10 | 0.54450 (19) | 0.7157 (3) | 1.00636 (13) | 0.0381 (6) | |
C11 | 0.4506 (2) | 0.7631 (3) | 0.98498 (14) | 0.0459 (7) | |
H11 | 0.4130 | 0.7319 | 0.9454 | 0.055* | |
C12 | 0.4129 (2) | 0.8582 (3) | 1.02331 (16) | 0.0559 (8) | |
H12 | 0.3489 | 0.8908 | 1.0104 | 0.067* | |
C13 | 0.4710 (2) | 0.9039 (3) | 1.08058 (16) | 0.0583 (8) | |
H13 | 0.4474 | 0.9685 | 1.1071 | 0.070* | |
C14 | 0.5657 (2) | 0.8524 (3) | 1.09844 (15) | 0.0545 (8) | |
H14 | 0.6049 | 0.8845 | 1.1373 | 0.065* | |
C15 | 0.58718 (19) | 0.4681 (3) | 0.88190 (12) | 0.0390 (6) | |
C16 | 0.5363 (2) | 0.4116 (3) | 0.81738 (12) | 0.0408 (6) | |
C17 | 0.5880 (2) | 0.3417 (3) | 0.77696 (15) | 0.0574 (8) | |
H17 | 0.6555 | 0.3289 | 0.7895 | 0.069* | |
C18 | 0.5370 (3) | 0.2913 (4) | 0.71743 (15) | 0.0661 (9) | |
H18 | 0.5698 | 0.2438 | 0.6892 | 0.079* | |
C19 | 0.4384 (3) | 0.3118 (3) | 0.70066 (15) | 0.0595 (8) | |
H19 | 0.4028 | 0.2792 | 0.6607 | 0.071* | |
C20 | 0.3922 (2) | 0.3818 (3) | 0.74378 (14) | 0.0550 (8) | |
H20 | 0.3246 | 0.3941 | 0.7323 | 0.066* | |
O2 | 0.7445 (2) | 0.2141 (3) | 0.12512 (16) | 0.1073 (10) | |
N9 | 0.8974 (2) | 0.1545 (3) | 0.17621 (17) | 0.0746 (8) | |
C21 | 0.8179 (3) | 0.1415 (4) | 0.1309 (2) | 0.0760 (10) | |
H21 | 0.8171 | 0.0703 | 0.1002 | 0.091* | |
C22 | 0.9006 (4) | 0.2573 (5) | 0.2265 (2) | 0.1193 (18) | |
H22A | 0.8397 | 0.3076 | 0.2193 | 0.179* | |
H22B | 0.9535 | 0.3211 | 0.2254 | 0.179* | |
H22C | 0.9108 | 0.2122 | 0.2687 | 0.179* | |
C23 | 0.9803 (3) | 0.0626 (5) | 0.1780 (3) | 0.130 (2) | |
H23A | 0.9889 | 0.0056 | 0.2168 | 0.196* | |
H23B | 1.0384 | 0.1172 | 0.1786 | 0.196* | |
H23C | 0.9685 | 0.0039 | 0.1397 | 0.196* | |
H1A | 0.728 (2) | 0.4042 (15) | 1.1379 (18) | 0.095 (14)* | |
H1B | 0.6560 (14) | 0.505 (3) | 1.1493 (17) | 0.085 (12)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0412 (3) | 0.0549 (3) | 0.0494 (3) | 0.0001 (2) | 0.00677 (19) | −0.0096 (2) |
S1 | 0.1019 (8) | 0.0952 (8) | 0.0770 (7) | 0.0218 (6) | 0.0168 (6) | 0.0034 (6) |
S2 | 0.0997 (8) | 0.0858 (7) | 0.0645 (6) | −0.0027 (6) | 0.0109 (5) | −0.0162 (5) |
O1 | 0.0615 (15) | 0.0597 (15) | 0.0746 (15) | 0.0117 (12) | 0.0324 (12) | 0.0038 (12) |
N1 | 0.0680 (19) | 0.0654 (19) | 0.093 (2) | −0.0042 (15) | 0.0311 (18) | −0.0031 (17) |
N2 | 0.091 (2) | 0.088 (2) | 0.063 (2) | −0.0178 (18) | 0.0036 (17) | −0.0202 (18) |
N3 | 0.0357 (12) | 0.0462 (13) | 0.0436 (13) | 0.0051 (10) | 0.0097 (10) | −0.0044 (11) |
N4 | 0.0386 (13) | 0.0470 (13) | 0.0405 (13) | 0.0040 (10) | 0.0108 (10) | −0.0030 (10) |
N5 | 0.0405 (12) | 0.0425 (13) | 0.0358 (12) | 0.0053 (10) | 0.0113 (10) | 0.0003 (10) |
N6 | 0.0350 (12) | 0.0569 (15) | 0.0499 (14) | 0.0047 (11) | 0.0105 (11) | −0.0001 (12) |
N7 | 0.0456 (13) | 0.0436 (13) | 0.0436 (13) | 0.0027 (11) | 0.0108 (11) | −0.0048 (11) |
N8 | 0.0442 (14) | 0.0568 (15) | 0.0384 (13) | 0.0011 (11) | 0.0088 (11) | −0.0059 (11) |
C1 | 0.0427 (17) | 0.0466 (18) | 0.083 (3) | −0.0008 (14) | 0.0184 (17) | −0.0192 (17) |
C2 | 0.0534 (19) | 0.062 (2) | 0.057 (2) | −0.0078 (16) | −0.0062 (15) | 0.0004 (17) |
C3 | 0.0401 (17) | 0.073 (2) | 0.0560 (19) | 0.0004 (15) | 0.0068 (14) | 0.0001 (16) |
C4 | 0.0375 (16) | 0.076 (2) | 0.075 (2) | 0.0147 (16) | 0.0085 (16) | 0.0069 (19) |
C5 | 0.0497 (19) | 0.078 (2) | 0.083 (3) | 0.0219 (17) | 0.0165 (18) | −0.010 (2) |
C6 | 0.0435 (17) | 0.069 (2) | 0.063 (2) | 0.0092 (16) | 0.0103 (15) | −0.0129 (17) |
C7 | 0.0350 (14) | 0.0495 (17) | 0.0491 (17) | 0.0038 (13) | 0.0153 (13) | −0.0012 (14) |
C8 | 0.0351 (14) | 0.0434 (15) | 0.0438 (16) | 0.0013 (12) | 0.0148 (12) | 0.0010 (13) |
C9 | 0.0362 (14) | 0.0394 (14) | 0.0349 (14) | 0.0025 (11) | 0.0099 (11) | 0.0025 (11) |
C10 | 0.0401 (15) | 0.0363 (14) | 0.0400 (15) | 0.0013 (12) | 0.0131 (12) | 0.0013 (12) |
C11 | 0.0417 (16) | 0.0498 (17) | 0.0463 (17) | 0.0075 (13) | 0.0085 (13) | −0.0010 (13) |
C12 | 0.0475 (17) | 0.0557 (19) | 0.067 (2) | 0.0153 (15) | 0.0175 (16) | −0.0017 (16) |
C13 | 0.066 (2) | 0.0517 (18) | 0.062 (2) | 0.0128 (16) | 0.0239 (17) | −0.0095 (15) |
C14 | 0.062 (2) | 0.0518 (18) | 0.0505 (18) | 0.0013 (15) | 0.0130 (15) | −0.0126 (15) |
C15 | 0.0426 (15) | 0.0419 (15) | 0.0358 (14) | 0.0026 (12) | 0.0153 (12) | 0.0022 (12) |
C16 | 0.0454 (16) | 0.0427 (16) | 0.0368 (15) | 0.0015 (12) | 0.0141 (12) | −0.0016 (12) |
C17 | 0.0531 (18) | 0.069 (2) | 0.0519 (19) | 0.0056 (16) | 0.0153 (15) | −0.0138 (16) |
C18 | 0.080 (3) | 0.071 (2) | 0.050 (2) | 0.0079 (19) | 0.0207 (18) | −0.0202 (16) |
C19 | 0.073 (2) | 0.060 (2) | 0.0453 (18) | −0.0012 (17) | 0.0094 (16) | −0.0114 (15) |
C20 | 0.0548 (18) | 0.0614 (19) | 0.0477 (18) | −0.0015 (15) | 0.0076 (15) | −0.0062 (15) |
O2 | 0.0803 (19) | 0.0814 (18) | 0.144 (3) | 0.0174 (16) | −0.0156 (18) | −0.0171 (18) |
N9 | 0.0500 (17) | 0.0638 (18) | 0.105 (2) | 0.0002 (14) | 0.0023 (16) | 0.0176 (18) |
C21 | 0.069 (2) | 0.054 (2) | 0.100 (3) | 0.0083 (19) | 0.004 (2) | −0.0077 (19) |
C22 | 0.137 (4) | 0.105 (4) | 0.096 (3) | −0.030 (3) | −0.026 (3) | −0.010 (3) |
C23 | 0.063 (3) | 0.111 (4) | 0.217 (6) | 0.022 (3) | 0.030 (3) | 0.054 (4) |
Geometric parameters (Å, º) top
Mn1—N2 | 2.100 (3) | C6—H6 | 0.9300 |
Mn1—N1 | 2.164 (3) | C7—C8 | 1.481 (4) |
Mn1—O1 | 2.184 (2) | C9—C10 | 1.491 (3) |
Mn1—N3 | 2.233 (2) | C10—C11 | 1.369 (4) |
Mn1—N6 | 2.358 (2) | C11—C12 | 1.379 (4) |
Mn1—N7 | 2.364 (2) | C11—H11 | 0.9300 |
S1—C1 | 1.600 (4) | C12—C13 | 1.368 (4) |
S2—C2 | 1.608 (4) | C12—H12 | 0.9300 |
O1—H1A | 0.851 (10) | C13—C14 | 1.384 (4) |
O1—H1B | 0.853 (10) | C13—H13 | 0.9300 |
N1—C1 | 1.161 (4) | C14—H14 | 0.9300 |
N2—C2 | 1.152 (4) | C15—C16 | 1.485 (4) |
N3—C9 | 1.331 (3) | C16—C17 | 1.381 (4) |
N3—C8 | 1.337 (3) | C17—C18 | 1.382 (4) |
N4—C8 | 1.324 (3) | C17—H17 | 0.9300 |
N4—C15 | 1.340 (3) | C18—C19 | 1.360 (4) |
N5—C9 | 1.328 (3) | C18—H18 | 0.9300 |
N5—C15 | 1.344 (3) | C19—C20 | 1.374 (4) |
N6—C3 | 1.341 (4) | C19—H19 | 0.9300 |
N6—C7 | 1.346 (3) | C20—H20 | 0.9300 |
N7—C14 | 1.329 (3) | O2—C21 | 1.220 (4) |
N7—C10 | 1.352 (3) | N9—C21 | 1.306 (4) |
N8—C20 | 1.329 (3) | N9—C22 | 1.428 (5) |
N8—C16 | 1.339 (3) | N9—C23 | 1.444 (5) |
C3—C4 | 1.376 (4) | C21—H21 | 0.9300 |
C3—H3 | 0.9300 | C22—H22A | 0.9600 |
C4—C5 | 1.361 (5) | C22—H22B | 0.9600 |
C4—H4 | 0.9300 | C22—H22C | 0.9600 |
C5—C6 | 1.384 (4) | C23—H23A | 0.9600 |
C5—H5 | 0.9300 | C23—H23B | 0.9600 |
C6—C7 | 1.370 (4) | C23—H23C | 0.9600 |
| | | |
N2—Mn1—N1 | 97.74 (12) | N5—C9—C10 | 119.8 (2) |
N2—Mn1—O1 | 90.12 (11) | N3—C9—C10 | 115.7 (2) |
N1—Mn1—O1 | 172.06 (11) | N7—C10—C11 | 123.3 (2) |
N2—Mn1—N3 | 167.07 (11) | N7—C10—C9 | 114.8 (2) |
N1—Mn1—N3 | 87.12 (10) | C11—C10—C9 | 121.9 (2) |
O1—Mn1—N3 | 85.45 (9) | C10—C11—C12 | 118.7 (3) |
N2—Mn1—N6 | 121.27 (11) | C10—C11—H11 | 120.7 |
N1—Mn1—N6 | 91.63 (10) | C12—C11—H11 | 120.7 |
O1—Mn1—N6 | 83.23 (8) | C13—C12—C11 | 119.0 (3) |
N3—Mn1—N6 | 70.29 (8) | C13—C12—H12 | 120.5 |
N2—Mn1—N7 | 98.02 (11) | C11—C12—H12 | 120.5 |
N1—Mn1—N7 | 89.90 (10) | C12—C13—C14 | 118.9 (3) |
O1—Mn1—N7 | 90.18 (9) | C12—C13—H13 | 120.5 |
N3—Mn1—N7 | 69.90 (8) | C14—C13—H13 | 120.5 |
N6—Mn1—N7 | 140.02 (8) | N7—C14—C13 | 123.2 (3) |
Mn1—O1—H1A | 128 (2) | N7—C14—H14 | 118.4 |
Mn1—O1—H1B | 114 (2) | C13—C14—H14 | 118.4 |
H1A—O1—H1B | 115.9 (18) | N4—C15—N5 | 125.3 (2) |
C1—N1—Mn1 | 151.3 (3) | N4—C15—C16 | 116.8 (2) |
C2—N2—Mn1 | 161.0 (3) | N5—C15—C16 | 117.9 (2) |
C9—N3—C8 | 116.3 (2) | N8—C16—C17 | 122.6 (3) |
C9—N3—Mn1 | 122.24 (17) | N8—C16—C15 | 116.6 (2) |
C8—N3—Mn1 | 121.44 (17) | C17—C16—C15 | 120.8 (3) |
C8—N4—C15 | 115.0 (2) | C16—C17—C18 | 118.4 (3) |
C9—N5—C15 | 114.6 (2) | C16—C17—H17 | 120.8 |
C3—N6—C7 | 116.7 (2) | C18—C17—H17 | 120.8 |
C3—N6—Mn1 | 126.5 (2) | C19—C18—C17 | 119.2 (3) |
C7—N6—Mn1 | 116.71 (16) | C19—C18—H18 | 120.4 |
C14—N7—C10 | 116.9 (2) | C17—C18—H18 | 120.4 |
C14—N7—Mn1 | 125.8 (2) | C18—C19—C20 | 118.8 (3) |
C10—N7—Mn1 | 117.29 (16) | C18—C19—H19 | 120.6 |
C20—N8—C16 | 117.5 (2) | C20—C19—H19 | 120.6 |
N1—C1—S1 | 179.2 (3) | N8—C20—C19 | 123.4 (3) |
N2—C2—S2 | 179.3 (3) | N8—C20—H20 | 118.3 |
N6—C3—C4 | 123.1 (3) | C19—C20—H20 | 118.3 |
N6—C3—H3 | 118.4 | C21—N9—C22 | 119.3 (3) |
C4—C3—H3 | 118.4 | C21—N9—C23 | 121.0 (4) |
C5—C4—C3 | 119.3 (3) | C22—N9—C23 | 119.5 (4) |
C5—C4—H4 | 120.4 | O2—C21—N9 | 125.9 (4) |
C3—C4—H4 | 120.4 | O2—C21—H21 | 117.0 |
C4—C5—C6 | 118.9 (3) | N9—C21—H21 | 117.0 |
C4—C5—H5 | 120.6 | N9—C22—H22A | 109.5 |
C6—C5—H5 | 120.6 | N9—C22—H22B | 109.5 |
C7—C6—C5 | 118.7 (3) | H22A—C22—H22B | 109.5 |
C7—C6—H6 | 120.7 | N9—C22—H22C | 109.5 |
C5—C6—H6 | 120.7 | H22A—C22—H22C | 109.5 |
N6—C7—C6 | 123.3 (3) | H22B—C22—H22C | 109.5 |
N6—C7—C8 | 115.7 (2) | N9—C23—H23A | 109.5 |
C6—C7—C8 | 121.0 (3) | N9—C23—H23B | 109.5 |
N4—C8—N3 | 124.3 (2) | H23A—C23—H23B | 109.5 |
N4—C8—C7 | 120.0 (2) | N9—C23—H23C | 109.5 |
N3—C8—C7 | 115.6 (2) | H23A—C23—H23C | 109.5 |
N5—C9—N3 | 124.5 (2) | H23B—C23—H23C | 109.5 |
| | | |
N2—Mn1—N1—C1 | −150.2 (5) | C5—C6—C7—N6 | −0.4 (5) |
O1—Mn1—N1—C1 | 38.4 (11) | C5—C6—C7—C8 | −178.2 (3) |
N3—Mn1—N1—C1 | 17.7 (5) | C15—N4—C8—N3 | −0.7 (4) |
N6—Mn1—N1—C1 | 87.9 (6) | C15—N4—C8—C7 | 177.7 (2) |
N7—Mn1—N1—C1 | −52.1 (6) | C9—N3—C8—N4 | 1.4 (4) |
N1—Mn1—N2—C2 | 102.6 (9) | Mn1—N3—C8—N4 | −175.81 (19) |
O1—Mn1—N2—C2 | −78.6 (9) | C9—N3—C8—C7 | −177.1 (2) |
N3—Mn1—N2—C2 | −8.8 (13) | Mn1—N3—C8—C7 | 5.7 (3) |
N6—Mn1—N2—C2 | −160.7 (9) | N6—C7—C8—N4 | 176.7 (2) |
N7—Mn1—N2—C2 | 11.6 (9) | C6—C7—C8—N4 | −5.3 (4) |
N2—Mn1—N3—C9 | 24.7 (6) | N6—C7—C8—N3 | −4.8 (3) |
N1—Mn1—N3—C9 | −87.8 (2) | C6—C7—C8—N3 | 173.2 (3) |
O1—Mn1—N3—C9 | 95.0 (2) | C15—N5—C9—N3 | −1.3 (4) |
N6—Mn1—N3—C9 | 179.4 (2) | C15—N5—C9—C10 | 178.9 (2) |
N7—Mn1—N3—C9 | 3.14 (19) | C8—N3—C9—N5 | −0.3 (4) |
N2—Mn1—N3—C8 | −158.2 (4) | Mn1—N3—C9—N5 | 176.89 (18) |
N1—Mn1—N3—C8 | 89.2 (2) | C8—N3—C9—C10 | 179.5 (2) |
O1—Mn1—N3—C8 | −87.9 (2) | Mn1—N3—C9—C10 | −3.3 (3) |
N6—Mn1—N3—C8 | −3.52 (19) | C14—N7—C10—C11 | 0.3 (4) |
N7—Mn1—N3—C8 | −179.8 (2) | Mn1—N7—C10—C11 | −178.6 (2) |
N2—Mn1—N6—C3 | −2.5 (3) | C14—N7—C10—C9 | −179.3 (2) |
N1—Mn1—N6—C3 | 97.6 (3) | Mn1—N7—C10—C9 | 1.8 (3) |
O1—Mn1—N6—C3 | −88.5 (2) | N5—C9—C10—N7 | −179.4 (2) |
N3—Mn1—N6—C3 | −176.1 (3) | N3—C9—C10—N7 | 0.8 (3) |
N7—Mn1—N6—C3 | −170.6 (2) | N5—C9—C10—C11 | 1.0 (4) |
N2—Mn1—N6—C7 | 174.22 (19) | N3—C9—C10—C11 | −178.8 (2) |
N1—Mn1—N6—C7 | −85.7 (2) | N7—C10—C11—C12 | −1.2 (4) |
O1—Mn1—N6—C7 | 88.2 (2) | C9—C10—C11—C12 | 178.3 (3) |
N3—Mn1—N6—C7 | 0.65 (18) | C10—C11—C12—C13 | 1.3 (4) |
N7—Mn1—N6—C7 | 6.1 (3) | C11—C12—C13—C14 | −0.5 (5) |
N2—Mn1—N7—C14 | 3.5 (2) | C10—N7—C14—C13 | 0.6 (4) |
N1—Mn1—N7—C14 | −94.3 (2) | Mn1—N7—C14—C13 | 179.4 (2) |
O1—Mn1—N7—C14 | 93.6 (2) | C12—C13—C14—N7 | −0.5 (5) |
N3—Mn1—N7—C14 | 178.7 (2) | C8—N4—C15—N5 | −1.1 (4) |
N6—Mn1—N7—C14 | 173.2 (2) | C8—N4—C15—C16 | 179.1 (2) |
N2—Mn1—N7—C10 | −177.7 (2) | C9—N5—C15—N4 | 2.1 (4) |
N1—Mn1—N7—C10 | 84.5 (2) | C9—N5—C15—C16 | −178.2 (2) |
O1—Mn1—N7—C10 | −87.60 (19) | C20—N8—C16—C17 | 0.8 (4) |
N3—Mn1—N7—C10 | −2.51 (18) | C20—N8—C16—C15 | −179.4 (2) |
N6—Mn1—N7—C10 | −8.0 (2) | N4—C15—C16—N8 | 165.2 (2) |
Mn1—N1—C1—S1 | −140 (22) | N5—C15—C16—N8 | −14.6 (3) |
Mn1—N2—C2—S2 | 9 (29) | N4—C15—C16—C17 | −15.0 (4) |
C7—N6—C3—C4 | −0.8 (4) | N5—C15—C16—C17 | 165.3 (3) |
Mn1—N6—C3—C4 | 176.0 (2) | N8—C16—C17—C18 | −0.2 (5) |
N6—C3—C4—C5 | 0.0 (5) | C15—C16—C17—C18 | 180.0 (3) |
C3—C4—C5—C6 | 0.6 (5) | C16—C17—C18—C19 | 0.0 (5) |
C4—C5—C6—C7 | −0.4 (5) | C17—C18—C19—C20 | −0.4 (5) |
C3—N6—C7—C6 | 0.9 (4) | C16—N8—C20—C19 | −1.2 (4) |
Mn1—N6—C7—C6 | −176.1 (2) | C18—C19—C20—N8 | 1.0 (5) |
C3—N6—C7—C8 | 178.9 (2) | C22—N9—C21—O2 | 3.2 (6) |
Mn1—N6—C7—C8 | 1.9 (3) | C23—N9—C21—O2 | −179.6 (4) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1A···O2i | 0.85 (2) | 1.86 (2) | 2.699 (6) | 169 |
O1—H1B···N8ii | 0.85 (2) | 1.93 (3) | 2.750 (6) | 162 |
Symmetry codes: (i) x, y, z+1; (ii) −x+1, −y+1, −z+2. |