The title centrosymmetric dinuclear complex, [Mn
2(C
20H
30N
12)(H
2O)
4]Cl
2·6H
2O, consists of a dimanganese(II) macrocyclic complex in which the Mn
II centres are linked by two triazolate units of the macrocyclic framework. In the complex, the Mn
II cation is coordinated by five N atoms from the macrocycle and two O atoms from the coordinated water molecules. The Mn
II centre is in an approximately pentagonal–bipyramidal environment. Adjacent ions and water molecules are linked to form a one-dimensional chain
via O—H
O and O—H
N hydrogen bonds.
Supporting information
CCDC reference: 627303
Key indicators
- Single-crystal X-ray study
- T = 298 K
- Mean (C-C) = 0.004 Å
- R factor = 0.045
- wR factor = 0.176
- Data-to-parameter ratio = 19.4
checkCIF/PLATON results
No syntax errors found
Alert level A
PLAT702_ALERT_1_A Angle Calc 36.85(5), Rep 96.78(9), Dev.. 1198.60 Sigma
O1 -MN1 -N2 3.666 1.555 1.555
PLAT702_ALERT_1_A Angle Calc 52.51(5), Rep 82.67(8), Dev.. 603.20 Sigma
N1 -MN1 -N2 3.666 1.555 1.555
Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 - C6 .. 6.89 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 - N1 .. 5.97 su
2 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
3 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2004); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: CRYSTALS (Watkin et al., 1996); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: CrystalStructure.
(µ-2,10,15,23-tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28-
dodecaazatricyclo[22.2.1.1
11,14]hexacosa-1(26),2,9,11 (28),13,15,22,24 (27)-
octaene-12,25-diido-
1
κ5N13,
N16,
N19,
N22,
N25:
2
κ5N3,
N6,
N9,
N12,
N26)
bis[diaquamanganese(II)] dichloride hexahydrate
top
Crystal data top
[Mn2(C20H30N12)(H2O)4]Cl2·6H2O | F(000) = 836.00 |
Mr = 799.47 | Dx = 1.505 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71075 Å |
Hall symbol: -P 2ybc | Cell parameters from 14252 reflections |
a = 8.710 (3) Å | θ = 3.1–27.6° |
b = 14.720 (5) Å | µ = 0.93 mm−1 |
c = 14.301 (5) Å | T = 298 K |
β = 105.801 (14)° | Chunk, yellow |
V = 1764.4 (10) Å3 | 0.41 × 0.38 × 0.31 mm |
Z = 2 | |
Data collection top
Rigaku R-AXIS RAPID diffractometer | 3219 reflections with F2 > 2σ(F2) |
Detector resolution: 10.00 pixels mm-1 | Rint = 0.025 |
ω scans | θmax = 27.5° |
Absorption correction: multi-scan (ABSCOR; Higashi, 1995) | h = −11→11 |
Tmin = 0.683, Tmax = 0.749 | k = −18→19 |
16973 measured reflections | l = −18→18 |
4039 independent reflections | |
Refinement top
Refinement on F2 | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.045 | w = 1/[0.0045Fo2 + σ(Fo2)]/(4Fo2) |
wR(F2) = 0.176 | (Δ/σ)max = 0.0003 |
S = 1.00 | Δρmax = 0.61 e Å−3 |
4039 reflections | Δρmin = −0.55 e Å−3 |
208 parameters | |
Special details top
Geometry. ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY |
Refinement. Refinement using all reflections. The weighted R-factor (wR) and
goodness of fit (S) are based on F2. R-factor (gt) are
based on F. The threshold expression of F2 > 2.0
σ(F2) is used only for calculating R-factor (gt). |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Mn1 | 0.51341 (5) | 0.35349 (3) | 0.57734 (3) | 0.03175 (13) | |
Cl1 | 0.24488 (9) | 0.41951 (5) | 0.97292 (6) | 0.0472 (2) | |
O1 | 0.6588 (2) | 0.40426 (19) | 0.72022 (19) | 0.0636 (7) | |
O2 | 0.3457 (2) | 0.29096 (13) | 0.44868 (13) | 0.0448 (5) | |
O3 | 0.5216 (4) | 0.4539 (2) | 0.8640 (2) | 0.0876 (11) | |
O4 | 0.9120 (2) | 0.5197 (2) | 0.85313 (19) | 0.0630 (7) | |
O5 | 0.0981 (3) | 0.3811 (2) | 0.3258 (2) | 0.0785 (9) | |
N1 | 0.3578 (2) | 0.48281 (14) | 0.55619 (17) | 0.0364 (6) | |
N2 | 0.3554 (2) | 0.56709 (13) | 0.51694 (17) | 0.0341 (5) | |
N3 | 0.1607 (2) | 0.56140 (16) | 0.59374 (16) | 0.0350 (5) | |
N4 | 0.3116 (2) | 0.33891 (14) | 0.65809 (17) | 0.0357 (6) | |
N5 | 0.5262 (2) | 0.20344 (17) | 0.65382 (17) | 0.0415 (6) | |
N6 | 0.7239 (2) | 0.26541 (14) | 0.55015 (18) | 0.0384 (6) | |
C1 | 0.2372 (2) | 0.60972 (18) | 0.54131 (19) | 0.0320 (6) | |
C2 | 0.2417 (2) | 0.48250 (17) | 0.60064 (19) | 0.0304 (6) | |
C3 | 0.2112 (3) | 0.40134 (18) | 0.65228 (19) | 0.0327 (6) | |
C4 | 0.0705 (3) | 0.4020 (2) | 0.6929 (2) | 0.0495 (9) | |
C5 | 0.2990 (4) | 0.2520 (2) | 0.7058 (2) | 0.0506 (9) | |
C6 | 0.4574 (3) | 0.2063 (2) | 0.7373 (2) | 0.0466 (8) | |
C7 | 0.6877 (4) | 0.1694 (2) | 0.6780 (2) | 0.0511 (9) | |
C8 | 0.7477 (4) | 0.1734 (2) | 0.5897 (2) | 0.0526 (9) | |
C9 | 0.7971 (2) | 0.29488 (17) | 0.4915 (2) | 0.0342 (6) | |
C10 | 0.9134 (4) | 0.2403 (2) | 0.4545 (3) | 0.0395 (11) | |
H13 | 0.4684 | 0.1671 | 0.6115 | 0.050* | |
H41 | −0.0107 | 0.4409 | 0.6542 | 0.059* | |
H42 | 0.1023 | 0.4240 | 0.7586 | 0.059* | |
H43 | 0.0292 | 0.3414 | 0.6920 | 0.059* | |
H51 | 0.2602 | 0.2631 | 0.7623 | 0.061* | |
H52 | 0.2247 | 0.2129 | 0.6606 | 0.061* | |
H61 | 0.5274 | 0.2402 | 0.7902 | 0.056* | |
H62 | 0.4444 | 0.1450 | 0.7588 | 0.056* | |
H71 | 0.7551 | 0.2064 | 0.7291 | 0.061* | |
H72 | 0.6896 | 0.1070 | 0.7002 | 0.061* | |
H81 | 0.8604 | 0.1584 | 0.6071 | 0.063* | |
H82 | 0.6892 | 0.1305 | 0.5416 | 0.063* | |
H101 | 0.9751 | 0.2025 | 0.5058 | 0.047* | |
H102 | 0.8564 | 0.2029 | 0.4014 | 0.047* | |
H103 | 0.9832 | 0.2805 | 0.4327 | 0.047* | |
H111 | 0.5999 | 0.4242 | 0.7628 | 0.075* | |
H112 | 0.7189 | 0.4492 | 0.7138 | 0.075* | |
H211 | 0.2699 | 0.3239 | 0.4121 | 0.051* | |
H212 | 0.3119 | 0.2339 | 0.4501 | 0.051* | |
H311 | 0.4244 | 0.4369 | 0.8819 | 0.108* | |
H312 | 0.5834 | 0.4839 | 0.9129 | 0.107* | |
H411 | 0.8651 | 0.5387 | 0.8957 | 0.077* | |
H412 | 1.0071 | 0.4887 | 0.8867 | 0.077* | |
H511 | 0.0236 | 0.4012 | 0.3498 | 0.098* | |
H512 | 0.0956 | 0.4102 | 0.2708 | 0.098* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.0350 (2) | 0.0272 (2) | 0.0345 (2) | 0.00255 (13) | 0.01212 (19) | 0.0014 (13) |
Cl1 | 0.0453 (4) | 0.0415 (4) | 0.0533 (4) | −0.0001 (2) | 0.0110 (3) | −0.0012 (11) |
O1 | 0.0500 (13) | 0.0756 (17) | 0.0622 (15) | −0.0187 (12) | 0.0102 (11) | −0.03 (2) |
O2 | 0.0531 (12) | 0.0400 (10) | 0.0346 (10) | 0.0035 (9) | 0.0006 (8) | 0.003 (3) |
O3 | 0.086 (2) | 0.120 (2) | 0.0618 (17) | −0.0377 (19) | 0.0294 (15) | −0.04 (3) |
O4 | 0.0544 (14) | 0.0867 (18) | 0.0508 (14) | 0.0018 (12) | 0.0192 (11) | 0.006 (6) |
O5 | 0.0678 (17) | 0.116 (2) | 0.0618 (16) | −0.0585 (17) | 0.0342 (13) | −0.03 (2) |
N1 | 0.0420 (12) | 0.0292 (10) | 0.0421 (13) | −0.0012 (9) | 0.0185 (10) | 0.005 (4) |
N2 | 0.0344 (11) | 0.0260 (10) | 0.0465 (13) | 0.0105 (8) | 0.0186 (9) | 0.0015 (15) |
N3 | 0.0328 (11) | 0.0398 (11) | 0.0340 (11) | −0.0041 (8) | 0.0119 (8) | −0.003 (3) |
N4 | 0.0416 (13) | 0.0342 (11) | 0.0345 (11) | −0.0021 (9) | 0.0155 (9) | 0.004 (4) |
N5 | 0.0486 (13) | 0.0362 (12) | 0.0357 (12) | −0.0050 (10) | 0.0047 (10) | 0.007 (6) |
N6 | 0.0381 (12) | 0.0266 (10) | 0.0500 (14) | 0.0034 (9) | 0.0112 (10) | 0.003 (3) |
C1 | 0.0306 (11) | 0.0311 (12) | 0.0352 (13) | 0.0043 (10) | 0.0107 (10) | −0.004 (3) |
C2 | 0.0289 (11) | 0.0307 (12) | 0.0337 (12) | −0.0056 (9) | 0.0122 (9) | −0.003 (3) |
C3 | 0.0329 (12) | 0.0371 (13) | 0.0306 (12) | −0.0004 (10) | 0.0130 (10) | −0.005 (5) |
C4 | 0.0419 (15) | 0.0566 (19) | 0.059 (2) | 0.0031 (13) | 0.0300 (15) | 0.0010 (10) |
C5 | 0.0619 (19) | 0.0481 (17) | 0.0444 (17) | −0.0074 (15) | 0.0187 (14) | 0.014 (14) |
C6 | 0.0548 (18) | 0.0421 (15) | 0.0443 (16) | 0.0048 (13) | 0.0159 (14) | 0.013 (12) |
C7 | 0.0572 (19) | 0.0406 (15) | 0.0506 (18) | 0.0225 (14) | 0.0065 (14) | 0.013 (12) |
C8 | 0.060 (2) | 0.0349 (15) | 0.062 (2) | 0.0053 (14) | 0.0150 (16) | 0.010 (10) |
C9 | 0.0282 (11) | 0.0299 (12) | 0.0432 (14) | 0.0070 (10) | 0.0078 (10) | −0.004 (3) |
C10 | 0.041 (2) | 0.030 (2) | 0.046 (2) | 0.0108 (18) | 0.0098 (19) | 0.005 (5) |
Geometric parameters (Å, º) top
Mn1—O1 | 2.220 (2) | O1—H112 | 0.865 |
Mn1—O2 | 2.2145 (18) | O2—H211 | 0.870 |
Mn1—N1 | 2.309 (2) | O2—H212 | 0.892 |
Mn1—N2i | 2.309 (2) | O3—H311 | 0.982 |
Mn1—N4 | 2.361 (2) | O3—H312 | 0.877 |
Mn1—N5 | 2.454 (2) | O4—H411 | 0.867 |
Mn1—N6 | 2.363 (2) | O4—H412 | 0.953 |
N1—N2 | 1.359 (3) | O5—H511 | 0.864 |
N1—C2 | 1.333 (3) | O5—H512 | 0.891 |
N2—C1 | 1.330 (3) | N5—H13 | 0.860 |
N3—C1 | 1.336 (3) | C4—H41 | 0.960 |
N3—C2 | 1.348 (3) | C4—H42 | 0.960 |
N4—C3 | 1.256 (3) | C4—H43 | 0.960 |
N4—C5 | 1.468 (4) | C5—H51 | 0.970 |
N5—C6 | 1.475 (4) | C5—H52 | 0.970 |
N5—C7 | 1.444 (4) | C6—H61 | 0.970 |
N6—C8 | 1.461 (3) | C6—H62 | 0.970 |
N6—C9 | 1.260 (4) | C7—H71 | 0.970 |
C1—C9i | 1.485 (3) | C7—H72 | 0.970 |
C2—C3 | 1.466 (3) | C8—H81 | 0.970 |
C3—C4 | 1.493 (4) | C8—H82 | 0.970 |
C5—C6 | 1.489 (4) | C10—H101 | 0.960 |
C7—C8 | 1.494 (5) | C10—H102 | 0.960 |
C9—C10 | 1.498 (5) | C10—H103 | 0.960 |
O1—H111 | 0.943 | | |
| | | |
Cl1···O2ii | 3.264 (2) | H62···O4ix | 3.591 |
Cl1···O3 | 3.247 (3) | H62···O5ii | 3.427 |
Cl1···O3iii | 3.235 (3) | H62···N2ix | 3.406 |
Cl1···O4iv | 3.288 (2) | H62···C1ix | 3.437 |
Cl1···O4iii | 3.272 (3) | H62···H111ix | 3.278 |
Cl1···N5ii | 3.539 (2) | H62···H112ix | 3.285 |
O1···O3 | 2.743 (4) | H62···H211ii | 3.024 |
O1···O4 | 3.013 (3) | H62···H312ix | 3.375 |
O2···Cl1v | 3.264 (2) | H62···H411ix | 3.370 |
O2···O5 | 2.727 (3) | H62···H512ii | 3.195 |
O2···C5v | 3.444 (4) | H71···O5xiv | 3.202 |
O2···C6v | 3.419 (4) | H71···N3ix | 3.240 |
O3···Cl1 | 3.247 (3) | H71···C1ix | 3.562 |
O3···Cl1iii | 3.235 (3) | H71···C10ii | 3.239 |
O3···O1 | 2.743 (4) | H71···H43vi | 3.259 |
O3···O4 | 3.579 (4) | H71···H102ii | 2.729 |
O3···N4 | 3.457 (3) | H71···H103ii | 3.052 |
O3···C3 | 3.552 (3) | H71···H511xiv | 2.959 |
O4···Cl1vi | 3.288 (2) | H71···H512xiv | 3.337 |
O4···Cl1iii | 3.272 (3) | H72···O3ix | 2.895 |
O4···O1 | 3.013 (3) | H72···O5xiv | 3.527 |
O4···O3 | 3.579 (4) | H72···N3ix | 2.957 |
O4···O5i | 2.927 (4) | H72···C1ix | 3.577 |
O4···C4vi | 3.447 (4) | H72···C2ix | 3.302 |
O5···O2 | 2.727 (3) | H72···H42ix | 3.211 |
O5···O4i | 2.927 (4) | H72···H311ix | 2.828 |
O5···N3vii | 2.921 (4) | H72···H312ix | 3.075 |
O5···C4vii | 3.494 (4) | H72···H511xiv | 3.109 |
O5···C5v | 3.390 (5) | H72···H512xiv | 3.413 |
O5···C10iv | 3.447 (5) | H81···O4xv | 2.795 |
N3···O5vii | 2.921 (4) | H81···O5xiv | 3.300 |
N3···C7viii | 3.546 (3) | H81···H43vi | 3.150 |
N4···O3 | 3.457 (3) | H81···H52vi | 3.158 |
N5···Cl1v | 3.539 (2) | H81···H411xv | 2.980 |
C3···O3 | 3.552 (3) | H81···H412xv | 2.744 |
C4···O4iv | 3.447 (4) | H81···H511xiv | 3.486 |
C4···O5vii | 3.494 (4) | H81···H512xiv | 2.843 |
C4···C9iv | 3.566 (3) | H82···Cl1ix | 3.176 |
C5···O2ii | 3.444 (4) | H82···O3v | 2.848 |
C5···O5ii | 3.390 (5) | H82···H311ix | 3.300 |
C6···O2ii | 3.419 (4) | H82···H311v | 2.941 |
C7···N3ix | 3.546 (3) | H82···H312ix | 3.400 |
C9···C4vi | 3.566 (3) | H82···H312v | 2.479 |
C10···O5vi | 3.447 (5) | H82···H412xv | 3.306 |
Cl1···H13ii | 2.691 | H101···Cl1xvi | 3.093 |
Cl1···H42 | 2.978 | H101···O4xv | 3.347 |
Cl1···H52ii | 3.361 | H101···C5vi | 3.505 |
Cl1···H82viii | 3.176 | H101···H43vi | 3.289 |
Cl1···H101x | 3.093 | H101···H52vi | 2.652 |
Cl1···H212ii | 2.377 | H101···H212vi | 3.275 |
Cl1···H311 | 2.305 | H101···H411xv | 2.944 |
Cl1···H312 | 3.421 | H101···H412xv | 3.488 |
Cl1···H312iii | 2.366 | H101···H412v | 3.339 |
Cl1···H411iii | 2.409 | H102···O1v | 3.120 |
Cl1···H412iv | 2.336 | H102···O4v | 3.410 |
O1···H41vi | 3.310 | H102···H61v | 2.994 |
O1···H43vi | 3.484 | H102···H71v | 2.729 |
O1···H102ii | 3.120 | H102···H111v | 3.164 |
O1···H311 | 3.510 | H102···H112v | 3.449 |
O1···H312 | 3.223 | H102···H411v | 3.558 |
O1···H411 | 3.315 | H102···H412v | 3.141 |
O1···H412 | 3.533 | H102···H511vi | 3.430 |
O1···H512i | 3.451 | H103···O2vi | 3.106 |
O2···H51v | 2.686 | H103···O5vi | 2.522 |
O2···H61v | 3.132 | H103···H52vi | 3.508 |
O2···H62v | 3.205 | H103···H71v | 3.052 |
O2···H103iv | 3.106 | H103···H211vi | 2.670 |
O2···H511 | 3.216 | H103···H212vi | 2.888 |
O2···H512 | 3.358 | H103···H511vi | 2.216 |
O3···H13viii | 3.157 | H103···H512vi | 3.346 |
O3···H42 | 3.578 | H111···O3 | 1.814 |
O3···H61 | 3.324 | H111···O4 | 3.020 |
O3···H62viii | 3.371 | H111···H62viii | 3.278 |
O3···H72viii | 2.895 | H111···H102ii | 3.164 |
O3···H82ii | 2.848 | H111···H311 | 2.588 |
O3···H111 | 1.814 | H111···H312 | 2.361 |
O3···H112 | 3.096 | H111···H411 | 3.065 |
O3···H411 | 3.158 | H112···O3 | 3.096 |
O4···H41vi | 3.306 | H112···O4 | 2.460 |
O4···H42vi | 2.790 | H112···O5i | 3.097 |
O4···H52viii | 3.069 | H112···C4vi | 3.232 |
O4···H62viii | 3.591 | H112···H41vi | 2.716 |
O4···H81xi | 2.795 | H112···H42vi | 3.246 |
O4···H101xi | 3.347 | H112···H43vi | 3.221 |
O4···H102ii | 3.410 | H112···H62viii | 3.285 |
O4···H111 | 3.020 | H112···H102ii | 3.449 |
O4···H112 | 2.460 | H112···H312 | 3.406 |
O4···H312 | 3.246 | H112···H411 | 2.885 |
O4···H412xii | 3.595 | H112···H412 | 3.062 |
O4···H511i | 3.314 | H112···H511i | 3.438 |
O4···H512i | 2.037 | H112···H512i | 2.598 |
O5···H41vii | 2.764 | H211···O5 | 1.862 |
O5···H42vii | 3.404 | H211···C5v | 3.229 |
O5···H51v | 2.833 | H211···C6v | 3.368 |
O5···H52v | 3.183 | H211···C10iv | 3.542 |
O5···H62v | 3.427 | H211···H51v | 2.478 |
O5···H71xiii | 3.202 | H211···H52v | 3.552 |
O5···H72xiii | 3.527 | H211···H61v | 3.331 |
O5···H81xiii | 3.300 | H211···H62v | 3.024 |
O5···H103iv | 2.522 | H211···H103iv | 2.670 |
O5···H112i | 3.097 | H211···H511 | 2.377 |
O5···H211 | 1.862 | H211···H512 | 2.516 |
O5···H212 | 3.086 | H212···Cl1v | 2.377 |
O5···H411i | 3.477 | H212···O5 | 3.086 |
O5···H412i | 3.498 | H212···C5v | 3.471 |
N2···H41vii | 3.319 | H212···C10iv | 3.490 |
N2···H62viii | 3.406 | H212···H51v | 2.601 |
N3···H41vii | 3.429 | H212···H61v | 3.353 |
N3···H71viii | 3.240 | H212···H101iv | 3.275 |
N3···H72viii | 2.957 | H212···H103iv | 2.888 |
N3···H511vii | 2.059 | H212···H311v | 2.959 |
N3···H512vii | 3.357 | H212···H511 | 3.530 |
N4···H311 | 3.403 | H311···Cl1 | 2.305 |
N5···H312ix | 3.431 | H311···O1 | 3.510 |
N6···H41vi | 3.516 | H311···N4 | 3.403 |
N6···H43vi | 3.082 | H311···C3 | 3.345 |
C1···H41vii | 3.044 | H311···C4 | 3.541 |
C1···H43vii | 3.581 | H311···C7viii | 3.598 |
C1···H61viii | 3.318 | H311···H13viii | 3.510 |
C1···H62viii | 3.437 | H311···H13ii | 3.547 |
C1···H71viii | 3.562 | H311···H42 | 2.885 |
C1···H72viii | 3.577 | H311···H51 | 3.191 |
C1···H511vii | 3.088 | H311···H61 | 3.399 |
C2···H72viii | 3.302 | H311···H72viii | 2.828 |
C2···H511vii | 3.109 | H311···H82viii | 3.300 |
C3···H311 | 3.345 | H311···H82ii | 2.941 |
C3···H511vii | 3.550 | H311···H111 | 2.588 |
C4···H112iv | 3.232 | H311···H212ii | 2.959 |
C4···H311 | 3.541 | H311···H312iii | 3.175 |
C4···H412iv | 3.233 | H312···Cl1 | 3.421 |
C4···H511vii | 3.028 | H312···Cl1iii | 2.366 |
C4···H512vii | 3.228 | H312···O1 | 3.223 |
C5···H101iv | 3.505 | H312···O4 | 3.246 |
C5···H211ii | 3.229 | H312···N5viii | 3.431 |
C5···H212ii | 3.471 | H312···C8ii | 3.439 |
C5···H411ix | 3.590 | H312···H13viii | 2.742 |
C5···H512ii | 3.256 | H312···H62viii | 3.375 |
C6···H211ii | 3.368 | H312···H72viii | 3.075 |
C7···H311ix | 3.598 | H312···H82viii | 3.400 |
C7···H511xiv | 3.429 | H312···H82ii | 2.479 |
C8···H43vi | 3.509 | H312···H111 | 2.361 |
C8···H312v | 3.439 | H312···H112 | 3.406 |
C8···H412xv | 3.417 | H312···H311iii | 3.175 |
C9···H41vi | 3.274 | H312···H312iii | 3.242 |
C9···H43vi | 3.103 | H312···H411 | 2.657 |
C9···H61v | 3.223 | H411···Cl1iii | 2.409 |
C9···H511vi | 3.553 | H411···O1 | 3.315 |
C10···H43vi | 3.593 | H411···O3 | 3.158 |
C10···H52vi | 3.443 | H411···O5i | 3.477 |
C10···H61v | 3.551 | H411···C5viii | 3.590 |
C10···H71v | 3.239 | H411···H13viii | 3.444 |
C10···H211vi | 3.542 | H411···H52viii | 2.738 |
C10···H212vi | 3.490 | H411···H62viii | 3.370 |
C10···H511vi | 3.091 | H411···H81xi | 2.980 |
H13···Cl1v | 2.691 | H411···H101xi | 2.944 |
H13···O3ix | 3.157 | H411···H102ii | 3.558 |
H13···H311ix | 3.510 | H411···H111 | 3.065 |
H13···H311v | 3.547 | H411···H112 | 2.885 |
H13···H312ix | 2.742 | H411···H312 | 2.657 |
H13···H411ix | 3.444 | H411···H411xii | 3.450 |
H41···O1iv | 3.310 | H411···H412xii | 3.033 |
H41···O4iv | 3.306 | H411···H512i | 2.608 |
H41···O5vii | 2.764 | H412···Cl1vi | 2.336 |
H41···N2vii | 3.319 | H412···O1 | 3.533 |
H41···N3vii | 3.429 | H412···O4xii | 3.595 |
H41···N6iv | 3.516 | H412···O5i | 3.498 |
H41···C1vii | 3.044 | H412···C4vi | 3.233 |
H41···C9iv | 3.274 | H412···C8xi | 3.417 |
H41···H112iv | 2.716 | H412···H41vi | 3.360 |
H41···H412iv | 3.360 | H412···H42vi | 2.405 |
H41···H511vii | 2.327 | H412···H43vi | 3.575 |
H41···H512vii | 2.633 | H412···H81xi | 2.744 |
H42···Cl1 | 2.978 | H412···H82xi | 3.306 |
H42···O3 | 3.578 | H412···H101xi | 3.488 |
H42···O4iv | 2.790 | H412···H101ii | 3.339 |
H42···O5vii | 3.404 | H412···H102ii | 3.141 |
H42···H72viii | 3.211 | H412···H112 | 3.062 |
H42···H112iv | 3.246 | H412···H411xii | 3.033 |
H42···H311 | 2.885 | H412···H412xii | 3.293 |
H42···H412iv | 2.405 | H412···H512i | 2.645 |
H42···H511vii | 3.050 | H511···O2 | 3.216 |
H42···H512vii | 2.952 | H511···O4i | 3.314 |
H43···O1iv | 3.484 | H511···N3vii | 2.059 |
H43···N6iv | 3.082 | H511···C1vii | 3.088 |
H43···C1vii | 3.581 | H511···C2vii | 3.109 |
H43···C8iv | 3.509 | H511···C3vii | 3.550 |
H43···C9iv | 3.103 | H511···C4vii | 3.028 |
H43···C10iv | 3.593 | H511···C7xiii | 3.429 |
H43···H71iv | 3.259 | H511···C9iv | 3.553 |
H43···H81iv | 3.150 | H511···C10iv | 3.091 |
H43···H101iv | 3.289 | H511···H41vii | 2.327 |
H43···H112iv | 3.221 | H511···H42vii | 3.050 |
H43···H412iv | 3.575 | H511···H71xiii | 2.959 |
H51···O2ii | 2.686 | H511···H72xiii | 3.109 |
H51···O5ii | 2.833 | H511···H81xiii | 3.486 |
H51···H211ii | 2.478 | H511···H102iv | 3.430 |
H51···H212ii | 2.601 | H511···H103iv | 2.216 |
H51···H311 | 3.191 | H511···H112i | 3.438 |
H51···H512ii | 2.944 | H511···H211 | 2.377 |
H52···Cl1v | 3.361 | H511···H212 | 3.530 |
H52···O4ix | 3.069 | H512···O1i | 3.451 |
H52···O5ii | 3.183 | H512···O2 | 3.358 |
H52···C10iv | 3.443 | H512···O4i | 2.037 |
H52···H81iv | 3.158 | H512···N3vii | 3.357 |
H52···H101iv | 2.652 | H512···C4vii | 3.228 |
H52···H103iv | 3.508 | H512···C5v | 3.256 |
H52···H211ii | 3.552 | H512···H41vii | 2.633 |
H52···H411ix | 2.738 | H512···H42vii | 2.952 |
H52···H512ii | 2.827 | H512···H51v | 2.944 |
H61···O2ii | 3.132 | H512···H52v | 2.827 |
H61···O3 | 3.324 | H512···H62v | 3.195 |
H61···C1ix | 3.318 | H512···H71xiii | 3.337 |
H61···C9ii | 3.223 | H512···H72xiii | 3.413 |
H61···C10ii | 3.551 | H512···H81xiii | 2.843 |
H61···H102ii | 2.994 | H512···H103iv | 3.346 |
H61···H211ii | 3.331 | H512···H112i | 2.598 |
H61···H212ii | 3.353 | H512···H211 | 2.516 |
H61···H311 | 3.399 | H512···H411i | 2.608 |
H62···O2ii | 3.205 | H512···H412i | 2.645 |
H62···O3ix | 3.371 | | |
| | | |
O1—Mn1—O2 | 170.64 (9) | N6—C8—C7 | 108.6 (2) |
O1—Mn1—N1 | 90.60 (8) | N6—C9—C1i | 116.2 (2) |
O1i—Mn1—N2 | 96.78 (9) | N6—C9—C10 | 124.3 (2) |
O1—Mn1—N4 | 83.94 (9) | C1i—C9—C10 | 119.5 (2) |
O1—Mn1—N5 | 86.98 (8) | Mn1—O1—H111 | 115.1 |
O1—Mn1—N6 | 93.58 (9) | Mn1—O1—H112 | 111.7 |
O2—Mn1—N1 | 90.16 (7) | H111—O1—H112 | 106.4 |
O2—Mn1—N2i | 92.57 (8) | Mn1—O2—H211 | 119.2 |
O2—Mn1—N4 | 87.59 (8) | Mn1—O2—H212 | 121.3 |
O2—Mn1—N5 | 86.32 (7) | H211—O2—H212 | 109.8 |
O2—Mn1—N6 | 90.08 (8) | H311—O3—H312 | 107.8 |
N1i—Mn1—N2 | 82.67 (8) | H411—O4—H412 | 108.2 |
N1—Mn1—N4 | 69.52 (8) | H511—O5—H512 | 110.3 |
N1—Mn1—N5 | 138.98 (9) | Mn1—N5—H13 | 107.4 |
N1—Mn1—N6 | 152.28 (9) | C6—N5—H13 | 107.4 |
N2i—Mn1—N4 | 152.20 (7) | C7—N5—H13 | 107.4 |
N2i—Mn1—N5 | 138.28 (8) | C3—C4—H41 | 109.5 |
N2i—Mn1—N6 | 69.63 (8) | C3—C4—H42 | 109.5 |
N4—Mn1—N5 | 69.50 (8) | C3—C4—H43 | 109.5 |
N4—Mn1—N6 | 138.17 (8) | H41—C4—H42 | 109.5 |
N5—Mn1—N6 | 68.67 (8) | H41—C4—H43 | 109.5 |
Mn1—N1—N2 | 138.5 (2) | H42—C4—H43 | 109.5 |
Mn1—N1—C2 | 115.43 (17) | N4—C5—H51 | 109.2 |
N2—N1—C2 | 105.8 (2) | N4—C5—H52 | 109.2 |
Mn1i—N2—N1 | 138.49 (19) | C6—C5—H51 | 109.2 |
Mn1i—N2—C1 | 117.10 (17) | C6—C5—H52 | 109.2 |
N1—N2—C1 | 104.4 (2) | H51—C5—H52 | 109.5 |
C1—N3—C2 | 99.7 (2) | N5—C6—H61 | 109.7 |
Mn1—N4—C3 | 119.9 (2) | N5—C6—H62 | 109.7 |
Mn1—N4—C5 | 117.8 (2) | C5—C6—H61 | 109.7 |
C3—N4—C5 | 122.0 (2) | C5—C6—H62 | 109.7 |
Mn1—N5—C6 | 110.82 (17) | H61—C6—H62 | 109.5 |
Mn1—N5—C7 | 110.0 (2) | N5—C7—H71 | 109.6 |
C6—N5—C7 | 113.6 (2) | N5—C7—H72 | 109.6 |
Mn1—N6—C8 | 118.7 (2) | C8—C7—H71 | 109.6 |
Mn1—N6—C9 | 118.43 (17) | C8—C7—H72 | 109.6 |
C8—N6—C9 | 122.2 (2) | H71—C7—H72 | 109.5 |
N2—C1—N3 | 115.8 (2) | N6—C8—H81 | 109.7 |
N2—C1—C9i | 117.8 (2) | N6—C8—H82 | 109.7 |
N3—C1—C9i | 126.4 (2) | C7—C8—H81 | 109.7 |
N1—C2—N3 | 114.3 (2) | C7—C8—H82 | 109.7 |
N1—C2—C3 | 120.5 (2) | H81—C8—H82 | 109.5 |
N3—C2—C3 | 125.2 (2) | C9—C10—H101 | 109.5 |
N4—C3—C2 | 114.3 (2) | C9—C10—H102 | 109.5 |
N4—C3—C4 | 127.6 (2) | C9—C10—H103 | 109.5 |
C2—C3—C4 | 118.1 (2) | H101—C10—H102 | 109.5 |
N4—C5—C6 | 110.7 (2) | H101—C10—H103 | 109.5 |
N5—C6—C5 | 108.4 (2) | H102—C10—H103 | 109.5 |
N5—C7—C8 | 109.0 (2) | | |
| | | |
O1—Mn1—N1—N2 | 90.5 (2) | N5—Mn1—N4—C5 | −1.64 (17) |
O1—Mn1—N1—C2 | −82.00 (18) | N4—Mn1—N6—C8 | 1.2 (2) |
O1—Mn1—N2i—N1i | −83.5 (2) | N4—Mn1—N6—C9 | 171.77 (16) |
O1—Mn1—N2i—C1i | 93.77 (18) | N6—Mn1—N4—C3 | −176.10 (17) |
O1—Mn1—N4—C3 | 95.3 (2) | N6—Mn1—N4—C5 | −2.1 (2) |
O1—Mn1—N4—C5 | −90.68 (19) | N5—Mn1—N6—C8 | 0.75 (18) |
O1—Mn1—N5—C6 | 59.04 (18) | N5—Mn1—N6—C9 | 171.3 (2) |
O1—Mn1—N5—C7 | −67.4 (2) | N6—Mn1—N5—C6 | 154.08 (18) |
O1—Mn1—N6—C8 | 86.1 (2) | N6—Mn1—N5—C7 | 27.59 (18) |
O1—Mn1—N6—C9 | −103.3 (2) | Mn1—N1—N2—Mn1i | 9.4 (3) |
O2—Mn1—N1—N2 | −98.8 (2) | Mn1—N1—N2—C1 | −173.15 (19) |
O2—Mn1—N1—C2 | 88.66 (17) | Mn1—N1—C2—N3 | 174.93 (15) |
O2—Mn1—N2i—N1i | 96.1 (2) | Mn1—N1—C2—C3 | −4.5 (2) |
O2—Mn1—N2i—C1i | −86.67 (17) | N2—N1—C2—N3 | 0.1 (2) |
O2—Mn1—N4—C3 | −88.69 (19) | N2—N1—C2—C3 | −179.4 (2) |
O2—Mn1—N4—C5 | 85.34 (18) | C2—N1—N2—Mn1i | −177.64 (18) |
O2—Mn1—N5—C6 | −114.40 (18) | C2—N1—N2—C1 | −0.2 (2) |
O2—Mn1—N5—C7 | 119.1 (2) | Mn1i—N2—C1—N3 | 178.35 (15) |
O2—Mn1—N6—C8 | −85.3 (2) | Mn1i—N2—C1—C9i | −1.8 (2) |
O2—Mn1—N6—C9 | 85.30 (19) | N1—N2—C1—N3 | 0.2 (2) |
N1—Mn1—N2i—N1i | 6.3 (2) | N1—N2—C1—C9i | −179.9 (2) |
N1—Mn1—N2i—C1i | −176.50 (18) | C1—N3—C2—N1 | 0.05 (19) |
N2i—Mn1—N1—N2 | −6.3 (2) | C1—N3—C2—C3 | 179.5 (2) |
N2i—Mn1—N1—C2 | −178.76 (18) | C2—N3—C1—N2 | −0.2 (2) |
N1—Mn1—N4—C3 | 2.38 (18) | C2—N3—C1—C9i | 179.94 (19) |
N1—Mn1—N4—C5 | 176.4 (2) | Mn1—N4—C3—C2 | −5.2 (2) |
N4—Mn1—N1—N2 | 173.8 (2) | Mn1—N4—C3—C4 | 176.0 (2) |
N4—Mn1—N1—C2 | 1.30 (16) | Mn1—N4—C5—C6 | 28.4 (3) |
N1—Mn1—N5—C6 | −28.4 (2) | C3—N4—C5—C6 | −157.7 (2) |
N1—Mn1—N5—C7 | −154.88 (18) | C5—N4—C3—C2 | −179.0 (2) |
N5—Mn1—N1—N2 | 176.6 (2) | C5—N4—C3—C4 | 2.2 (4) |
N5—Mn1—N1—C2 | 4.1 (2) | Mn1—N5—C6—C5 | 49.2 (2) |
N1—Mn1—N6—C8 | −175.75 (18) | Mn1—N5—C7—C8 | −52.5 (2) |
N1—Mn1—N6—C9 | −5.2 (2) | C6—N5—C7—C8 | −177.4 (2) |
N6—Mn1—N1—N2 | −8.4 (3) | C7—N5—C6—C5 | 173.7 (2) |
N6—Mn1—N1—C2 | 179.13 (16) | Mn1—N6—C8—C7 | −27.7 (3) |
N2i—Mn1—N4—C3 | 2.2 (2) | Mn1—N6—C9—C10 | −169.4 (2) |
N2i—Mn1—N4—C5 | 176.27 (17) | Mn1—N6—C9—C1i | 10.8 (2) |
N4—Mn1—N2i—N1i | 6.4 (3) | C8—N6—C9—C10 | 0.8 (4) |
N4—Mn1—N2i—C1i | −176.38 (16) | C8—N6—C9—C1i | −179.0 (2) |
N2i—Mn1—N5—C6 | 155.86 (16) | C9—N6—C8—C7 | 162.1 (2) |
N2i—Mn1—N5—C7 | 29.4 (2) | N2—C1—C9i—N6i | 8.5 (3) |
N5—Mn1—N2i—N1i | −176.6 (2) | N2—C1—C9i—C10i | −171.7 (2) |
N5—Mn1—N2i—C1i | 0.7 (2) | N3—C1—C9i—N6i | −171.7 (2) |
N2i—Mn1—N6—C8 | −178.0 (2) | N3—C1—C9i—C10i | 8.2 (3) |
N2i—Mn1—N6—C9 | −7.41 (18) | N1—C2—C3—N4 | 6.6 (3) |
N6—Mn1—N2i—N1i | −174.8 (2) | N1—C2—C3—C4 | −174.5 (2) |
N6—Mn1—N2i—C1i | 2.45 (16) | N3—C2—C3—N4 | −172.8 (2) |
N4—Mn1—N5—C6 | −25.61 (16) | N3—C2—C3—C4 | 6.1 (3) |
N4—Mn1—N5—C7 | −152.1 (2) | N4—C5—C6—N5 | −50.8 (3) |
N5—Mn1—N4—C3 | −175.7 (2) | N5—C7—C8—N6 | 52.5 (3) |
Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x, −y+1/2, z+1/2; (iii) −x+1, −y+1, −z+2; (iv) x−1, y, z; (v) x, −y+1/2, z−1/2; (vi) x+1, y, z; (vii) −x, −y+1, −z+1; (viii) −x+1, y+1/2, −z+3/2; (ix) −x+1, y−1/2, −z+3/2; (x) x−1, −y+1/2, z+1/2; (xi) −x+2, y+1/2, −z+3/2; (xii) −x+2, −y+1, −z+2; (xiii) x−1, −y+1/2, z−1/2; (xiv) x+1, −y+1/2, z+1/2; (xv) −x+2, y−1/2, −z+3/2; (xvi) x+1, −y+1/2, z−1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H111···O3 | 0.94 | 1.81 | 2.743 (4) | 168 |
O1—H112···O4 | 0.87 | 2.46 | 3.013 (3) | 123 |
O2—H211···O5 | 0.87 | 1.86 | 2.727 (3) | 173 |
O5—H511···N3vii | 0.86 | 2.06 | 2.921 (4) | 176 |
O5—H512···O4i | 0.89 | 2.04 | 2.927 (4) | 178 |
Symmetry codes: (i) −x+1, −y+1, −z+1; (vii) −x, −y+1, −z+1. |