The crystal structures of two manganese(II) complexes have been determined. The manganese(II) centers of each structure are six-coordinate with a distorted octahedral geometry. Although the bis(quinolin-2-ylmethyl)ethanamine ligands differ only by a methyl group, the structure of one complex is dimeric with bridging acetate ligands and exhibits a trans coordination and coplanarity of the quinolyl moieties, while the second complex is monomeric with a cis coordination of the quinolyl groups.
Supporting information
CCDC references: 2110882; 2110881
Key indicators
Structure: 1
- Single-crystal X-ray study
- T = 173 K
- Mean
(C-C) = 0.003 Å
- Disorder in solvent or counterion
- R factor = 0.054
- wR factor = 0.145
- Data-to-parameter ratio = 24.4
Structure: 2
- Single-crystal X-ray study
- T = 173 K
- Mean
(C-C) = 0.003 Å
- Disorder in main residue
- R factor = 0.054
- wR factor = 0.149
- Data-to-parameter ratio = 24.8
checkCIF/PLATON results
No syntax errors found
Datablock: 1
Alert level C
PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms .. Please Check
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.57 Report
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C24 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cl1B 0.112 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cl1C 0.110 Check
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 8 Note
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 9 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9 Report
PLAT042_ALERT_1_G Calc. and Reported Moiety Formula Strings Differ Please Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 2 Units
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 4 ) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 5 ) 100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 4 ) 1.17 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 5 ) 0.45 Check
PLAT726_ALERT_2_G H...A Calc 2.59000, Rep 2.31000 Dev... 0.28 Ang.
H23A -O2 1.555 1.555 ........ # 125 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Mn1 (II) . 2.01 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 141 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1749 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 7 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
6 ALERT level C = Check. Ensure it is not caused by an omission or oversight
17 ALERT level G = General information/check it is not something unexpected
2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
9 ALERT type 2 Indicator that the structure model may be wrong or deficient
2 ALERT type 3 Indicator that the structure quality may be low
9 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Datablock: 2
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for O4 --C25 . 9.0 s.u.
Alert level C
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.1 Ratio
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of O1 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C23 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H17 ..O1S . 2.73 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H18 ..O1S . 2.73 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H25A ..N3 . 2.79 Ang.
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.379 Check
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min). 6 Note
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 11 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 7 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 1 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1 ) 9% Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 5 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 85 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 1639 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 14 Info
0 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
12 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
9 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
1 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
For both structures, data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019); program(s) used to solve structure: ShelXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL (Sheldrick, 2015b); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009).
Di-µ-acetato-
κ4O:
O'-bis{[2-methoxy-
N,
N-bis(quinolin-2-ylmethyl)ethanamine-
κ4N,
N',
N'',
O]manganese(II)} bis(tetraphenylborate) dichloromethane 1.45-solvate (1)
top
Crystal data top
[Mn2(C2H3O2)2(C23H23N3O)2](C24H20B)·1.45CH2Cl2 | Z = 1 |
Mr = 1704.59 | F(000) = 891 |
Triclinic, P1 | Dx = 1.275 Mg m−3 |
a = 11.6553 (5) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 13.6846 (7) Å | Cell parameters from 6992 reflections |
c = 16.1109 (6) Å | θ = 3.1–31.9° |
α = 96.842 (4)° | µ = 0.43 mm−1 |
β = 105.959 (3)° | T = 173 K |
γ = 111.907 (4)° | Prism, clear colourless |
V = 2220.29 (18) Å3 | 0.32 × 0.26 × 0.18 mm |
Data collection top
Rigaku Oxford Diffraction Gemini Eos diffractometer | 14664 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 10475 reflections with I > 2σ(I) |
Detector resolution: 16.0416 pixels mm-1 | Rint = 0.027 |
ω scans | θmax = 32.8°, θmin = 2.6° |
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2019) | h = −17→14 |
Tmin = 0.819, Tmax = 1.000 | k = −20→19 |
27481 measured reflections | l = −23→23 |
Refinement top
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.054 | H-atom parameters constrained |
wR(F2) = 0.145 | w = 1/[σ2(Fo2) + (0.0585P)2 + 0.9487P] where P = (Fo2 + 2Fc2)/3 |
S = 1.02 | (Δ/σ)max = 0.001 |
14664 reflections | Δρmax = 0.98 e Å−3 |
600 parameters | Δρmin = −0.38 e Å−3 |
141 restraints | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
C50 | 0.2765 (8) | 0.1499 (8) | 0.2170 (7) | 0.087 (2) | 0.401 (3) |
H50A | 0.310430 | 0.093680 | 0.222114 | 0.104* | 0.401 (3) |
H50B | 0.314159 | 0.193635 | 0.178427 | 0.104* | 0.401 (3) |
Cl1 | 0.1035 (4) | 0.0871 (4) | 0.1687 (4) | 0.0912 (13) | 0.401 (3) |
Cl2 | 0.3236 (2) | 0.2312 (2) | 0.31916 (15) | 0.0994 (10) | 0.401 (3) |
C50B | 0.1821 (13) | 0.0765 (17) | 0.2361 (13) | 0.110 (3) | 0.234 (4) |
H50C | 0.161913 | 0.089629 | 0.291088 | 0.132* | 0.234 (4) |
H50D | 0.149835 | −0.003348 | 0.217034 | 0.132* | 0.234 (4) |
Cl1B | 0.0714 (8) | 0.1029 (7) | 0.1592 (7) | 0.106 (3) | 0.234 (4) |
Cl2B | 0.3482 (8) | 0.1217 (5) | 0.2742 (4) | 0.121 (2) | 0.234 (4) |
C50C | 0.120 (3) | 0.044 (4) | 0.210 (2) | 0.098 (4) | 0.091 (4) |
H50E | 0.111892 | −0.031315 | 0.202229 | 0.117* | 0.091 (4) |
H50F | 0.067467 | 0.052816 | 0.246824 | 0.117* | 0.091 (4) |
Cl1C | 0.0580 (17) | 0.0658 (14) | 0.1071 (15) | 0.121 (4) | 0.091 (4) |
Cl2C | 0.2853 (19) | 0.1342 (16) | 0.2661 (13) | 0.113 (3) | 0.091 (4) |
Mn1 | 0.09233 (2) | 0.45986 (2) | 0.62585 (2) | 0.02693 (7) | |
O1 | 0.29639 (12) | 0.48106 (12) | 0.71832 (8) | 0.0371 (3) | |
O2 | 0.18228 (14) | 0.48215 (12) | 0.53151 (8) | 0.0394 (3) | |
O3 | 0.09615 (13) | 0.54513 (13) | 0.42244 (10) | 0.0483 (4) | |
N1 | 0.15837 (14) | 0.62702 (11) | 0.72088 (9) | 0.0278 (3) | |
N2 | 0.05875 (14) | 0.41899 (12) | 0.75235 (9) | 0.0292 (3) | |
N3 | −0.01211 (15) | 0.26857 (12) | 0.59563 (10) | 0.0328 (3) | |
C1 | 0.22911 (16) | 0.72862 (14) | 0.71239 (11) | 0.0288 (3) | |
C2 | 0.2634 (2) | 0.73924 (17) | 0.63578 (13) | 0.0437 (5) | |
H2 | 0.235771 | 0.676298 | 0.589900 | 0.052* | |
C3 | 0.3360 (3) | 0.8393 (2) | 0.62682 (17) | 0.0581 (6) | |
H3 | 0.359397 | 0.845201 | 0.574992 | 0.070* | |
C4 | 0.3766 (3) | 0.93357 (19) | 0.69306 (18) | 0.0594 (6) | |
H4 | 0.427293 | 1.002669 | 0.685928 | 0.071* | |
C5 | 0.3439 (2) | 0.92634 (17) | 0.76695 (16) | 0.0498 (5) | |
H5 | 0.371590 | 0.990495 | 0.811584 | 0.060* | |
C6 | 0.26878 (19) | 0.82404 (15) | 0.77838 (12) | 0.0353 (4) | |
C7 | 0.2307 (2) | 0.81229 (17) | 0.85354 (13) | 0.0437 (5) | |
H7 | 0.253913 | 0.874609 | 0.898758 | 0.052* | |
C8 | 0.1608 (2) | 0.71178 (17) | 0.86105 (12) | 0.0410 (4) | |
H8 | 0.134139 | 0.703068 | 0.911408 | 0.049* | |
C9 | 0.12753 (17) | 0.61981 (14) | 0.79355 (11) | 0.0292 (3) | |
C10 | 0.04934 (19) | 0.50950 (15) | 0.80483 (12) | 0.0360 (4) | |
H10A | 0.080307 | 0.509994 | 0.868655 | 0.043* | |
H10B | −0.044479 | 0.496451 | 0.787555 | 0.043* | |
C11 | −0.06460 (18) | 0.32018 (15) | 0.72553 (12) | 0.0348 (4) | |
H11A | −0.140053 | 0.339350 | 0.706239 | 0.042* | |
H11B | −0.069498 | 0.288954 | 0.777493 | 0.042* | |
C12 | −0.07526 (18) | 0.23631 (15) | 0.65099 (13) | 0.0356 (4) | |
C13 | −0.1571 (2) | 0.12665 (18) | 0.64192 (18) | 0.0543 (6) | |
H13 | −0.196943 | 0.106657 | 0.685119 | 0.065* | |
C14 | −0.1784 (3) | 0.0501 (2) | 0.5708 (2) | 0.0642 (7) | |
H14 | −0.234905 | −0.023909 | 0.563105 | 0.077* | |
C15 | −0.1173 (2) | 0.08009 (18) | 0.50898 (16) | 0.0498 (5) | |
C16 | −0.1365 (3) | 0.0053 (2) | 0.43211 (19) | 0.0667 (8) | |
H16 | −0.194530 | −0.069156 | 0.420691 | 0.080* | |
C17 | −0.0738 (3) | 0.0384 (2) | 0.37522 (18) | 0.0708 (8) | |
H17 | −0.089249 | −0.012700 | 0.323412 | 0.085* | |
C18 | 0.0142 (3) | 0.1473 (2) | 0.39118 (16) | 0.0658 (7) | |
H18 | 0.058621 | 0.169348 | 0.350618 | 0.079* | |
C19 | 0.0365 (2) | 0.2227 (2) | 0.46546 (14) | 0.0505 (5) | |
H19 | 0.097415 | 0.296177 | 0.476515 | 0.061* | |
C20 | −0.03004 (19) | 0.19127 (16) | 0.52453 (13) | 0.0383 (4) | |
C21 | 0.16945 (19) | 0.39647 (18) | 0.80239 (13) | 0.0405 (4) | |
H21A | 0.157389 | 0.323842 | 0.772881 | 0.049* | |
H21B | 0.168339 | 0.395084 | 0.863466 | 0.049* | |
C22 | 0.30084 (19) | 0.48029 (19) | 0.80770 (12) | 0.0425 (5) | |
H22A | 0.317164 | 0.552820 | 0.840554 | 0.051* | |
H22B | 0.372491 | 0.461419 | 0.839134 | 0.051* | |
C23 | 0.41726 (19) | 0.5603 (2) | 0.71646 (16) | 0.0505 (5) | |
H23A | 0.412101 | 0.558094 | 0.654474 | 0.076* | |
H23B | 0.490552 | 0.544134 | 0.747434 | 0.076* | |
H23C | 0.431810 | 0.632837 | 0.746210 | 0.076* | |
C24 | 0.17232 (17) | 0.50770 (15) | 0.45824 (11) | 0.0306 (3) | |
C25 | 0.2625 (3) | 0.4928 (3) | 0.41239 (19) | 0.0715 (8) | |
H25A | 0.322654 | 0.468549 | 0.450229 | 0.107* | |
H25B | 0.313689 | 0.562083 | 0.401453 | 0.107* | |
H25C | 0.210272 | 0.438180 | 0.355498 | 0.107* | |
C26 | 0.45814 (17) | 0.73445 (16) | 0.27058 (12) | 0.0356 (4) | |
C27 | 0.5447 (2) | 0.6969 (2) | 0.32062 (14) | 0.0482 (5) | |
H27 | 0.576336 | 0.654627 | 0.290197 | 0.058* | |
C28 | 0.5860 (2) | 0.7196 (2) | 0.41342 (17) | 0.0672 (8) | |
H28 | 0.644722 | 0.692757 | 0.444992 | 0.081* | |
C29 | 0.5418 (3) | 0.7806 (3) | 0.45937 (16) | 0.0768 (10) | |
H29 | 0.569183 | 0.795759 | 0.522546 | 0.092* | |
C30 | 0.4580 (3) | 0.8191 (2) | 0.41299 (16) | 0.0661 (8) | |
H30 | 0.427801 | 0.861977 | 0.444187 | 0.079* | |
C31 | 0.4166 (2) | 0.79596 (18) | 0.32057 (14) | 0.0469 (5) | |
H31 | 0.357572 | 0.823171 | 0.290088 | 0.056* | |
C32 | 0.35697 (15) | 0.56817 (14) | 0.13074 (11) | 0.0288 (3) | |
C33 | 0.37922 (16) | 0.51452 (15) | 0.06121 (11) | 0.0314 (3) | |
H33 | 0.425126 | 0.556420 | 0.028015 | 0.038* | |
C34 | 0.33679 (17) | 0.40263 (16) | 0.03904 (12) | 0.0357 (4) | |
H34 | 0.355677 | 0.369708 | −0.007685 | 0.043* | |
C35 | 0.26734 (18) | 0.33891 (16) | 0.08447 (13) | 0.0386 (4) | |
H35 | 0.238500 | 0.262297 | 0.069493 | 0.046* | |
C36 | 0.24016 (18) | 0.38826 (16) | 0.15238 (13) | 0.0375 (4) | |
H36 | 0.190876 | 0.345394 | 0.183505 | 0.045* | |
C37 | 0.28496 (17) | 0.49968 (15) | 0.17444 (12) | 0.0328 (4) | |
H37 | 0.266206 | 0.531838 | 0.221614 | 0.039* | |
C38 | 0.52340 (17) | 0.76522 (15) | 0.12307 (12) | 0.0326 (4) | |
C39 | 0.4939 (2) | 0.7860 (2) | 0.03918 (15) | 0.0483 (5) | |
H39 | 0.403932 | 0.760101 | 0.003011 | 0.058* | |
C40 | 0.5905 (3) | 0.8432 (2) | 0.00576 (18) | 0.0591 (6) | |
H40 | 0.565407 | 0.857366 | −0.051189 | 0.071* | |
C41 | 0.7210 (3) | 0.87880 (19) | 0.05451 (18) | 0.0572 (7) | |
H41 | 0.787152 | 0.918291 | 0.032243 | 0.069* | |
C42 | 0.7548 (2) | 0.85645 (18) | 0.13635 (16) | 0.0508 (6) | |
H42 | 0.844994 | 0.878487 | 0.170137 | 0.061* | |
C43 | 0.65782 (18) | 0.80176 (16) | 0.17015 (14) | 0.0394 (4) | |
H43 | 0.684101 | 0.788790 | 0.227481 | 0.047* | |
C44 | 0.27982 (17) | 0.72875 (15) | 0.11957 (11) | 0.0320 (4) | |
C45 | 0.14906 (17) | 0.65120 (15) | 0.07830 (11) | 0.0310 (3) | |
H45 | 0.130892 | 0.576484 | 0.071996 | 0.037* | |
C46 | 0.04444 (18) | 0.67864 (17) | 0.04607 (12) | 0.0362 (4) | |
H46 | −0.042807 | 0.623166 | 0.018670 | 0.043* | |
C47 | 0.0672 (2) | 0.78577 (19) | 0.05386 (14) | 0.0459 (5) | |
H47 | −0.003866 | 0.805218 | 0.033215 | 0.055* | |
C48 | 0.1950 (2) | 0.8647 (2) | 0.09213 (18) | 0.0561 (6) | |
H48 | 0.212405 | 0.939090 | 0.096583 | 0.067* | |
C49 | 0.2982 (2) | 0.83617 (18) | 0.12416 (16) | 0.0478 (5) | |
H49 | 0.385157 | 0.892280 | 0.150376 | 0.057* | |
B1 | 0.40542 (18) | 0.69972 (16) | 0.16043 (13) | 0.0297 (4) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
C50 | 0.078 (3) | 0.088 (4) | 0.095 (4) | 0.034 (3) | 0.033 (3) | 0.019 (3) |
Cl1 | 0.0627 (15) | 0.0701 (19) | 0.124 (3) | 0.0262 (11) | 0.0198 (15) | 0.0036 (17) |
Cl2 | 0.0863 (15) | 0.128 (2) | 0.0717 (14) | 0.0313 (14) | 0.0241 (11) | 0.0371 (13) |
C50B | 0.097 (5) | 0.097 (4) | 0.112 (4) | 0.028 (4) | 0.030 (4) | 0.006 (4) |
Cl1B | 0.107 (4) | 0.061 (3) | 0.111 (4) | −0.004 (3) | 0.032 (4) | 0.030 (3) |
Cl2B | 0.107 (4) | 0.121 (3) | 0.101 (3) | 0.037 (3) | 0.016 (3) | −0.008 (3) |
C50C | 0.085 (5) | 0.082 (5) | 0.109 (5) | 0.024 (4) | 0.029 (5) | 0.014 (4) |
Cl1C | 0.106 (5) | 0.088 (5) | 0.132 (6) | 0.016 (5) | 0.024 (5) | 0.024 (5) |
Cl2C | 0.086 (5) | 0.113 (5) | 0.106 (5) | 0.024 (4) | 0.019 (5) | 0.007 (4) |
Mn1 | 0.02674 (13) | 0.03049 (14) | 0.02112 (11) | 0.01047 (10) | 0.00803 (9) | 0.00420 (9) |
O1 | 0.0261 (6) | 0.0485 (8) | 0.0334 (6) | 0.0143 (5) | 0.0069 (5) | 0.0116 (6) |
O2 | 0.0464 (8) | 0.0493 (8) | 0.0283 (6) | 0.0213 (6) | 0.0187 (5) | 0.0123 (6) |
O3 | 0.0324 (7) | 0.0494 (9) | 0.0538 (9) | 0.0165 (6) | 0.0012 (6) | 0.0164 (7) |
N1 | 0.0311 (7) | 0.0276 (7) | 0.0225 (6) | 0.0118 (6) | 0.0078 (5) | 0.0045 (5) |
N2 | 0.0310 (7) | 0.0294 (7) | 0.0250 (6) | 0.0102 (6) | 0.0100 (5) | 0.0069 (5) |
N3 | 0.0338 (8) | 0.0304 (7) | 0.0296 (7) | 0.0127 (6) | 0.0075 (6) | 0.0024 (6) |
C1 | 0.0307 (8) | 0.0269 (8) | 0.0264 (7) | 0.0117 (6) | 0.0072 (6) | 0.0067 (6) |
C2 | 0.0596 (13) | 0.0352 (10) | 0.0361 (10) | 0.0150 (9) | 0.0228 (9) | 0.0103 (8) |
C3 | 0.0804 (17) | 0.0434 (13) | 0.0549 (13) | 0.0177 (12) | 0.0380 (13) | 0.0223 (11) |
C4 | 0.0716 (16) | 0.0319 (11) | 0.0660 (16) | 0.0092 (11) | 0.0262 (13) | 0.0184 (11) |
C5 | 0.0571 (13) | 0.0289 (10) | 0.0527 (12) | 0.0123 (9) | 0.0136 (10) | 0.0054 (9) |
C6 | 0.0392 (9) | 0.0279 (9) | 0.0327 (8) | 0.0136 (7) | 0.0063 (7) | 0.0033 (7) |
C7 | 0.0601 (13) | 0.0333 (10) | 0.0337 (9) | 0.0199 (9) | 0.0143 (9) | −0.0009 (8) |
C8 | 0.0560 (12) | 0.0396 (10) | 0.0279 (8) | 0.0197 (9) | 0.0184 (8) | 0.0032 (7) |
C9 | 0.0312 (8) | 0.0301 (8) | 0.0247 (7) | 0.0122 (7) | 0.0095 (6) | 0.0039 (6) |
C10 | 0.0430 (10) | 0.0327 (9) | 0.0316 (8) | 0.0103 (8) | 0.0211 (7) | 0.0056 (7) |
C11 | 0.0369 (9) | 0.0313 (9) | 0.0360 (9) | 0.0102 (7) | 0.0182 (7) | 0.0081 (7) |
C12 | 0.0351 (9) | 0.0296 (9) | 0.0405 (9) | 0.0127 (7) | 0.0129 (7) | 0.0077 (7) |
C13 | 0.0598 (14) | 0.0322 (11) | 0.0743 (16) | 0.0143 (10) | 0.0361 (12) | 0.0118 (10) |
C14 | 0.0629 (16) | 0.0303 (11) | 0.092 (2) | 0.0108 (10) | 0.0335 (14) | 0.0019 (12) |
C15 | 0.0491 (12) | 0.0364 (11) | 0.0526 (12) | 0.0182 (9) | 0.0080 (10) | −0.0055 (9) |
C16 | 0.0658 (16) | 0.0471 (14) | 0.0671 (16) | 0.0205 (12) | 0.0117 (13) | −0.0178 (12) |
C17 | 0.0785 (19) | 0.0614 (17) | 0.0534 (15) | 0.0309 (15) | 0.0084 (13) | −0.0219 (13) |
C18 | 0.0874 (19) | 0.0707 (18) | 0.0417 (12) | 0.0395 (15) | 0.0241 (12) | −0.0015 (12) |
C19 | 0.0639 (14) | 0.0480 (13) | 0.0367 (10) | 0.0239 (11) | 0.0181 (10) | −0.0008 (9) |
C20 | 0.0375 (10) | 0.0362 (10) | 0.0346 (9) | 0.0178 (8) | 0.0044 (7) | −0.0021 (7) |
C21 | 0.0409 (10) | 0.0527 (12) | 0.0297 (8) | 0.0220 (9) | 0.0089 (7) | 0.0177 (8) |
C22 | 0.0360 (10) | 0.0578 (13) | 0.0275 (8) | 0.0203 (9) | 0.0018 (7) | 0.0101 (8) |
C23 | 0.0256 (9) | 0.0617 (14) | 0.0590 (13) | 0.0137 (9) | 0.0114 (9) | 0.0214 (11) |
C24 | 0.0287 (8) | 0.0337 (9) | 0.0257 (7) | 0.0100 (7) | 0.0099 (6) | 0.0036 (6) |
C25 | 0.096 (2) | 0.105 (2) | 0.0677 (16) | 0.0679 (19) | 0.0631 (16) | 0.0456 (16) |
C26 | 0.0290 (8) | 0.0346 (9) | 0.0313 (8) | 0.0038 (7) | 0.0086 (7) | 0.0033 (7) |
C27 | 0.0388 (11) | 0.0522 (13) | 0.0375 (10) | 0.0095 (9) | 0.0037 (8) | 0.0105 (9) |
C28 | 0.0485 (13) | 0.0771 (19) | 0.0418 (12) | 0.0015 (12) | −0.0022 (10) | 0.0218 (12) |
C29 | 0.0674 (17) | 0.085 (2) | 0.0291 (11) | −0.0109 (15) | 0.0112 (11) | 0.0026 (12) |
C30 | 0.0644 (16) | 0.0672 (17) | 0.0406 (12) | −0.0006 (13) | 0.0277 (11) | −0.0048 (11) |
C31 | 0.0433 (11) | 0.0459 (12) | 0.0386 (10) | 0.0044 (9) | 0.0201 (8) | −0.0006 (9) |
C32 | 0.0227 (7) | 0.0334 (9) | 0.0277 (7) | 0.0117 (6) | 0.0061 (6) | 0.0054 (6) |
C33 | 0.0256 (8) | 0.0365 (9) | 0.0295 (8) | 0.0123 (7) | 0.0083 (6) | 0.0047 (7) |
C34 | 0.0298 (8) | 0.0392 (10) | 0.0343 (9) | 0.0157 (7) | 0.0078 (7) | 0.0000 (7) |
C35 | 0.0327 (9) | 0.0326 (9) | 0.0450 (10) | 0.0138 (7) | 0.0077 (8) | 0.0050 (8) |
C36 | 0.0324 (9) | 0.0377 (10) | 0.0416 (10) | 0.0128 (8) | 0.0130 (7) | 0.0139 (8) |
C37 | 0.0294 (8) | 0.0368 (9) | 0.0318 (8) | 0.0137 (7) | 0.0111 (7) | 0.0075 (7) |
C38 | 0.0325 (9) | 0.0290 (8) | 0.0371 (9) | 0.0127 (7) | 0.0154 (7) | 0.0050 (7) |
C39 | 0.0480 (12) | 0.0599 (14) | 0.0465 (11) | 0.0256 (11) | 0.0228 (9) | 0.0220 (10) |
C40 | 0.0778 (18) | 0.0622 (16) | 0.0590 (14) | 0.0343 (14) | 0.0430 (13) | 0.0305 (12) |
C41 | 0.0621 (15) | 0.0371 (11) | 0.0750 (17) | 0.0094 (10) | 0.0476 (13) | 0.0059 (11) |
C42 | 0.0373 (11) | 0.0403 (11) | 0.0603 (14) | 0.0024 (8) | 0.0244 (9) | −0.0090 (10) |
C43 | 0.0338 (9) | 0.0359 (10) | 0.0403 (10) | 0.0088 (7) | 0.0143 (7) | −0.0021 (8) |
C44 | 0.0318 (8) | 0.0348 (9) | 0.0290 (8) | 0.0143 (7) | 0.0117 (6) | 0.0037 (7) |
C45 | 0.0323 (8) | 0.0367 (9) | 0.0255 (7) | 0.0144 (7) | 0.0126 (6) | 0.0079 (7) |
C46 | 0.0309 (9) | 0.0511 (11) | 0.0275 (8) | 0.0182 (8) | 0.0108 (7) | 0.0094 (7) |
C47 | 0.0444 (11) | 0.0552 (13) | 0.0445 (11) | 0.0316 (10) | 0.0113 (9) | 0.0095 (9) |
C48 | 0.0547 (13) | 0.0394 (12) | 0.0707 (16) | 0.0277 (10) | 0.0095 (11) | 0.0045 (11) |
C49 | 0.0387 (11) | 0.0354 (11) | 0.0585 (13) | 0.0148 (8) | 0.0067 (9) | 0.0006 (9) |
B1 | 0.0269 (9) | 0.0312 (9) | 0.0282 (8) | 0.0112 (7) | 0.0087 (7) | 0.0040 (7) |
Geometric parameters (Å, º) top
C50—H50A | 0.9900 | C19—H19 | 0.9500 |
C50—H50B | 0.9900 | C19—C20 | 1.395 (3) |
C50—Cl1 | 1.759 (9) | C21—H21A | 0.9900 |
C50—Cl2 | 1.690 (9) | C21—H21B | 0.9900 |
C50B—H50C | 0.9900 | C21—C22 | 1.504 (3) |
C50B—H50D | 0.9900 | C22—H22A | 0.9900 |
C50B—Cl1B | 1.705 (12) | C22—H22B | 0.9900 |
C50B—Cl2B | 1.694 (12) | C23—H23A | 0.9800 |
C50C—H50E | 0.9900 | C23—H23B | 0.9800 |
C50C—H50F | 0.9900 | C23—H23C | 0.9800 |
C50C—Cl1C | 1.727 (16) | C24—C25 | 1.498 (3) |
C50C—Cl2C | 1.744 (16) | C25—H25A | 0.9800 |
Mn1—O1 | 2.3225 (12) | C25—H25B | 0.9800 |
Mn1—O2 | 2.0617 (13) | C25—H25C | 0.9800 |
Mn1—O3i | 2.0908 (14) | C26—C27 | 1.403 (3) |
Mn1—N1 | 2.3179 (14) | C26—C31 | 1.396 (3) |
Mn1—N2 | 2.2730 (14) | C26—B1 | 1.653 (3) |
Mn1—N3 | 2.3588 (16) | C27—H27 | 0.9500 |
O1—C22 | 1.428 (2) | C27—C28 | 1.395 (3) |
O1—C23 | 1.433 (2) | C28—H28 | 0.9500 |
O2—C24 | 1.258 (2) | C28—C29 | 1.376 (5) |
O3—C24 | 1.229 (2) | C29—H29 | 0.9500 |
N1—C1 | 1.372 (2) | C29—C30 | 1.366 (5) |
N1—C9 | 1.320 (2) | C30—H30 | 0.9500 |
N2—C10 | 1.471 (2) | C30—C31 | 1.389 (3) |
N2—C11 | 1.466 (2) | C31—H31 | 0.9500 |
N2—C21 | 1.481 (2) | C32—C33 | 1.403 (2) |
N3—C12 | 1.321 (2) | C32—C37 | 1.405 (2) |
N3—C20 | 1.375 (2) | C32—B1 | 1.636 (3) |
C1—C2 | 1.405 (3) | C33—H33 | 0.9500 |
C1—C6 | 1.413 (2) | C33—C34 | 1.387 (3) |
C2—H2 | 0.9500 | C34—H34 | 0.9500 |
C2—C3 | 1.365 (3) | C34—C35 | 1.379 (3) |
C3—H3 | 0.9500 | C35—H35 | 0.9500 |
C3—C4 | 1.402 (3) | C35—C36 | 1.389 (3) |
C4—H4 | 0.9500 | C36—H36 | 0.9500 |
C4—C5 | 1.350 (4) | C36—C37 | 1.378 (3) |
C5—H5 | 0.9500 | C37—H37 | 0.9500 |
C5—C6 | 1.413 (3) | C38—C39 | 1.391 (3) |
C6—C7 | 1.407 (3) | C38—C43 | 1.397 (3) |
C7—H7 | 0.9500 | C38—B1 | 1.649 (3) |
C7—C8 | 1.352 (3) | C39—H39 | 0.9500 |
C8—H8 | 0.9500 | C39—C40 | 1.395 (3) |
C8—C9 | 1.413 (2) | C40—H40 | 0.9500 |
C9—C10 | 1.507 (3) | C40—C41 | 1.366 (4) |
C10—H10A | 0.9900 | C41—H41 | 0.9500 |
C10—H10B | 0.9900 | C41—C42 | 1.374 (4) |
C11—H11A | 0.9900 | C42—H42 | 0.9500 |
C11—H11B | 0.9900 | C42—C43 | 1.392 (3) |
C11—C12 | 1.503 (3) | C43—H43 | 0.9500 |
C12—C13 | 1.409 (3) | C44—C45 | 1.400 (2) |
C13—H13 | 0.9500 | C44—C49 | 1.394 (3) |
C13—C14 | 1.355 (3) | C44—B1 | 1.643 (3) |
C14—H14 | 0.9500 | C45—H45 | 0.9500 |
C14—C15 | 1.391 (4) | C45—C46 | 1.392 (3) |
C15—C16 | 1.416 (3) | C46—H46 | 0.9500 |
C15—C20 | 1.423 (3) | C46—C47 | 1.372 (3) |
C16—H16 | 0.9500 | C47—H47 | 0.9500 |
C16—C17 | 1.342 (4) | C47—C48 | 1.378 (3) |
C17—H17 | 0.9500 | C48—H48 | 0.9500 |
C17—C18 | 1.401 (4) | C48—C49 | 1.386 (3) |
C18—H18 | 0.9500 | C49—H49 | 0.9500 |
C18—C19 | 1.377 (3) | | |
| | | |
H50A—C50—H50B | 108.1 | C18—C19—C20 | 120.2 (2) |
Cl1—C50—H50A | 109.6 | C20—C19—H19 | 119.9 |
Cl1—C50—H50B | 109.6 | N3—C20—C15 | 121.25 (19) |
Cl2—C50—H50A | 109.6 | N3—C20—C19 | 119.40 (19) |
Cl2—C50—H50B | 109.6 | C19—C20—C15 | 119.34 (19) |
Cl2—C50—Cl1 | 110.3 (6) | N2—C21—H21A | 109.2 |
H50C—C50B—H50D | 105.2 | N2—C21—H21B | 109.2 |
Cl1B—C50B—H50C | 103.3 | N2—C21—C22 | 112.12 (16) |
Cl1B—C50B—H50D | 103.3 | H21A—C21—H21B | 107.9 |
Cl2B—C50B—H50C | 103.3 | C22—C21—H21A | 109.2 |
Cl2B—C50B—H50D | 103.3 | C22—C21—H21B | 109.2 |
Cl2B—C50B—Cl1B | 135.4 (13) | O1—C22—C21 | 107.05 (15) |
H50E—C50C—H50F | 107.9 | O1—C22—H22A | 110.3 |
Cl1C—C50C—H50E | 109.2 | O1—C22—H22B | 110.3 |
Cl1C—C50C—H50F | 109.2 | C21—C22—H22A | 110.3 |
Cl1C—C50C—Cl2C | 112.2 (17) | C21—C22—H22B | 110.3 |
Cl2C—C50C—H50E | 109.2 | H22A—C22—H22B | 108.6 |
Cl2C—C50C—H50F | 109.2 | O1—C23—H23A | 109.5 |
O1—Mn1—N3 | 96.57 (5) | O1—C23—H23B | 109.5 |
O2—Mn1—O1 | 84.05 (5) | O1—C23—H23C | 109.5 |
O2—Mn1—O3i | 110.97 (6) | H23A—C23—H23B | 109.5 |
O2—Mn1—N1 | 109.12 (6) | H23A—C23—H23C | 109.5 |
O2—Mn1—N3 | 101.83 (6) | H23B—C23—H23C | 109.5 |
O3i—Mn1—N1 | 87.99 (6) | O2—C24—C25 | 116.91 (18) |
O3i—Mn1—N2 | 90.53 (6) | O3—C24—O2 | 125.16 (17) |
O3i—Mn1—N3 | 87.05 (6) | O3—C24—C25 | 117.92 (19) |
N1—Mn1—O1 | 80.52 (5) | C24—C25—H25A | 109.5 |
N2—Mn1—N3 | 73.25 (5) | C24—C25—H25B | 109.5 |
N2—Mn1—N1 | 75.56 (5) | C24—C25—H25C | 109.5 |
N1—Mn1—N3 | 148.35 (5) | H25A—C25—H25B | 109.5 |
N2—Mn1—O1 | 75.32 (5) | H25A—C25—H25C | 109.5 |
O2—Mn1—N2 | 157.89 (6) | H25B—C25—H25C | 109.5 |
O3i—Mn1—O1 | 163.58 (6) | C27—C26—B1 | 120.56 (18) |
C22—O1—Mn1 | 112.30 (11) | C31—C26—C27 | 115.02 (19) |
C22—O1—C23 | 111.21 (16) | C31—C26—B1 | 124.32 (18) |
C23—O1—Mn1 | 121.88 (12) | C26—C27—H27 | 118.8 |
C24—O2—Mn1 | 142.36 (13) | C28—C27—C26 | 122.4 (3) |
C24—O3—Mn1i | 151.82 (14) | C28—C27—H27 | 118.8 |
C1—N1—Mn1 | 128.22 (11) | C27—C28—H28 | 119.9 |
C9—N1—Mn1 | 113.65 (11) | C29—C28—C27 | 120.2 (3) |
C9—N1—C1 | 118.04 (14) | C29—C28—H28 | 119.9 |
C10—N2—Mn1 | 109.92 (11) | C28—C29—H29 | 120.4 |
C10—N2—C21 | 111.94 (15) | C30—C29—C28 | 119.2 (2) |
C11—N2—Mn1 | 107.45 (10) | C30—C29—H29 | 120.4 |
C11—N2—C10 | 110.41 (14) | C29—C30—H30 | 119.7 |
C11—N2—C21 | 109.22 (15) | C29—C30—C31 | 120.5 (3) |
C21—N2—Mn1 | 107.76 (11) | C31—C30—H30 | 119.7 |
C12—N3—Mn1 | 111.67 (12) | C26—C31—H31 | 118.6 |
C12—N3—C20 | 118.07 (17) | C30—C31—C26 | 122.8 (3) |
C20—N3—Mn1 | 129.60 (13) | C30—C31—H31 | 118.6 |
N1—C1—C2 | 119.51 (16) | C33—C32—C37 | 114.90 (16) |
N1—C1—C6 | 122.12 (16) | C33—C32—B1 | 124.78 (16) |
C2—C1—C6 | 118.37 (17) | C37—C32—B1 | 120.30 (15) |
C1—C2—H2 | 119.8 | C32—C33—H33 | 118.7 |
C3—C2—C1 | 120.5 (2) | C34—C33—C32 | 122.53 (17) |
C3—C2—H2 | 119.8 | C34—C33—H33 | 118.7 |
C2—C3—H3 | 119.6 | C33—C34—H34 | 119.8 |
C2—C3—C4 | 120.9 (2) | C35—C34—C33 | 120.37 (17) |
C4—C3—H3 | 119.6 | C35—C34—H34 | 119.8 |
C3—C4—H4 | 119.9 | C34—C35—H35 | 120.5 |
C5—C4—C3 | 120.1 (2) | C34—C35—C36 | 119.09 (18) |
C5—C4—H4 | 119.9 | C36—C35—H35 | 120.5 |
C4—C5—H5 | 119.8 | C35—C36—H36 | 120.1 |
C4—C5—C6 | 120.5 (2) | C37—C36—C35 | 119.71 (18) |
C6—C5—H5 | 119.8 | C37—C36—H36 | 120.1 |
C5—C6—C1 | 119.66 (18) | C32—C37—H37 | 118.3 |
C7—C6—C1 | 117.70 (17) | C36—C37—C32 | 123.36 (17) |
C7—C6—C5 | 122.64 (18) | C36—C37—H37 | 118.3 |
C6—C7—H7 | 120.2 | C39—C38—C43 | 114.79 (18) |
C8—C7—C6 | 119.61 (17) | C39—C38—B1 | 121.06 (17) |
C8—C7—H7 | 120.2 | C43—C38—B1 | 124.13 (17) |
C7—C8—H8 | 120.2 | C38—C39—H39 | 118.5 |
C7—C8—C9 | 119.59 (18) | C38—C39—C40 | 123.0 (2) |
C9—C8—H8 | 120.2 | C40—C39—H39 | 118.5 |
N1—C9—C8 | 122.90 (17) | C39—C40—H40 | 119.8 |
N1—C9—C10 | 119.42 (15) | C41—C40—C39 | 120.3 (2) |
C8—C9—C10 | 117.64 (16) | C41—C40—H40 | 119.8 |
N2—C10—C9 | 114.35 (14) | C40—C41—H41 | 120.6 |
N2—C10—H10A | 108.7 | C40—C41—C42 | 118.7 (2) |
N2—C10—H10B | 108.7 | C42—C41—H41 | 120.6 |
C9—C10—H10A | 108.7 | C41—C42—H42 | 119.7 |
C9—C10—H10B | 108.7 | C41—C42—C43 | 120.5 (2) |
H10A—C10—H10B | 107.6 | C43—C42—H42 | 119.7 |
N2—C11—H11A | 109.2 | C38—C43—H43 | 118.7 |
N2—C11—H11B | 109.2 | C42—C43—C38 | 122.6 (2) |
N2—C11—C12 | 112.10 (15) | C42—C43—H43 | 118.7 |
H11A—C11—H11B | 107.9 | C45—C44—B1 | 124.36 (16) |
C12—C11—H11A | 109.2 | C49—C44—C45 | 114.81 (17) |
C12—C11—H11B | 109.2 | C49—C44—B1 | 120.83 (16) |
N3—C12—C11 | 119.00 (16) | C44—C45—H45 | 118.5 |
N3—C12—C13 | 123.29 (18) | C46—C45—C44 | 122.94 (18) |
C13—C12—C11 | 117.66 (18) | C46—C45—H45 | 118.5 |
C12—C13—H13 | 120.4 | C45—C46—H46 | 120.0 |
C14—C13—C12 | 119.1 (2) | C47—C46—C45 | 120.04 (18) |
C14—C13—H13 | 120.4 | C47—C46—H46 | 120.0 |
C13—C14—H14 | 120.1 | C46—C47—H47 | 120.5 |
C13—C14—C15 | 119.9 (2) | C46—C47—C48 | 118.94 (19) |
C15—C14—H14 | 120.1 | C48—C47—H47 | 120.5 |
C14—C15—C16 | 123.2 (2) | C47—C48—H48 | 119.8 |
C14—C15—C20 | 118.2 (2) | C47—C48—C49 | 120.4 (2) |
C16—C15—C20 | 118.5 (2) | C49—C48—H48 | 119.8 |
C15—C16—H16 | 119.6 | C44—C49—H49 | 118.6 |
C17—C16—C15 | 120.8 (3) | C48—C49—C44 | 122.9 (2) |
C17—C16—H16 | 119.6 | C48—C49—H49 | 118.6 |
C16—C17—H17 | 119.6 | C32—B1—C26 | 106.64 (15) |
C16—C17—C18 | 120.9 (2) | C32—B1—C38 | 111.30 (14) |
C18—C17—H17 | 119.6 | C32—B1—C44 | 109.25 (14) |
C17—C18—H18 | 119.9 | C38—B1—C26 | 110.86 (14) |
C19—C18—C17 | 120.3 (3) | C44—B1—C26 | 110.05 (14) |
C19—C18—H18 | 119.9 | C44—B1—C38 | 108.71 (15) |
C18—C19—H19 | 119.9 | | |
| | | |
Mn1—O1—C22—C21 | 38.51 (19) | C20—N3—C12—C11 | −175.83 (16) |
Mn1—O2—C24—O3 | 10.6 (3) | C20—N3—C12—C13 | 1.6 (3) |
Mn1—O2—C24—C25 | −170.5 (2) | C20—C15—C16—C17 | 0.1 (4) |
Mn1i—O3—C24—O2 | −52.6 (4) | C21—N2—C10—C9 | 90.09 (19) |
Mn1i—O3—C24—C25 | 128.6 (3) | C21—N2—C11—C12 | −73.32 (19) |
Mn1—N1—C1—C2 | 3.7 (2) | C23—O1—C22—C21 | 178.99 (18) |
Mn1—N1—C1—C6 | −176.51 (12) | C26—C27—C28—C29 | 0.0 (4) |
Mn1—N1—C9—C8 | 178.81 (14) | C27—C26—C31—C30 | 0.3 (3) |
Mn1—N1—C9—C10 | −3.4 (2) | C27—C26—B1—C32 | 47.7 (2) |
Mn1—N2—C10—C9 | −29.63 (18) | C27—C26—B1—C38 | −73.6 (2) |
Mn1—N2—C11—C12 | 43.31 (17) | C27—C26—B1—C44 | 166.12 (17) |
Mn1—N2—C21—C22 | 46.04 (18) | C27—C28—C29—C30 | −0.4 (4) |
Mn1—N3—C12—C11 | −4.3 (2) | C28—C29—C30—C31 | 0.7 (4) |
Mn1—N3—C12—C13 | 173.17 (18) | C29—C30—C31—C26 | −0.7 (4) |
Mn1—N3—C20—C15 | −167.79 (15) | C31—C26—C27—C28 | 0.0 (3) |
Mn1—N3—C20—C19 | 10.9 (3) | C31—C26—B1—C32 | −128.48 (19) |
N1—C1—C2—C3 | −178.6 (2) | C31—C26—B1—C38 | 110.2 (2) |
N1—C1—C6—C5 | 178.65 (18) | C31—C26—B1—C44 | −10.1 (2) |
N1—C1—C6—C7 | −1.4 (3) | C32—C33—C34—C35 | 1.4 (3) |
N1—C9—C10—N2 | 23.0 (2) | C33—C32—C37—C36 | 0.8 (2) |
N2—C11—C12—N3 | −26.8 (2) | C33—C32—B1—C26 | −139.84 (16) |
N2—C11—C12—C13 | 155.63 (19) | C33—C32—B1—C38 | −18.8 (2) |
N2—C21—C22—O1 | −57.5 (2) | C33—C32—B1—C44 | 101.24 (18) |
N3—C12—C13—C14 | −3.4 (4) | C33—C34—C35—C36 | 0.2 (3) |
C1—N1—C9—C8 | 1.9 (3) | C34—C35—C36—C37 | −1.3 (3) |
C1—N1—C9—C10 | 179.71 (16) | C35—C36—C37—C32 | 0.8 (3) |
C1—C2—C3—C4 | −0.8 (4) | C37—C32—C33—C34 | −1.8 (2) |
C1—C6—C7—C8 | 1.3 (3) | C37—C32—B1—C26 | 41.6 (2) |
C2—C1—C6—C5 | −1.6 (3) | C37—C32—B1—C38 | 162.65 (15) |
C2—C1—C6—C7 | 178.30 (19) | C37—C32—B1—C44 | −77.29 (19) |
C2—C3—C4—C5 | −0.1 (4) | C38—C39—C40—C41 | 2.1 (4) |
C3—C4—C5—C6 | 0.1 (4) | C39—C38—C43—C42 | 1.1 (3) |
C4—C5—C6—C1 | 0.8 (3) | C39—C38—B1—C26 | −153.23 (18) |
C4—C5—C6—C7 | −179.1 (2) | C39—C38—B1—C32 | 88.2 (2) |
C5—C6—C7—C8 | −178.8 (2) | C39—C38—B1—C44 | −32.1 (2) |
C6—C1—C2—C3 | 1.6 (3) | C39—C40—C41—C42 | 0.5 (4) |
C6—C7—C8—C9 | 0.4 (3) | C40—C41—C42—C43 | −2.2 (3) |
C7—C8—C9—N1 | −2.1 (3) | C41—C42—C43—C38 | 1.4 (3) |
C7—C8—C9—C10 | −179.91 (19) | C43—C38—C39—C40 | −2.8 (3) |
C8—C9—C10—N2 | −159.09 (17) | C43—C38—B1—C26 | 28.2 (2) |
C9—N1—C1—C2 | −179.88 (17) | C43—C38—B1—C32 | −90.3 (2) |
C9—N1—C1—C6 | −0.1 (2) | C43—C38—B1—C44 | 149.32 (17) |
C10—N2—C11—C12 | 163.18 (16) | C44—C45—C46—C47 | 0.2 (3) |
C10—N2—C21—C22 | −74.9 (2) | C45—C44—C49—C48 | 1.3 (3) |
C11—N2—C10—C9 | −148.00 (16) | C45—C44—B1—C26 | −107.56 (19) |
C11—N2—C21—C22 | 162.47 (16) | C45—C44—B1—C32 | 9.2 (2) |
C11—C12—C13—C14 | 174.1 (2) | C45—C44—B1—C38 | 130.85 (17) |
C12—N3—C20—C15 | 2.0 (3) | C45—C46—C47—C48 | 1.4 (3) |
C12—N3—C20—C19 | −179.26 (19) | C46—C47—C48—C49 | −1.6 (4) |
C12—C13—C14—C15 | 1.4 (4) | C47—C48—C49—C44 | 0.2 (4) |
C13—C14—C15—C16 | −178.7 (3) | C49—C44—C45—C46 | −1.5 (3) |
C13—C14—C15—C20 | 2.0 (4) | C49—C44—B1—C26 | 72.5 (2) |
C14—C15—C16—C17 | −179.2 (3) | C49—C44—B1—C32 | −170.74 (18) |
C14—C15—C20—N3 | −3.8 (3) | C49—C44—B1—C38 | −49.1 (2) |
C14—C15—C20—C19 | 177.5 (2) | B1—C26—C27—C28 | −176.5 (2) |
C15—C16—C17—C18 | 1.2 (5) | B1—C26—C31—C30 | 176.7 (2) |
C16—C15—C20—N3 | 176.9 (2) | B1—C32—C33—C34 | 179.55 (16) |
C16—C15—C20—C19 | −1.9 (3) | B1—C32—C37—C36 | 179.43 (16) |
C16—C17—C18—C19 | −0.7 (5) | B1—C38—C39—C40 | 178.5 (2) |
C17—C18—C19—C20 | −1.1 (4) | B1—C38—C43—C42 | 179.73 (18) |
C18—C19—C20—N3 | −176.4 (2) | B1—C44—C45—C46 | 178.56 (16) |
C18—C19—C20—C15 | 2.3 (3) | B1—C44—C49—C48 | −178.8 (2) |
Symmetry code: (i) −x, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) topCg9 and Cg12 are the centroids of the
C32–C37 and C44–C49 rings, respectively. |
D—H···A | D—H | H···A | D···A | D—H···A |
C2—H2···O2 | 0.95 | 2.49 | 3.366 (3) | 154 |
C19—H19···O2 | 0.95 | 2.31 | 3.199 (3) | 155 |
C23—H23A···O2 | 0.98 | 2.31 | 3.1767 (2) | 119 |
C29—H29···Cl2ii | 0.95 | 2.65 | 3.5305 (2) | 155 |
C8—H8···Cg11iii | 0.95 | 2.68 | 3.5556 (2) | 153 |
C11—H11B···Cg11iv | 0.99 | 2.81 | 3.7195 (2) | 152 |
C23—H23B···Cg9 | 0.98 | 2.78 | 3.7034 (2) | 157 |
Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) −x+1, −y+1, −z; (iv) x+1, y, z. |
(Acetato-
κO)[2-hydroxy-
N,
N-bis(quinolin-2-ylmethyl)ethanamine-
κ4N,
N',
N'',
O](methanol-
κO)manganese(II) tetraphenylborate methanol monosolvate (2)
top
Crystal data top
[Mn(C2H3O2)(C22H21N3O)(CH4O)](C24H20B)·CH4O | F(000) = 1772 |
Mr = 840.69 | Dx = 1.295 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 10.3504 (3) Å | Cell parameters from 8395 reflections |
b = 17.4824 (5) Å | θ = 2.4–32.4° |
c = 23.9618 (9) Å | µ = 0.36 mm−1 |
β = 96.222 (3)° | T = 173 K |
V = 4310.3 (3) Å3 | Prism, colourless |
Z = 4 | 0.34 × 0.28 × 0.26 mm |
Data collection top
Rigaku Oxford Diffraction Gemini Eos diffractometer | 14443 independent reflections |
Radiation source: fine-focus sealed X-ray tube | 10348 reflections with I > 2σ(I) |
Detector resolution: 16.0416 pixels mm-1 | Rint = 0.032 |
ω scans | θmax = 32.9°, θmin = 2.4° |
Absorption correction: multi-scan (CrysAlisPro; Rigaku OD, 2019) | h = −15→12 |
Tmin = 0.845, Tmax = 1.000 | k = −25→15 |
31473 measured reflections | l = −34→36 |
Refinement top
Refinement on F2 | Primary atom site location: dual |
Least-squares matrix: full | Hydrogen site location: mixed |
R[F2 > 2σ(F2)] = 0.054 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.149 | w = 1/[σ2(Fo2) + (0.0597P)2 + 1.7892P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
14443 reflections | Δρmax = 0.67 e Å−3 |
582 parameters | Δρmin = −0.44 e Å−3 |
85 restraints | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mn1 | 0.20955 (3) | 0.33373 (2) | 0.52463 (2) | 0.02919 (8) | |
O1 | 0.28258 (14) | 0.44314 (8) | 0.52710 (7) | 0.0462 (4) | |
O2 | 0.13629 (13) | 0.53266 (9) | 0.50981 (7) | 0.0474 (4) | |
C21 | −0.0123 (4) | 0.2185 (2) | 0.51942 (16) | 0.0392 (8) | 0.791 (5) |
H21A | −0.046372 | 0.236717 | 0.554101 | 0.047* | 0.791 (5) |
H21B | −0.050269 | 0.167489 | 0.510100 | 0.047* | 0.791 (5) |
C22 | −0.0519 (2) | 0.27345 (14) | 0.47199 (13) | 0.0418 (7) | 0.791 (5) |
H22A | −0.026426 | 0.252695 | 0.436329 | 0.050* | 0.791 (5) |
H22B | −0.147385 | 0.280376 | 0.467818 | 0.050* | 0.791 (5) |
O3 | 0.0113 (7) | 0.3457 (3) | 0.4842 (2) | 0.0403 (9) | 0.791 (5) |
H3 | −0.040 (3) | 0.3839 (18) | 0.4820 (17) | 0.060* | 0.791 (5) |
C21B | −0.0034 (13) | 0.2064 (8) | 0.5036 (7) | 0.037 (2) | 0.209 (5) |
H21C | −0.047254 | 0.162125 | 0.519187 | 0.044* | 0.209 (5) |
H21D | −0.006777 | 0.200111 | 0.462437 | 0.044* | 0.209 (5) |
C22B | −0.0669 (8) | 0.2791 (5) | 0.5177 (5) | 0.0389 (19) | 0.209 (5) |
H22C | −0.157693 | 0.280497 | 0.499824 | 0.047* | 0.209 (5) |
H22D | −0.067722 | 0.283649 | 0.558803 | 0.047* | 0.209 (5) |
O3B | 0.008 (3) | 0.3419 (13) | 0.4966 (10) | 0.043 (3) | 0.209 (5) |
H3B | −0.056 (11) | 0.371 (8) | 0.499 (7) | 0.065* | 0.209 (5) |
O4 | 0.11509 (17) | 0.35761 (10) | 0.60633 (7) | 0.0527 (4) | |
H4 | 0.055 (2) | 0.3937 (15) | 0.5997 (13) | 0.079* | |
N1 | 0.13266 (14) | 0.21202 (8) | 0.52926 (7) | 0.0303 (3) | |
N2 | 0.25628 (13) | 0.27746 (8) | 0.44162 (6) | 0.0266 (3) | |
N3 | 0.35823 (13) | 0.26902 (8) | 0.58298 (6) | 0.0252 (3) | |
C1 | 0.1944 (2) | 0.16292 (10) | 0.48974 (8) | 0.0357 (4) | |
H1A | 0.133326 | 0.121192 | 0.477214 | 0.043* | |
H1B | 0.272630 | 0.139148 | 0.510029 | 0.043* | |
C2 | 0.23347 (16) | 0.20309 (9) | 0.43876 (7) | 0.0280 (3) | |
C3 | 0.25111 (19) | 0.15814 (10) | 0.39141 (8) | 0.0334 (4) | |
H3A | 0.233076 | 0.104858 | 0.391410 | 0.040* | |
C4 | 0.29409 (19) | 0.19162 (11) | 0.34578 (8) | 0.0356 (4) | |
H4A | 0.308919 | 0.161726 | 0.313979 | 0.043* | |
C5 | 0.31655 (16) | 0.27117 (10) | 0.34599 (7) | 0.0283 (3) | |
C6 | 0.35729 (18) | 0.31007 (11) | 0.29957 (8) | 0.0353 (4) | |
H6 | 0.370740 | 0.282313 | 0.266608 | 0.042* | |
C7 | 0.37775 (18) | 0.38724 (12) | 0.30132 (9) | 0.0381 (4) | |
H7 | 0.405897 | 0.412934 | 0.269861 | 0.046* | |
C8 | 0.35708 (19) | 0.42820 (11) | 0.34959 (9) | 0.0393 (4) | |
H8 | 0.370369 | 0.481974 | 0.350415 | 0.047* | |
C9 | 0.31792 (18) | 0.39232 (10) | 0.39589 (9) | 0.0345 (4) | |
H9 | 0.305140 | 0.421140 | 0.428451 | 0.041* | |
C10 | 0.29674 (15) | 0.31276 (9) | 0.39503 (7) | 0.0259 (3) | |
C11 | 0.17185 (17) | 0.18520 (10) | 0.58677 (8) | 0.0312 (4) | |
H11A | 0.163531 | 0.128838 | 0.588150 | 0.037* | |
H11B | 0.113287 | 0.207489 | 0.612489 | 0.037* | |
C12 | 0.31033 (16) | 0.20774 (9) | 0.60597 (7) | 0.0267 (3) | |
C13 | 0.38127 (18) | 0.16443 (10) | 0.64823 (7) | 0.0312 (3) | |
H13 | 0.343839 | 0.120350 | 0.663192 | 0.037* | |
C14 | 0.50433 (18) | 0.18645 (11) | 0.66747 (7) | 0.0319 (4) | |
H14 | 0.552399 | 0.158636 | 0.696811 | 0.038* | |
C15 | 0.56008 (16) | 0.25053 (10) | 0.64375 (7) | 0.0276 (3) | |
C16 | 0.68919 (18) | 0.27456 (12) | 0.66024 (8) | 0.0364 (4) | |
H16 | 0.740753 | 0.248239 | 0.689357 | 0.044* | |
C17 | 0.73966 (18) | 0.33547 (12) | 0.63438 (9) | 0.0396 (4) | |
H17 | 0.826480 | 0.351267 | 0.645467 | 0.047* | |
C18 | 0.66421 (17) | 0.37488 (11) | 0.59156 (9) | 0.0356 (4) | |
H18 | 0.700919 | 0.416920 | 0.573713 | 0.043* | |
C19 | 0.53883 (17) | 0.35388 (10) | 0.57505 (8) | 0.0300 (3) | |
H19 | 0.488663 | 0.381583 | 0.546259 | 0.036* | |
C20 | 0.48377 (15) | 0.29084 (9) | 0.60089 (7) | 0.0250 (3) | |
C23 | 0.24089 (16) | 0.50955 (10) | 0.53307 (8) | 0.0303 (3) | |
C24 | 0.3267 (3) | 0.56395 (15) | 0.56863 (12) | 0.0614 (7) | |
H24A | 0.404881 | 0.574672 | 0.550308 | 0.092* | |
H24B | 0.351550 | 0.540939 | 0.605520 | 0.092* | |
H24C | 0.279510 | 0.611747 | 0.573258 | 0.092* | |
C25 | 0.1491 (3) | 0.3478 (2) | 0.66598 (13) | 0.0784 (10) | |
H25A | 0.236358 | 0.325640 | 0.672799 | 0.118* | |
H25B | 0.086276 | 0.313477 | 0.680887 | 0.118* | |
H25C | 0.147710 | 0.397564 | 0.684705 | 0.118* | |
C1A | 0.22940 (15) | 0.82390 (9) | 0.66632 (7) | 0.0259 (3) | |
C2A | 0.10210 (17) | 0.80890 (11) | 0.67793 (9) | 0.0355 (4) | |
H2A | 0.038937 | 0.848323 | 0.672024 | 0.043* | |
C3A | 0.06469 (19) | 0.73829 (13) | 0.69782 (10) | 0.0447 (5) | |
H3AA | −0.022383 | 0.730787 | 0.705735 | 0.054* | |
C4A | 0.1531 (2) | 0.67907 (11) | 0.70614 (9) | 0.0387 (4) | |
H4AA | 0.127219 | 0.630697 | 0.719175 | 0.046* | |
C5A | 0.27959 (18) | 0.69140 (10) | 0.69519 (8) | 0.0326 (4) | |
H5A | 0.341484 | 0.651201 | 0.700378 | 0.039* | |
C6A | 0.31643 (16) | 0.76255 (10) | 0.67659 (8) | 0.0297 (3) | |
H6A | 0.404714 | 0.770115 | 0.670519 | 0.036* | |
C7A | 0.31146 (15) | 0.89862 (10) | 0.57761 (7) | 0.0261 (3) | |
C8A | 0.3448 (2) | 0.83050 (11) | 0.55251 (9) | 0.0380 (4) | |
H8A | 0.343659 | 0.784419 | 0.573459 | 0.046* | |
C9A | 0.3796 (3) | 0.82714 (13) | 0.49820 (10) | 0.0529 (6) | |
H9A | 0.401198 | 0.779232 | 0.482977 | 0.063* | |
C10A | 0.3831 (2) | 0.89245 (14) | 0.46602 (9) | 0.0466 (5) | |
H10A | 0.406822 | 0.890104 | 0.428855 | 0.056* | |
C11A | 0.35142 (19) | 0.96101 (13) | 0.48919 (8) | 0.0389 (4) | |
H11C | 0.353786 | 1.006842 | 0.468020 | 0.047* | |
C12A | 0.31613 (17) | 0.96345 (11) | 0.54320 (8) | 0.0329 (4) | |
H12A | 0.293816 | 1.011597 | 0.557854 | 0.040* | |
C13A | 0.16269 (15) | 0.97007 (9) | 0.64705 (8) | 0.0267 (3) | |
C14A | 0.05958 (16) | 0.97907 (10) | 0.60442 (9) | 0.0353 (4) | |
H14A | 0.059256 | 0.949083 | 0.571341 | 0.042* | |
C15A | −0.04201 (17) | 1.02996 (11) | 0.60857 (11) | 0.0432 (5) | |
H15A | −0.110442 | 1.033710 | 0.578894 | 0.052* | |
C16A | −0.04368 (19) | 1.07520 (12) | 0.65585 (11) | 0.0474 (6) | |
H16A | −0.112196 | 1.110670 | 0.658681 | 0.057* | |
C17A | 0.0554 (2) | 1.06805 (12) | 0.69877 (10) | 0.0441 (5) | |
H17A | 0.055435 | 1.098602 | 0.731560 | 0.053* | |
C18A | 0.15569 (17) | 1.01606 (11) | 0.69413 (8) | 0.0335 (4) | |
H18A | 0.222400 | 1.011741 | 0.724482 | 0.040* | |
C19A | 0.41144 (14) | 0.93303 (9) | 0.68196 (7) | 0.0232 (3) | |
C20A | 0.51032 (15) | 0.97532 (10) | 0.66120 (8) | 0.0287 (3) | |
H20A | 0.501709 | 0.988501 | 0.622509 | 0.034* | |
C21A | 0.62107 (17) | 0.99890 (10) | 0.69507 (9) | 0.0352 (4) | |
H21E | 0.685705 | 1.027867 | 0.679253 | 0.042* | |
C22A | 0.63763 (18) | 0.98059 (11) | 0.75126 (9) | 0.0375 (4) | |
H22E | 0.713240 | 0.996573 | 0.774337 | 0.045* | |
C23A | 0.54236 (19) | 0.93855 (11) | 0.77356 (8) | 0.0366 (4) | |
H23A | 0.552187 | 0.925441 | 0.812265 | 0.044* | |
C24A | 0.43231 (17) | 0.91548 (10) | 0.73937 (7) | 0.0300 (3) | |
H24D | 0.368273 | 0.886520 | 0.755581 | 0.036* | |
B1 | 0.27814 (16) | 0.90606 (10) | 0.64275 (8) | 0.0242 (3) | |
O1S | −0.05332 (15) | 0.47197 (9) | 0.60054 (7) | 0.0472 (4) | |
H1S | −0.068772 | 0.486107 | 0.566974 | 0.071* | |
C1S | −0.0042 (2) | 0.53448 (14) | 0.63392 (11) | 0.0520 (6) | |
H1SA | −0.047010 | 0.581705 | 0.619749 | 0.078* | |
H1SB | 0.089674 | 0.538828 | 0.632230 | 0.078* | |
H1SC | −0.021328 | 0.526189 | 0.672897 | 0.078* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Mn1 | 0.02894 (13) | 0.02222 (13) | 0.03608 (15) | −0.00182 (9) | 0.00209 (10) | −0.00026 (10) |
O1 | 0.0414 (7) | 0.0229 (6) | 0.0737 (11) | 0.0002 (5) | 0.0041 (7) | −0.0025 (6) |
O2 | 0.0346 (7) | 0.0392 (8) | 0.0650 (10) | 0.0033 (6) | −0.0096 (7) | −0.0072 (7) |
C21 | 0.0324 (13) | 0.0326 (16) | 0.051 (2) | −0.0094 (11) | −0.0030 (14) | 0.0003 (13) |
C22 | 0.0340 (12) | 0.0340 (13) | 0.0541 (17) | −0.0049 (9) | −0.0099 (11) | −0.0010 (11) |
O3 | 0.0302 (12) | 0.0282 (13) | 0.060 (3) | 0.0003 (10) | −0.0077 (17) | −0.0041 (14) |
C21B | 0.029 (4) | 0.032 (4) | 0.047 (5) | −0.008 (3) | −0.001 (4) | −0.004 (4) |
C22B | 0.028 (3) | 0.032 (3) | 0.057 (4) | −0.005 (3) | 0.007 (3) | −0.003 (3) |
O3B | 0.036 (4) | 0.033 (4) | 0.059 (6) | 0.004 (3) | 0.000 (5) | 0.009 (4) |
O4 | 0.0568 (10) | 0.0561 (10) | 0.0459 (9) | 0.0133 (8) | 0.0089 (7) | −0.0098 (7) |
N1 | 0.0296 (7) | 0.0264 (7) | 0.0346 (8) | −0.0053 (5) | 0.0021 (6) | 0.0003 (6) |
N2 | 0.0274 (6) | 0.0215 (6) | 0.0306 (7) | −0.0026 (5) | 0.0017 (5) | 0.0030 (5) |
N3 | 0.0270 (6) | 0.0225 (6) | 0.0269 (7) | −0.0020 (5) | 0.0071 (5) | 0.0009 (5) |
C1 | 0.0546 (11) | 0.0213 (8) | 0.0311 (9) | −0.0066 (7) | 0.0039 (8) | 0.0011 (6) |
C2 | 0.0296 (8) | 0.0225 (7) | 0.0308 (8) | −0.0020 (6) | −0.0011 (6) | 0.0012 (6) |
C3 | 0.0442 (10) | 0.0214 (8) | 0.0341 (9) | −0.0025 (7) | 0.0028 (8) | −0.0008 (6) |
C4 | 0.0434 (10) | 0.0296 (9) | 0.0338 (9) | 0.0004 (7) | 0.0049 (8) | −0.0026 (7) |
C5 | 0.0252 (7) | 0.0271 (8) | 0.0324 (9) | 0.0023 (6) | 0.0020 (6) | 0.0035 (6) |
C6 | 0.0360 (9) | 0.0365 (10) | 0.0340 (9) | 0.0030 (7) | 0.0070 (7) | 0.0048 (7) |
C7 | 0.0360 (9) | 0.0384 (10) | 0.0408 (11) | 0.0013 (8) | 0.0074 (8) | 0.0119 (8) |
C8 | 0.0428 (10) | 0.0273 (9) | 0.0488 (12) | −0.0024 (7) | 0.0088 (9) | 0.0072 (8) |
C9 | 0.0383 (9) | 0.0253 (8) | 0.0408 (10) | −0.0028 (7) | 0.0086 (8) | 0.0013 (7) |
C10 | 0.0220 (7) | 0.0239 (7) | 0.0315 (8) | 0.0001 (6) | 0.0014 (6) | 0.0035 (6) |
C11 | 0.0313 (8) | 0.0287 (8) | 0.0348 (9) | −0.0063 (6) | 0.0092 (7) | 0.0016 (7) |
C12 | 0.0292 (8) | 0.0248 (8) | 0.0274 (8) | −0.0025 (6) | 0.0097 (6) | −0.0005 (6) |
C13 | 0.0380 (9) | 0.0280 (8) | 0.0287 (8) | −0.0022 (7) | 0.0085 (7) | 0.0041 (6) |
C14 | 0.0376 (9) | 0.0323 (9) | 0.0260 (8) | 0.0025 (7) | 0.0040 (7) | 0.0046 (6) |
C15 | 0.0295 (8) | 0.0273 (8) | 0.0269 (8) | 0.0024 (6) | 0.0069 (6) | −0.0012 (6) |
C16 | 0.0332 (9) | 0.0403 (10) | 0.0351 (10) | 0.0021 (7) | 0.0012 (7) | −0.0009 (8) |
C17 | 0.0291 (9) | 0.0454 (11) | 0.0439 (11) | −0.0068 (8) | 0.0032 (8) | −0.0025 (8) |
C18 | 0.0317 (8) | 0.0312 (9) | 0.0450 (11) | −0.0065 (7) | 0.0088 (8) | 0.0009 (7) |
C19 | 0.0309 (8) | 0.0249 (8) | 0.0352 (9) | −0.0017 (6) | 0.0073 (7) | 0.0022 (6) |
C20 | 0.0253 (7) | 0.0218 (7) | 0.0289 (8) | 0.0003 (6) | 0.0077 (6) | −0.0018 (6) |
C23 | 0.0299 (8) | 0.0254 (8) | 0.0354 (9) | −0.0037 (6) | 0.0027 (7) | −0.0017 (6) |
C24 | 0.0570 (14) | 0.0509 (14) | 0.0712 (18) | −0.0076 (11) | −0.0169 (12) | −0.0204 (12) |
C25 | 0.0734 (19) | 0.093 (2) | 0.0644 (19) | 0.0182 (16) | −0.0132 (15) | −0.0370 (17) |
C1A | 0.0239 (7) | 0.0248 (8) | 0.0289 (8) | −0.0040 (6) | 0.0030 (6) | −0.0026 (6) |
C2A | 0.0230 (7) | 0.0353 (9) | 0.0486 (11) | −0.0038 (7) | 0.0051 (7) | 0.0046 (8) |
C3A | 0.0304 (9) | 0.0429 (11) | 0.0615 (14) | −0.0123 (8) | 0.0087 (9) | 0.0073 (10) |
C4A | 0.0440 (10) | 0.0297 (9) | 0.0420 (11) | −0.0124 (8) | 0.0027 (8) | 0.0037 (7) |
C5A | 0.0384 (9) | 0.0242 (8) | 0.0344 (9) | −0.0020 (7) | −0.0001 (7) | −0.0023 (7) |
C6A | 0.0259 (7) | 0.0253 (8) | 0.0379 (9) | −0.0021 (6) | 0.0038 (7) | −0.0028 (7) |
C7A | 0.0205 (7) | 0.0277 (8) | 0.0301 (8) | −0.0019 (6) | 0.0020 (6) | −0.0039 (6) |
C8A | 0.0437 (10) | 0.0296 (9) | 0.0438 (11) | −0.0057 (8) | 0.0182 (9) | −0.0081 (8) |
C9A | 0.0690 (15) | 0.0421 (12) | 0.0532 (14) | −0.0081 (10) | 0.0323 (12) | −0.0192 (10) |
C10A | 0.0506 (12) | 0.0585 (14) | 0.0329 (10) | −0.0097 (10) | 0.0154 (9) | −0.0122 (9) |
C11A | 0.0372 (9) | 0.0489 (12) | 0.0302 (9) | 0.0006 (8) | 0.0024 (7) | 0.0031 (8) |
C12A | 0.0351 (9) | 0.0347 (9) | 0.0289 (9) | 0.0052 (7) | 0.0027 (7) | 0.0001 (7) |
C13A | 0.0200 (6) | 0.0222 (7) | 0.0387 (9) | −0.0020 (5) | 0.0075 (6) | −0.0002 (6) |
C14A | 0.0245 (8) | 0.0272 (8) | 0.0533 (12) | −0.0023 (6) | −0.0001 (7) | −0.0015 (8) |
C15A | 0.0201 (8) | 0.0336 (10) | 0.0754 (15) | −0.0017 (7) | 0.0028 (8) | 0.0101 (10) |
C16A | 0.0294 (9) | 0.0323 (10) | 0.0853 (17) | 0.0059 (7) | 0.0279 (10) | 0.0079 (10) |
C17A | 0.0428 (10) | 0.0351 (10) | 0.0598 (13) | 0.0029 (8) | 0.0296 (10) | −0.0042 (9) |
C18A | 0.0309 (8) | 0.0313 (9) | 0.0404 (10) | −0.0003 (7) | 0.0132 (7) | −0.0019 (7) |
C19A | 0.0208 (6) | 0.0186 (7) | 0.0304 (8) | −0.0006 (5) | 0.0041 (6) | −0.0026 (6) |
C20A | 0.0243 (7) | 0.0267 (8) | 0.0353 (9) | −0.0032 (6) | 0.0036 (6) | 0.0037 (6) |
C21A | 0.0239 (7) | 0.0265 (8) | 0.0548 (12) | −0.0052 (6) | 0.0023 (7) | 0.0021 (8) |
C22A | 0.0300 (8) | 0.0280 (9) | 0.0512 (12) | 0.0005 (7) | −0.0104 (8) | −0.0079 (8) |
C23A | 0.0415 (10) | 0.0341 (10) | 0.0325 (9) | 0.0007 (8) | −0.0036 (8) | −0.0040 (7) |
C24A | 0.0310 (8) | 0.0292 (8) | 0.0303 (8) | −0.0034 (6) | 0.0060 (7) | −0.0029 (6) |
B1 | 0.0208 (7) | 0.0218 (8) | 0.0304 (9) | −0.0016 (6) | 0.0045 (6) | −0.0025 (6) |
O1S | 0.0457 (8) | 0.0450 (9) | 0.0509 (9) | −0.0040 (7) | 0.0050 (7) | −0.0076 (7) |
C1S | 0.0468 (12) | 0.0492 (13) | 0.0588 (15) | 0.0004 (10) | 0.0004 (10) | −0.0151 (11) |
Geometric parameters (Å, º) top
Mn1—O1 | 2.0551 (14) | C18—H18 | 0.9500 |
Mn1—O3 | 2.182 (7) | C18—C19 | 1.365 (2) |
Mn1—O3B | 2.13 (3) | C19—H19 | 0.9500 |
Mn1—O4 | 2.3190 (16) | C19—C20 | 1.414 (2) |
Mn1—N1 | 2.2787 (15) | C23—C24 | 1.501 (3) |
Mn1—N2 | 2.3167 (15) | C24—H24A | 0.9800 |
Mn1—N3 | 2.2664 (14) | C24—H24B | 0.9800 |
O1—C23 | 1.252 (2) | C24—H24C | 0.9800 |
O2—C23 | 1.231 (2) | C25—H25A | 0.9800 |
C21—H21A | 0.9900 | C25—H25B | 0.9800 |
C21—H21B | 0.9900 | C25—H25C | 0.9800 |
C21—C22 | 1.511 (5) | C1A—C2A | 1.401 (2) |
C21—N1 | 1.497 (4) | C1A—C6A | 1.405 (2) |
C22—H22A | 0.9900 | C1A—B1 | 1.643 (2) |
C22—H22B | 0.9900 | C2A—H2A | 0.9500 |
C22—O3 | 1.438 (5) | C2A—C3A | 1.393 (3) |
O3—H3 | 0.849 (18) | C3A—H3AA | 0.9500 |
C21B—H21C | 0.9900 | C3A—C4A | 1.382 (3) |
C21B—H21D | 0.9900 | C4A—H4AA | 0.9500 |
C21B—C22B | 1.487 (13) | C4A—C5A | 1.380 (3) |
C21B—N1 | 1.477 (13) | C5A—H5A | 0.9500 |
C22B—H22C | 0.9900 | C5A—C6A | 1.389 (2) |
C22B—H22D | 0.9900 | C6A—H6A | 0.9500 |
C22B—O3B | 1.463 (16) | C7A—C8A | 1.394 (2) |
O3B—H3B | 0.84 (2) | C7A—C12A | 1.406 (3) |
O4—H4 | 0.890 (17) | C7A—B1 | 1.640 (3) |
O4—C25 | 1.445 (3) | C8A—H8A | 0.9500 |
N1—C1 | 1.474 (2) | C8A—C9A | 1.389 (3) |
N1—C11 | 1.470 (2) | C9A—H9A | 0.9500 |
N2—C2 | 1.322 (2) | C9A—C10A | 1.380 (3) |
N2—C10 | 1.380 (2) | C10A—H10A | 0.9500 |
N3—C12 | 1.325 (2) | C10A—C11A | 1.375 (3) |
N3—C20 | 1.377 (2) | C11A—H11C | 0.9500 |
C1—H1A | 0.9900 | C11A—C12A | 1.383 (3) |
C1—H1B | 0.9900 | C12A—H12A | 0.9500 |
C1—C2 | 1.502 (2) | C13A—C14A | 1.404 (2) |
C2—C3 | 1.408 (3) | C13A—C18A | 1.394 (3) |
C3—H3A | 0.9500 | C13A—B1 | 1.648 (2) |
C3—C4 | 1.357 (3) | C14A—H14A | 0.9500 |
C4—H4A | 0.9500 | C14A—C15A | 1.389 (3) |
C4—C5 | 1.410 (3) | C15A—H15A | 0.9500 |
C5—C6 | 1.407 (3) | C15A—C16A | 1.383 (3) |
C5—C10 | 1.415 (2) | C16A—H16A | 0.9500 |
C6—H6 | 0.9500 | C16A—C17A | 1.377 (3) |
C6—C7 | 1.366 (3) | C17A—H17A | 0.9500 |
C7—H7 | 0.9500 | C17A—C18A | 1.393 (3) |
C7—C8 | 1.396 (3) | C18A—H18A | 0.9500 |
C8—H8 | 0.9500 | C19A—C20A | 1.397 (2) |
C8—C9 | 1.373 (3) | C19A—C24A | 1.403 (2) |
C9—H9 | 0.9500 | C19A—B1 | 1.651 (2) |
C9—C10 | 1.408 (2) | C20A—H20A | 0.9500 |
C11—H11A | 0.9900 | C20A—C21A | 1.393 (2) |
C11—H11B | 0.9900 | C21A—H21E | 0.9500 |
C11—C12 | 1.509 (2) | C21A—C22A | 1.376 (3) |
C12—C13 | 1.406 (2) | C22A—H22E | 0.9500 |
C13—H13 | 0.9500 | C22A—C23A | 1.383 (3) |
C13—C14 | 1.362 (3) | C23A—H23A | 0.9500 |
C14—H14 | 0.9500 | C23A—C24A | 1.389 (2) |
C14—C15 | 1.408 (2) | C24A—H24D | 0.9500 |
C15—C16 | 1.416 (3) | O1S—H1S | 0.8400 |
C15—C20 | 1.414 (2) | O1S—C1S | 1.416 (3) |
C16—H16 | 0.9500 | C1S—H1SA | 0.9800 |
C16—C17 | 1.364 (3) | C1S—H1SB | 0.9800 |
C17—H17 | 0.9500 | C1S—H1SC | 0.9800 |
C17—C18 | 1.401 (3) | | |
| | | |
O1—Mn1—O3 | 104.41 (14) | C14—C15—C20 | 117.95 (15) |
O1—Mn1—O3B | 107.0 (6) | C20—C15—C16 | 119.40 (16) |
O1—Mn1—O4 | 89.75 (7) | C15—C16—H16 | 120.0 |
O1—Mn1—N2 | 108.03 (6) | C17—C16—C15 | 120.08 (18) |
O1—Mn1—N3 | 102.93 (6) | C17—C16—H16 | 120.0 |
O3—Mn1—O4 | 83.98 (17) | C16—C17—H17 | 119.8 |
O3—Mn1—N1 | 78.14 (13) | C16—C17—C18 | 120.39 (17) |
O3—Mn1—N2 | 86.19 (17) | C18—C17—H17 | 119.8 |
O3B—Mn1—O4 | 76.4 (7) | C17—C18—H18 | 119.4 |
O3B—Mn1—N1 | 75.0 (5) | C19—C18—C17 | 121.11 (17) |
O3B—Mn1—N2 | 92.6 (8) | C19—C18—H18 | 119.4 |
O3B—Mn1—N3 | 143.7 (5) | C18—C19—H19 | 120.1 |
N1—Mn1—O4 | 86.88 (6) | C18—C19—C20 | 119.89 (17) |
N1—Mn1—N2 | 75.63 (5) | C20—C19—H19 | 120.1 |
N1—Mn1—N3 | 73.81 (5) | N3—C20—C15 | 121.47 (15) |
O3—Mn1—N3 | 149.83 (12) | N3—C20—C19 | 119.39 (15) |
O1—Mn1—N1 | 175.54 (6) | C15—C20—C19 | 119.12 (15) |
N2—Mn1—O4 | 161.38 (6) | O1—C23—C24 | 117.54 (18) |
N3—Mn1—O4 | 83.64 (6) | O2—C23—O1 | 123.34 (17) |
N3—Mn1—N2 | 97.28 (5) | O2—C23—C24 | 119.07 (18) |
C23—O1—Mn1 | 137.39 (13) | C23—C24—H24A | 109.5 |
H21A—C21—H21B | 108.1 | C23—C24—H24B | 109.5 |
C22—C21—H21A | 109.5 | C23—C24—H24C | 109.5 |
C22—C21—H21B | 109.5 | H24A—C24—H24B | 109.5 |
N1—C21—H21A | 109.5 | H24A—C24—H24C | 109.5 |
N1—C21—H21B | 109.5 | H24B—C24—H24C | 109.5 |
N1—C21—C22 | 110.6 (3) | O4—C25—H25A | 109.5 |
C21—C22—H22A | 109.9 | O4—C25—H25B | 109.5 |
C21—C22—H22B | 109.9 | O4—C25—H25C | 109.5 |
H22A—C22—H22B | 108.3 | H25A—C25—H25B | 109.5 |
O3—C22—C21 | 109.0 (3) | H25A—C25—H25C | 109.5 |
O3—C22—H22A | 109.9 | H25B—C25—H25C | 109.5 |
O3—C22—H22B | 109.9 | C2A—C1A—C6A | 114.92 (16) |
Mn1—O3—H3 | 131 (3) | C2A—C1A—B1 | 124.23 (15) |
C22—O3—Mn1 | 113.0 (4) | C6A—C1A—B1 | 120.85 (14) |
C22—O3—H3 | 114 (3) | C1A—C2A—H2A | 118.8 |
H21C—C21B—H21D | 108.7 | C3A—C2A—C1A | 122.42 (18) |
C22B—C21B—H21C | 110.6 | C3A—C2A—H2A | 118.8 |
C22B—C21B—H21D | 110.6 | C2A—C3A—H3AA | 119.7 |
N1—C21B—H21C | 110.6 | C4A—C3A—C2A | 120.60 (18) |
N1—C21B—H21D | 110.6 | C4A—C3A—H3AA | 119.7 |
N1—C21B—C22B | 105.9 (9) | C3A—C4A—H4AA | 120.6 |
C21B—C22B—H22C | 110.2 | C5A—C4A—C3A | 118.86 (17) |
C21B—C22B—H22D | 110.2 | C5A—C4A—H4AA | 120.6 |
H22C—C22B—H22D | 108.5 | C4A—C5A—H5A | 120.0 |
O3B—C22B—C21B | 107.5 (15) | C4A—C5A—C6A | 120.01 (17) |
O3B—C22B—H22C | 110.2 | C6A—C5A—H5A | 120.0 |
O3B—C22B—H22D | 110.2 | C1A—C6A—H6A | 118.4 |
Mn1—O3B—H3B | 141 (10) | C5A—C6A—C1A | 123.15 (16) |
C22B—O3B—Mn1 | 112.2 (16) | C5A—C6A—H6A | 118.4 |
C22B—O3B—H3B | 90 (10) | C8A—C7A—C12A | 114.20 (16) |
Mn1—O4—H4 | 109 (2) | C8A—C7A—B1 | 124.47 (16) |
C25—O4—Mn1 | 137.22 (16) | C12A—C7A—B1 | 121.23 (15) |
C25—O4—H4 | 111 (2) | C7A—C8A—H8A | 118.6 |
C21—N1—Mn1 | 105.73 (17) | C9A—C8A—C7A | 122.81 (19) |
C21B—N1—Mn1 | 111.4 (6) | C9A—C8A—H8A | 118.6 |
C1—N1—Mn1 | 109.55 (11) | C8A—C9A—H9A | 119.5 |
C1—N1—C21 | 116.0 (2) | C10A—C9A—C8A | 120.9 (2) |
C1—N1—C21B | 98.8 (5) | C10A—C9A—H9A | 119.5 |
C11—N1—Mn1 | 106.33 (10) | C9A—C10A—H10A | 120.9 |
C11—N1—C21 | 109.97 (19) | C11A—C10A—C9A | 118.26 (19) |
C11—N1—C21B | 121.5 (7) | C11A—C10A—H10A | 120.9 |
C11—N1—C1 | 108.77 (14) | C10A—C11A—H11C | 119.9 |
C2—N2—Mn1 | 114.17 (11) | C10A—C11A—C12A | 120.2 (2) |
C2—N2—C10 | 117.78 (15) | C12A—C11A—H11C | 119.9 |
C10—N2—Mn1 | 127.93 (11) | C7A—C12A—H12A | 118.2 |
C12—N3—Mn1 | 113.60 (11) | C11A—C12A—C7A | 123.60 (18) |
C12—N3—C20 | 118.50 (14) | C11A—C12A—H12A | 118.2 |
C20—N3—Mn1 | 127.48 (11) | C14A—C13A—B1 | 121.98 (15) |
N1—C1—H1A | 108.5 | C18A—C13A—C14A | 114.98 (16) |
N1—C1—H1B | 108.5 | C18A—C13A—B1 | 122.95 (15) |
N1—C1—C2 | 115.08 (15) | C13A—C14A—H14A | 118.6 |
H1A—C1—H1B | 107.5 | C15A—C14A—C13A | 122.8 (2) |
C2—C1—H1A | 108.5 | C15A—C14A—H14A | 118.6 |
C2—C1—H1B | 108.5 | C14A—C15A—H15A | 119.9 |
N2—C2—C1 | 118.68 (16) | C16A—C15A—C14A | 120.1 (2) |
N2—C2—C3 | 123.55 (16) | C16A—C15A—H15A | 119.9 |
C3—C2—C1 | 117.66 (15) | C15A—C16A—H16A | 120.5 |
C2—C3—H3A | 120.3 | C17A—C16A—C15A | 119.03 (18) |
C4—C3—C2 | 119.41 (17) | C17A—C16A—H16A | 120.5 |
C4—C3—H3A | 120.3 | C16A—C17A—H17A | 120.0 |
C3—C4—H4A | 120.3 | C16A—C17A—C18A | 120.0 (2) |
C3—C4—C5 | 119.39 (17) | C18A—C17A—H17A | 120.0 |
C5—C4—H4A | 120.3 | C13A—C18A—H18A | 118.5 |
C4—C5—C10 | 118.09 (16) | C17A—C18A—C13A | 123.07 (19) |
C6—C5—C4 | 122.50 (17) | C17A—C18A—H18A | 118.5 |
C6—C5—C10 | 119.40 (16) | C20A—C19A—C24A | 115.08 (15) |
C5—C6—H6 | 119.6 | C20A—C19A—B1 | 123.20 (15) |
C7—C6—C5 | 120.80 (19) | C24A—C19A—B1 | 121.72 (14) |
C7—C6—H6 | 119.6 | C19A—C20A—H20A | 118.7 |
C6—C7—H7 | 120.2 | C21A—C20A—C19A | 122.51 (17) |
C6—C7—C8 | 119.66 (18) | C21A—C20A—H20A | 118.7 |
C8—C7—H7 | 120.2 | C20A—C21A—H21E | 119.7 |
C7—C8—H8 | 119.3 | C22A—C21A—C20A | 120.55 (17) |
C9—C8—C7 | 121.33 (18) | C22A—C21A—H21E | 119.7 |
C9—C8—H8 | 119.3 | C21A—C22A—H22E | 120.6 |
C8—C9—H9 | 120.1 | C21A—C22A—C23A | 118.90 (17) |
C8—C9—C10 | 119.90 (18) | C23A—C22A—H22E | 120.6 |
C10—C9—H9 | 120.1 | C22A—C23A—H23A | 120.0 |
N2—C10—C5 | 121.73 (15) | C22A—C23A—C24A | 119.99 (18) |
N2—C10—C9 | 119.36 (16) | C24A—C23A—H23A | 120.0 |
C9—C10—C5 | 118.90 (16) | C19A—C24A—H24D | 118.5 |
N1—C11—H11A | 109.4 | C23A—C24A—C19A | 122.97 (17) |
N1—C11—H11B | 109.4 | C23A—C24A—H24D | 118.5 |
N1—C11—C12 | 111.03 (14) | C1A—B1—C13A | 108.68 (13) |
H11A—C11—H11B | 108.0 | C1A—B1—C19A | 108.83 (13) |
C12—C11—H11A | 109.4 | C7A—B1—C1A | 111.22 (13) |
C12—C11—H11B | 109.4 | C7A—B1—C13A | 110.01 (14) |
N3—C12—C11 | 118.03 (15) | C7A—B1—C19A | 108.38 (12) |
N3—C12—C13 | 123.03 (16) | C13A—B1—C19A | 109.71 (13) |
C13—C12—C11 | 118.92 (15) | C1S—O1S—H1S | 109.5 |
C12—C13—H13 | 120.4 | O1S—C1S—H1SA | 109.5 |
C14—C13—C12 | 119.19 (16) | O1S—C1S—H1SB | 109.5 |
C14—C13—H13 | 120.4 | O1S—C1S—H1SC | 109.5 |
C13—C14—H14 | 120.1 | H1SA—C1S—H1SB | 109.5 |
C13—C14—C15 | 119.83 (16) | H1SA—C1S—H1SC | 109.5 |
C15—C14—H14 | 120.1 | H1SB—C1S—H1SC | 109.5 |
C14—C15—C16 | 122.64 (17) | | |
| | | |
Mn1—O1—C23—O2 | −42.8 (3) | C16—C15—C20—C19 | 0.6 (2) |
Mn1—O1—C23—C24 | 139.8 (2) | C16—C17—C18—C19 | 0.5 (3) |
Mn1—N1—C1—C2 | −29.29 (19) | C17—C18—C19—C20 | −0.7 (3) |
Mn1—N1—C11—C12 | −43.03 (16) | C18—C19—C20—N3 | −178.44 (16) |
Mn1—N2—C2—C1 | −6.0 (2) | C18—C19—C20—C15 | 0.1 (3) |
Mn1—N2—C2—C3 | 177.88 (14) | C20—N3—C12—C11 | 178.90 (14) |
Mn1—N2—C10—C5 | −177.28 (11) | C20—N3—C12—C13 | 0.7 (2) |
Mn1—N2—C10—C9 | 2.2 (2) | C20—C15—C16—C17 | −0.9 (3) |
Mn1—N3—C12—C11 | 5.76 (19) | C1A—C2A—C3A—C4A | −1.0 (3) |
Mn1—N3—C12—C13 | −172.45 (13) | C2A—C1A—C6A—C5A | 1.9 (3) |
Mn1—N3—C20—C15 | 170.56 (12) | C2A—C1A—B1—C7A | −110.51 (19) |
Mn1—N3—C20—C19 | −10.9 (2) | C2A—C1A—B1—C13A | 10.7 (2) |
C21—C22—O3—Mn1 | 37.8 (4) | C2A—C1A—B1—C19A | 130.17 (18) |
C21—N1—C1—C2 | 90.3 (2) | C2A—C3A—C4A—C5A | 0.9 (3) |
C21—N1—C11—C12 | −157.0 (2) | C3A—C4A—C5A—C6A | 0.5 (3) |
C22—C21—N1—Mn1 | 43.1 (3) | C4A—C5A—C6A—C1A | −2.0 (3) |
C22—C21—N1—C1 | −78.6 (3) | C6A—C1A—C2A—C3A | −0.4 (3) |
C22—C21—N1—C11 | 157.5 (2) | C6A—C1A—B1—C7A | 69.80 (19) |
C21B—C22B—O3B—Mn1 | −52.1 (17) | C6A—C1A—B1—C13A | −168.96 (15) |
C21B—N1—C1—C2 | 87.2 (7) | C6A—C1A—B1—C19A | −49.5 (2) |
C21B—N1—C11—C12 | −171.7 (6) | C7A—C8A—C9A—C10A | 0.2 (4) |
C22B—C21B—N1—Mn1 | −36.3 (13) | C8A—C7A—C12A—C11A | −0.4 (3) |
C22B—C21B—N1—C1 | −151.4 (10) | C8A—C7A—B1—C1A | −23.7 (2) |
C22B—C21B—N1—C11 | 90.1 (11) | C8A—C7A—B1—C13A | −144.17 (16) |
N1—C21—C22—O3 | −55.1 (5) | C8A—C7A—B1—C19A | 95.89 (19) |
N1—C21B—C22B—O3B | 56.6 (17) | C8A—C9A—C10A—C11A | 0.1 (4) |
N1—C1—C2—N2 | 24.6 (2) | C9A—C10A—C11A—C12A | −0.5 (3) |
N1—C1—C2—C3 | −159.00 (16) | C10A—C11A—C12A—C7A | 0.7 (3) |
N1—C11—C12—N3 | 26.3 (2) | C12A—C7A—C8A—C9A | 0.0 (3) |
N1—C11—C12—C13 | −155.37 (16) | C12A—C7A—B1—C1A | 160.32 (15) |
N2—C2—C3—C4 | 0.2 (3) | C12A—C7A—B1—C13A | 39.9 (2) |
N3—C12—C13—C14 | 1.0 (3) | C12A—C7A—B1—C19A | −80.09 (18) |
C1—N1—C11—C12 | 74.87 (17) | C13A—C14A—C15A—C16A | 0.8 (3) |
C1—C2—C3—C4 | −176.00 (18) | C14A—C13A—C18A—C17A | −0.9 (3) |
C2—N2—C10—C5 | −1.5 (2) | C14A—C13A—B1—C1A | −85.78 (19) |
C2—N2—C10—C9 | 177.96 (16) | C14A—C13A—B1—C7A | 36.2 (2) |
C2—C3—C4—C5 | −1.9 (3) | C14A—C13A—B1—C19A | 155.34 (15) |
C3—C4—C5—C6 | −178.02 (18) | C14A—C15A—C16A—C17A | −1.0 (3) |
C3—C4—C5—C10 | 1.9 (3) | C15A—C16A—C17A—C18A | 0.2 (3) |
C4—C5—C6—C7 | 179.84 (18) | C16A—C17A—C18A—C13A | 0.7 (3) |
C4—C5—C10—N2 | −0.2 (2) | C18A—C13A—C14A—C15A | 0.1 (3) |
C4—C5—C10—C9 | −179.62 (16) | C18A—C13A—B1—C1A | 90.51 (18) |
C5—C6—C7—C8 | −0.5 (3) | C18A—C13A—B1—C7A | −147.51 (16) |
C6—C5—C10—N2 | 179.71 (15) | C18A—C13A—B1—C19A | −28.4 (2) |
C6—C5—C10—C9 | 0.3 (2) | C19A—C20A—C21A—C22A | 0.4 (3) |
C6—C7—C8—C9 | 0.8 (3) | C20A—C19A—C24A—C23A | 0.4 (2) |
C7—C8—C9—C10 | −0.6 (3) | C20A—C19A—B1—C1A | 148.13 (15) |
C8—C9—C10—N2 | −179.42 (17) | C20A—C19A—B1—C7A | 27.0 (2) |
C8—C9—C10—C5 | 0.0 (3) | C20A—C19A—B1—C13A | −93.08 (18) |
C10—N2—C2—C1 | 177.65 (15) | C20A—C21A—C22A—C23A | −0.1 (3) |
C10—N2—C2—C3 | 1.5 (2) | C21A—C22A—C23A—C24A | 0.0 (3) |
C10—C5—C6—C7 | 0.0 (3) | C22A—C23A—C24A—C19A | −0.2 (3) |
C11—N1—C1—C2 | −145.12 (15) | C24A—C19A—C20A—C21A | −0.5 (2) |
C11—C12—C13—C14 | −177.15 (16) | C24A—C19A—B1—C1A | −32.7 (2) |
C12—N3—C20—C15 | −1.5 (2) | C24A—C19A—B1—C7A | −153.78 (15) |
C12—N3—C20—C19 | 177.03 (15) | C24A—C19A—B1—C13A | 86.09 (18) |
C12—C13—C14—C15 | −1.9 (3) | B1—C1A—C2A—C3A | 179.91 (19) |
C13—C14—C15—C16 | −177.40 (17) | B1—C1A—C6A—C5A | −178.38 (16) |
C13—C14—C15—C20 | 1.1 (3) | B1—C7A—C8A—C9A | −176.23 (19) |
C14—C15—C16—C17 | 177.64 (18) | B1—C7A—C12A—C11A | 175.92 (16) |
C14—C15—C20—N3 | 0.6 (2) | B1—C13A—C14A—C15A | 176.65 (17) |
C14—C15—C20—C19 | −177.92 (16) | B1—C13A—C18A—C17A | −177.39 (17) |
C15—C16—C17—C18 | 0.3 (3) | B1—C19A—C20A—C21A | 178.73 (16) |
C16—C15—C20—N3 | 179.20 (16) | B1—C19A—C24A—C23A | −178.84 (16) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3···O2i | 0.85 (2) | 1.79 (2) | 2.631 (8) | 170 (4) |
O3B—H3B···O2i | 0.84 (2) | 1.87 (8) | 2.65 (3) | 152 (14) |
O4—H4···O1S | 0.89 (2) | 1.77 (2) | 2.646 (2) | 168 (3) |
C9—H9···O1 | 0.95 | 2.43 | 3.325 (3) | 157 |
C17—H17···O1Sii | 0.95 | 2.73 | 3.364 (3) | 125 |
C18—H18···O1Sii | 0.95 | 2.73 | 3.367 (2) | 125 |
C19—H19···O1 | 0.95 | 2.39 | 3.183 (2) | 141 |
C25—H25A···N3 | 0.98 | 2.79 | 3.387 (3) | 120 |
O1S—H1S···O2i | 0.84 | 1.92 | 2.691 (2) | 151 |
Symmetry codes: (i) −x, −y+1, −z+1; (ii) x+1, y, z. |
Selected bond lengths (Å) and angles (°) of [1](BPh4)2·(CH2Cl2)1.45 topMn1–O1 | 2.3255 (12) |
Mn1–O2 | 2.0617 (13) |
Mn1–O3A | 2.0908 (14) |
Mn1–N1 | 2.3179 (14) |
Mn1–N2 | 2.2730 (14) |
Mn1–N3 | 2.3588 (16) |
N2–Mn1–N3 | 73.25 (5) |
N2–Mn1–N1 | 75.56 (5) |
N1–Mn1–N3 | 148.35 (5) |
N2–Mn1–O1 | 75.32 (5) |
O2–Mn1–N2 | 157.89 (6) |
O3A–Mn1–O1 | 163.58 (6) |
Selected bond lengths (Å) and angles (°) of [2]BPh4·CH3OH topMn1—O1 | 2.0551 (14) |
Mn1—O3 | 2.182 (7) |
Mn1—O3B | 2.13 (3) |
Mn1—O4 | 2.3190 (16) |
Mn1—N1 | 2.2787 (15) |
Mn1—N2 | 2.3167 (15) |
Mn1—N3 | 2.2664 (14) |
N1—Mn1—N2 | 75.63 (5) |
N1—Mn1—N3 | 73.81 (5) |
O3—Mn1—N3 | 149.83 (12) |
O1—Mn1—N1 | 175.54 (6) |
N2—Mn1—O4 | 161.38 (6) |