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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989021009786/zl5024sup1.cif
Contains datablocks 1, 2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989021009786/zl50241sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2056989021009786/zl50242sup3.hkl
Contains datablock 2

CCDC references: 2110882; 2110881

Key indicators

Structure: 1
  • Single-crystal X-ray study
  • T = 173 K
  • Mean [sigma](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 [sigma](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

Computing details top

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)·1.45CH2Cl2Z = 1
Mr = 1704.59F(000) = 891
Triclinic, P1Dx = 1.275 Mg m3
a = 11.6553 (5) ÅMo Kα radiation, λ = 0.71073 Å
b = 13.6846 (7) ÅCell parameters from 6992 reflections
c = 16.1109 (6) Åθ = 3.1–31.9°
α = 96.842 (4)°µ = 0.43 mm1
β = 105.959 (3)°T = 173 K
γ = 111.907 (4)°Prism, clear colourless
V = 2220.29 (18) Å30.32 × 0.26 × 0.18 mm
Data collection top
Rigaku Oxford Diffraction Gemini Eos
diffractometer
14664 independent reflections
Radiation source: fine-focus sealed X-ray tube10475 reflections with I > 2σ(I)
Detector resolution: 16.0416 pixels mm-1Rint = 0.027
ω scansθmax = 32.8°, θmin = 2.6°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2019)
h = 1714
Tmin = 0.819, Tmax = 1.000k = 2019
27481 measured reflectionsl = 2323
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.054H-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 reflectionsΔρmax = 0.98 e Å3
600 parametersΔρmin = 0.38 e Å3
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
xyzUiso*/UeqOcc. (<1)
C500.2765 (8)0.1499 (8)0.2170 (7)0.087 (2)0.401 (3)
H50A0.3104300.0936800.2221140.104*0.401 (3)
H50B0.3141590.1936350.1784270.104*0.401 (3)
Cl10.1035 (4)0.0871 (4)0.1687 (4)0.0912 (13)0.401 (3)
Cl20.3236 (2)0.2312 (2)0.31916 (15)0.0994 (10)0.401 (3)
C50B0.1821 (13)0.0765 (17)0.2361 (13)0.110 (3)0.234 (4)
H50C0.1619130.0896290.2910880.132*0.234 (4)
H50D0.1498350.0033480.2170340.132*0.234 (4)
Cl1B0.0714 (8)0.1029 (7)0.1592 (7)0.106 (3)0.234 (4)
Cl2B0.3482 (8)0.1217 (5)0.2742 (4)0.121 (2)0.234 (4)
C50C0.120 (3)0.044 (4)0.210 (2)0.098 (4)0.091 (4)
H50E0.1118920.0313150.2022290.117*0.091 (4)
H50F0.0674670.0528160.2468240.117*0.091 (4)
Cl1C0.0580 (17)0.0658 (14)0.1071 (15)0.121 (4)0.091 (4)
Cl2C0.2853 (19)0.1342 (16)0.2661 (13)0.113 (3)0.091 (4)
Mn10.09233 (2)0.45986 (2)0.62585 (2)0.02693 (7)
O10.29639 (12)0.48106 (12)0.71832 (8)0.0371 (3)
O20.18228 (14)0.48215 (12)0.53151 (8)0.0394 (3)
O30.09615 (13)0.54513 (13)0.42244 (10)0.0483 (4)
N10.15837 (14)0.62702 (11)0.72088 (9)0.0278 (3)
N20.05875 (14)0.41899 (12)0.75235 (9)0.0292 (3)
N30.01211 (15)0.26857 (12)0.59563 (10)0.0328 (3)
C10.22911 (16)0.72862 (14)0.71239 (11)0.0288 (3)
C20.2634 (2)0.73924 (17)0.63578 (13)0.0437 (5)
H20.2357710.6762980.5899000.052*
C30.3360 (3)0.8393 (2)0.62682 (17)0.0581 (6)
H30.3593970.8452010.5749920.070*
C40.3766 (3)0.93357 (19)0.69306 (18)0.0594 (6)
H40.4272931.0026690.6859280.071*
C50.3439 (2)0.92634 (17)0.76695 (16)0.0498 (5)
H50.3715900.9904950.8115840.060*
C60.26878 (19)0.82404 (15)0.77838 (12)0.0353 (4)
C70.2307 (2)0.81229 (17)0.85354 (13)0.0437 (5)
H70.2539130.8746090.8987580.052*
C80.1608 (2)0.71178 (17)0.86105 (12)0.0410 (4)
H80.1341390.7030680.9114080.049*
C90.12753 (17)0.61981 (14)0.79355 (11)0.0292 (3)
C100.04934 (19)0.50950 (15)0.80483 (12)0.0360 (4)
H10A0.0803070.5099940.8686550.043*
H10B0.0444790.4964510.7875550.043*
C110.06460 (18)0.32018 (15)0.72553 (12)0.0348 (4)
H11A0.1400530.3393500.7062390.042*
H11B0.0694980.2889540.7774930.042*
C120.07526 (18)0.23631 (15)0.65099 (13)0.0356 (4)
C130.1571 (2)0.12665 (18)0.64192 (18)0.0543 (6)
H130.1969430.1066570.6851190.065*
C140.1784 (3)0.0501 (2)0.5708 (2)0.0642 (7)
H140.2349050.0239090.5631050.077*
C150.1173 (2)0.08009 (18)0.50898 (16)0.0498 (5)
C160.1365 (3)0.0053 (2)0.43211 (19)0.0667 (8)
H160.1945300.0691560.4206910.080*
C170.0738 (3)0.0384 (2)0.37522 (18)0.0708 (8)
H170.0892490.0127000.3234120.085*
C180.0142 (3)0.1473 (2)0.39118 (16)0.0658 (7)
H180.0586210.1693480.3506180.079*
C190.0365 (2)0.2227 (2)0.46546 (14)0.0505 (5)
H190.0974150.2961770.4765150.061*
C200.03004 (19)0.19127 (16)0.52453 (13)0.0383 (4)
C210.16945 (19)0.39647 (18)0.80239 (13)0.0405 (4)
H21A0.1573890.3238420.7728810.049*
H21B0.1683390.3950840.8634660.049*
C220.30084 (19)0.48029 (19)0.80770 (12)0.0425 (5)
H22A0.3171640.5528200.8405540.051*
H22B0.3724910.4614190.8391340.051*
C230.41726 (19)0.5603 (2)0.71646 (16)0.0505 (5)
H23A0.4121010.5580940.6544740.076*
H23B0.4905520.5441340.7474340.076*
H23C0.4318100.6328370.7462100.076*
C240.17232 (17)0.50770 (15)0.45824 (11)0.0306 (3)
C250.2625 (3)0.4928 (3)0.41239 (19)0.0715 (8)
H25A0.3226540.4685490.4502290.107*
H25B0.3136890.5620830.4014530.107*
H25C0.2102720.4381800.3554980.107*
C260.45814 (17)0.73445 (16)0.27058 (12)0.0356 (4)
C270.5447 (2)0.6969 (2)0.32062 (14)0.0482 (5)
H270.5763360.6546270.2901970.058*
C280.5860 (2)0.7196 (2)0.41342 (17)0.0672 (8)
H280.6447220.6927570.4449920.081*
C290.5418 (3)0.7806 (3)0.45937 (16)0.0768 (10)
H290.5691830.7957590.5225460.092*
C300.4580 (3)0.8191 (2)0.41299 (16)0.0661 (8)
H300.4278010.8619770.4441870.079*
C310.4166 (2)0.79596 (18)0.32057 (14)0.0469 (5)
H310.3575720.8231710.2900880.056*
C320.35697 (15)0.56817 (14)0.13074 (11)0.0288 (3)
C330.37922 (16)0.51452 (15)0.06121 (11)0.0314 (3)
H330.4251260.5564200.0280150.038*
C340.33679 (17)0.40263 (16)0.03904 (12)0.0357 (4)
H340.3556770.3697080.0076850.043*
C350.26734 (18)0.33891 (16)0.08447 (13)0.0386 (4)
H350.2385000.2622970.0694930.046*
C360.24016 (18)0.38826 (16)0.15238 (13)0.0375 (4)
H360.1908760.3453940.1835050.045*
C370.28496 (17)0.49968 (15)0.17444 (12)0.0328 (4)
H370.2662060.5318380.2216140.039*
C380.52340 (17)0.76522 (15)0.12307 (12)0.0326 (4)
C390.4939 (2)0.7860 (2)0.03918 (15)0.0483 (5)
H390.4039320.7601010.0030110.058*
C400.5905 (3)0.8432 (2)0.00576 (18)0.0591 (6)
H400.5654070.8573660.0511890.071*
C410.7210 (3)0.87880 (19)0.05451 (18)0.0572 (7)
H410.7871520.9182910.0322430.069*
C420.7548 (2)0.85645 (18)0.13635 (16)0.0508 (6)
H420.8449940.8784870.1701370.061*
C430.65782 (18)0.80176 (16)0.17015 (14)0.0394 (4)
H430.6841010.7887900.2274810.047*
C440.27982 (17)0.72875 (15)0.11957 (11)0.0320 (4)
C450.14906 (17)0.65120 (15)0.07830 (11)0.0310 (3)
H450.1308920.5764840.0719960.037*
C460.04444 (18)0.67864 (17)0.04607 (12)0.0362 (4)
H460.0428070.6231660.0186700.043*
C470.0672 (2)0.78577 (19)0.05386 (14)0.0459 (5)
H470.0038660.8052180.0332150.055*
C480.1950 (2)0.8647 (2)0.09213 (18)0.0561 (6)
H480.2124050.9390900.0965830.067*
C490.2982 (2)0.83617 (18)0.12416 (16)0.0478 (5)
H490.3851570.8922800.1503760.057*
B10.40542 (18)0.69972 (16)0.16043 (13)0.0297 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C500.078 (3)0.088 (4)0.095 (4)0.034 (3)0.033 (3)0.019 (3)
Cl10.0627 (15)0.0701 (19)0.124 (3)0.0262 (11)0.0198 (15)0.0036 (17)
Cl20.0863 (15)0.128 (2)0.0717 (14)0.0313 (14)0.0241 (11)0.0371 (13)
C50B0.097 (5)0.097 (4)0.112 (4)0.028 (4)0.030 (4)0.006 (4)
Cl1B0.107 (4)0.061 (3)0.111 (4)0.004 (3)0.032 (4)0.030 (3)
Cl2B0.107 (4)0.121 (3)0.101 (3)0.037 (3)0.016 (3)0.008 (3)
C50C0.085 (5)0.082 (5)0.109 (5)0.024 (4)0.029 (5)0.014 (4)
Cl1C0.106 (5)0.088 (5)0.132 (6)0.016 (5)0.024 (5)0.024 (5)
Cl2C0.086 (5)0.113 (5)0.106 (5)0.024 (4)0.019 (5)0.007 (4)
Mn10.02674 (13)0.03049 (14)0.02112 (11)0.01047 (10)0.00803 (9)0.00420 (9)
O10.0261 (6)0.0485 (8)0.0334 (6)0.0143 (5)0.0069 (5)0.0116 (6)
O20.0464 (8)0.0493 (8)0.0283 (6)0.0213 (6)0.0187 (5)0.0123 (6)
O30.0324 (7)0.0494 (9)0.0538 (9)0.0165 (6)0.0012 (6)0.0164 (7)
N10.0311 (7)0.0276 (7)0.0225 (6)0.0118 (6)0.0078 (5)0.0045 (5)
N20.0310 (7)0.0294 (7)0.0250 (6)0.0102 (6)0.0100 (5)0.0069 (5)
N30.0338 (8)0.0304 (7)0.0296 (7)0.0127 (6)0.0075 (6)0.0024 (6)
C10.0307 (8)0.0269 (8)0.0264 (7)0.0117 (6)0.0072 (6)0.0067 (6)
C20.0596 (13)0.0352 (10)0.0361 (10)0.0150 (9)0.0228 (9)0.0103 (8)
C30.0804 (17)0.0434 (13)0.0549 (13)0.0177 (12)0.0380 (13)0.0223 (11)
C40.0716 (16)0.0319 (11)0.0660 (16)0.0092 (11)0.0262 (13)0.0184 (11)
C50.0571 (13)0.0289 (10)0.0527 (12)0.0123 (9)0.0136 (10)0.0054 (9)
C60.0392 (9)0.0279 (9)0.0327 (8)0.0136 (7)0.0063 (7)0.0033 (7)
C70.0601 (13)0.0333 (10)0.0337 (9)0.0199 (9)0.0143 (9)0.0009 (8)
C80.0560 (12)0.0396 (10)0.0279 (8)0.0197 (9)0.0184 (8)0.0032 (7)
C90.0312 (8)0.0301 (8)0.0247 (7)0.0122 (7)0.0095 (6)0.0039 (6)
C100.0430 (10)0.0327 (9)0.0316 (8)0.0103 (8)0.0211 (7)0.0056 (7)
C110.0369 (9)0.0313 (9)0.0360 (9)0.0102 (7)0.0182 (7)0.0081 (7)
C120.0351 (9)0.0296 (9)0.0405 (9)0.0127 (7)0.0129 (7)0.0077 (7)
C130.0598 (14)0.0322 (11)0.0743 (16)0.0143 (10)0.0361 (12)0.0118 (10)
C140.0629 (16)0.0303 (11)0.092 (2)0.0108 (10)0.0335 (14)0.0019 (12)
C150.0491 (12)0.0364 (11)0.0526 (12)0.0182 (9)0.0080 (10)0.0055 (9)
C160.0658 (16)0.0471 (14)0.0671 (16)0.0205 (12)0.0117 (13)0.0178 (12)
C170.0785 (19)0.0614 (17)0.0534 (15)0.0309 (15)0.0084 (13)0.0219 (13)
C180.0874 (19)0.0707 (18)0.0417 (12)0.0395 (15)0.0241 (12)0.0015 (12)
C190.0639 (14)0.0480 (13)0.0367 (10)0.0239 (11)0.0181 (10)0.0008 (9)
C200.0375 (10)0.0362 (10)0.0346 (9)0.0178 (8)0.0044 (7)0.0021 (7)
C210.0409 (10)0.0527 (12)0.0297 (8)0.0220 (9)0.0089 (7)0.0177 (8)
C220.0360 (10)0.0578 (13)0.0275 (8)0.0203 (9)0.0018 (7)0.0101 (8)
C230.0256 (9)0.0617 (14)0.0590 (13)0.0137 (9)0.0114 (9)0.0214 (11)
C240.0287 (8)0.0337 (9)0.0257 (7)0.0100 (7)0.0099 (6)0.0036 (6)
C250.096 (2)0.105 (2)0.0677 (16)0.0679 (19)0.0631 (16)0.0456 (16)
C260.0290 (8)0.0346 (9)0.0313 (8)0.0038 (7)0.0086 (7)0.0033 (7)
C270.0388 (11)0.0522 (13)0.0375 (10)0.0095 (9)0.0037 (8)0.0105 (9)
C280.0485 (13)0.0771 (19)0.0418 (12)0.0015 (12)0.0022 (10)0.0218 (12)
C290.0674 (17)0.085 (2)0.0291 (11)0.0109 (15)0.0112 (11)0.0026 (12)
C300.0644 (16)0.0672 (17)0.0406 (12)0.0006 (13)0.0277 (11)0.0048 (11)
C310.0433 (11)0.0459 (12)0.0386 (10)0.0044 (9)0.0201 (8)0.0006 (9)
C320.0227 (7)0.0334 (9)0.0277 (7)0.0117 (6)0.0061 (6)0.0054 (6)
C330.0256 (8)0.0365 (9)0.0295 (8)0.0123 (7)0.0083 (6)0.0047 (7)
C340.0298 (8)0.0392 (10)0.0343 (9)0.0157 (7)0.0078 (7)0.0000 (7)
C350.0327 (9)0.0326 (9)0.0450 (10)0.0138 (7)0.0077 (8)0.0050 (8)
C360.0324 (9)0.0377 (10)0.0416 (10)0.0128 (8)0.0130 (7)0.0139 (8)
C370.0294 (8)0.0368 (9)0.0318 (8)0.0137 (7)0.0111 (7)0.0075 (7)
C380.0325 (9)0.0290 (8)0.0371 (9)0.0127 (7)0.0154 (7)0.0050 (7)
C390.0480 (12)0.0599 (14)0.0465 (11)0.0256 (11)0.0228 (9)0.0220 (10)
C400.0778 (18)0.0622 (16)0.0590 (14)0.0343 (14)0.0430 (13)0.0305 (12)
C410.0621 (15)0.0371 (11)0.0750 (17)0.0094 (10)0.0476 (13)0.0059 (11)
C420.0373 (11)0.0403 (11)0.0603 (14)0.0024 (8)0.0244 (9)0.0090 (10)
C430.0338 (9)0.0359 (10)0.0403 (10)0.0088 (7)0.0143 (7)0.0021 (8)
C440.0318 (8)0.0348 (9)0.0290 (8)0.0143 (7)0.0117 (6)0.0037 (7)
C450.0323 (8)0.0367 (9)0.0255 (7)0.0144 (7)0.0126 (6)0.0079 (7)
C460.0309 (9)0.0511 (11)0.0275 (8)0.0182 (8)0.0108 (7)0.0094 (7)
C470.0444 (11)0.0552 (13)0.0445 (11)0.0316 (10)0.0113 (9)0.0095 (9)
C480.0547 (13)0.0394 (12)0.0707 (16)0.0277 (10)0.0095 (11)0.0045 (11)
C490.0387 (11)0.0354 (11)0.0585 (13)0.0148 (8)0.0067 (9)0.0006 (9)
B10.0269 (9)0.0312 (9)0.0282 (8)0.0112 (7)0.0087 (7)0.0040 (7)
Geometric parameters (Å, º) top
C50—H50A0.9900C19—H190.9500
C50—H50B0.9900C19—C201.395 (3)
C50—Cl11.759 (9)C21—H21A0.9900
C50—Cl21.690 (9)C21—H21B0.9900
C50B—H50C0.9900C21—C221.504 (3)
C50B—H50D0.9900C22—H22A0.9900
C50B—Cl1B1.705 (12)C22—H22B0.9900
C50B—Cl2B1.694 (12)C23—H23A0.9800
C50C—H50E0.9900C23—H23B0.9800
C50C—H50F0.9900C23—H23C0.9800
C50C—Cl1C1.727 (16)C24—C251.498 (3)
C50C—Cl2C1.744 (16)C25—H25A0.9800
Mn1—O12.3225 (12)C25—H25B0.9800
Mn1—O22.0617 (13)C25—H25C0.9800
Mn1—O3i2.0908 (14)C26—C271.403 (3)
Mn1—N12.3179 (14)C26—C311.396 (3)
Mn1—N22.2730 (14)C26—B11.653 (3)
Mn1—N32.3588 (16)C27—H270.9500
O1—C221.428 (2)C27—C281.395 (3)
O1—C231.433 (2)C28—H280.9500
O2—C241.258 (2)C28—C291.376 (5)
O3—C241.229 (2)C29—H290.9500
N1—C11.372 (2)C29—C301.366 (5)
N1—C91.320 (2)C30—H300.9500
N2—C101.471 (2)C30—C311.389 (3)
N2—C111.466 (2)C31—H310.9500
N2—C211.481 (2)C32—C331.403 (2)
N3—C121.321 (2)C32—C371.405 (2)
N3—C201.375 (2)C32—B11.636 (3)
C1—C21.405 (3)C33—H330.9500
C1—C61.413 (2)C33—C341.387 (3)
C2—H20.9500C34—H340.9500
C2—C31.365 (3)C34—C351.379 (3)
C3—H30.9500C35—H350.9500
C3—C41.402 (3)C35—C361.389 (3)
C4—H40.9500C36—H360.9500
C4—C51.350 (4)C36—C371.378 (3)
C5—H50.9500C37—H370.9500
C5—C61.413 (3)C38—C391.391 (3)
C6—C71.407 (3)C38—C431.397 (3)
C7—H70.9500C38—B11.649 (3)
C7—C81.352 (3)C39—H390.9500
C8—H80.9500C39—C401.395 (3)
C8—C91.413 (2)C40—H400.9500
C9—C101.507 (3)C40—C411.366 (4)
C10—H10A0.9900C41—H410.9500
C10—H10B0.9900C41—C421.374 (4)
C11—H11A0.9900C42—H420.9500
C11—H11B0.9900C42—C431.392 (3)
C11—C121.503 (3)C43—H430.9500
C12—C131.409 (3)C44—C451.400 (2)
C13—H130.9500C44—C491.394 (3)
C13—C141.355 (3)C44—B11.643 (3)
C14—H140.9500C45—H450.9500
C14—C151.391 (4)C45—C461.392 (3)
C15—C161.416 (3)C46—H460.9500
C15—C201.423 (3)C46—C471.372 (3)
C16—H160.9500C47—H470.9500
C16—C171.342 (4)C47—C481.378 (3)
C17—H170.9500C48—H480.9500
C17—C181.401 (4)C48—C491.386 (3)
C18—H180.9500C49—H490.9500
C18—C191.377 (3)
H50A—C50—H50B108.1C18—C19—C20120.2 (2)
Cl1—C50—H50A109.6C20—C19—H19119.9
Cl1—C50—H50B109.6N3—C20—C15121.25 (19)
Cl2—C50—H50A109.6N3—C20—C19119.40 (19)
Cl2—C50—H50B109.6C19—C20—C15119.34 (19)
Cl2—C50—Cl1110.3 (6)N2—C21—H21A109.2
H50C—C50B—H50D105.2N2—C21—H21B109.2
Cl1B—C50B—H50C103.3N2—C21—C22112.12 (16)
Cl1B—C50B—H50D103.3H21A—C21—H21B107.9
Cl2B—C50B—H50C103.3C22—C21—H21A109.2
Cl2B—C50B—H50D103.3C22—C21—H21B109.2
Cl2B—C50B—Cl1B135.4 (13)O1—C22—C21107.05 (15)
H50E—C50C—H50F107.9O1—C22—H22A110.3
Cl1C—C50C—H50E109.2O1—C22—H22B110.3
Cl1C—C50C—H50F109.2C21—C22—H22A110.3
Cl1C—C50C—Cl2C112.2 (17)C21—C22—H22B110.3
Cl2C—C50C—H50E109.2H22A—C22—H22B108.6
Cl2C—C50C—H50F109.2O1—C23—H23A109.5
O1—Mn1—N396.57 (5)O1—C23—H23B109.5
O2—Mn1—O184.05 (5)O1—C23—H23C109.5
O2—Mn1—O3i110.97 (6)H23A—C23—H23B109.5
O2—Mn1—N1109.12 (6)H23A—C23—H23C109.5
O2—Mn1—N3101.83 (6)H23B—C23—H23C109.5
O3i—Mn1—N187.99 (6)O2—C24—C25116.91 (18)
O3i—Mn1—N290.53 (6)O3—C24—O2125.16 (17)
O3i—Mn1—N387.05 (6)O3—C24—C25117.92 (19)
N1—Mn1—O180.52 (5)C24—C25—H25A109.5
N2—Mn1—N373.25 (5)C24—C25—H25B109.5
N2—Mn1—N175.56 (5)C24—C25—H25C109.5
N1—Mn1—N3148.35 (5)H25A—C25—H25B109.5
N2—Mn1—O175.32 (5)H25A—C25—H25C109.5
O2—Mn1—N2157.89 (6)H25B—C25—H25C109.5
O3i—Mn1—O1163.58 (6)C27—C26—B1120.56 (18)
C22—O1—Mn1112.30 (11)C31—C26—C27115.02 (19)
C22—O1—C23111.21 (16)C31—C26—B1124.32 (18)
C23—O1—Mn1121.88 (12)C26—C27—H27118.8
C24—O2—Mn1142.36 (13)C28—C27—C26122.4 (3)
C24—O3—Mn1i151.82 (14)C28—C27—H27118.8
C1—N1—Mn1128.22 (11)C27—C28—H28119.9
C9—N1—Mn1113.65 (11)C29—C28—C27120.2 (3)
C9—N1—C1118.04 (14)C29—C28—H28119.9
C10—N2—Mn1109.92 (11)C28—C29—H29120.4
C10—N2—C21111.94 (15)C30—C29—C28119.2 (2)
C11—N2—Mn1107.45 (10)C30—C29—H29120.4
C11—N2—C10110.41 (14)C29—C30—H30119.7
C11—N2—C21109.22 (15)C29—C30—C31120.5 (3)
C21—N2—Mn1107.76 (11)C31—C30—H30119.7
C12—N3—Mn1111.67 (12)C26—C31—H31118.6
C12—N3—C20118.07 (17)C30—C31—C26122.8 (3)
C20—N3—Mn1129.60 (13)C30—C31—H31118.6
N1—C1—C2119.51 (16)C33—C32—C37114.90 (16)
N1—C1—C6122.12 (16)C33—C32—B1124.78 (16)
C2—C1—C6118.37 (17)C37—C32—B1120.30 (15)
C1—C2—H2119.8C32—C33—H33118.7
C3—C2—C1120.5 (2)C34—C33—C32122.53 (17)
C3—C2—H2119.8C34—C33—H33118.7
C2—C3—H3119.6C33—C34—H34119.8
C2—C3—C4120.9 (2)C35—C34—C33120.37 (17)
C4—C3—H3119.6C35—C34—H34119.8
C3—C4—H4119.9C34—C35—H35120.5
C5—C4—C3120.1 (2)C34—C35—C36119.09 (18)
C5—C4—H4119.9C36—C35—H35120.5
C4—C5—H5119.8C35—C36—H36120.1
C4—C5—C6120.5 (2)C37—C36—C35119.71 (18)
C6—C5—H5119.8C37—C36—H36120.1
C5—C6—C1119.66 (18)C32—C37—H37118.3
C7—C6—C1117.70 (17)C36—C37—C32123.36 (17)
C7—C6—C5122.64 (18)C36—C37—H37118.3
C6—C7—H7120.2C39—C38—C43114.79 (18)
C8—C7—C6119.61 (17)C39—C38—B1121.06 (17)
C8—C7—H7120.2C43—C38—B1124.13 (17)
C7—C8—H8120.2C38—C39—H39118.5
C7—C8—C9119.59 (18)C38—C39—C40123.0 (2)
C9—C8—H8120.2C40—C39—H39118.5
N1—C9—C8122.90 (17)C39—C40—H40119.8
N1—C9—C10119.42 (15)C41—C40—C39120.3 (2)
C8—C9—C10117.64 (16)C41—C40—H40119.8
N2—C10—C9114.35 (14)C40—C41—H41120.6
N2—C10—H10A108.7C40—C41—C42118.7 (2)
N2—C10—H10B108.7C42—C41—H41120.6
C9—C10—H10A108.7C41—C42—H42119.7
C9—C10—H10B108.7C41—C42—C43120.5 (2)
H10A—C10—H10B107.6C43—C42—H42119.7
N2—C11—H11A109.2C38—C43—H43118.7
N2—C11—H11B109.2C42—C43—C38122.6 (2)
N2—C11—C12112.10 (15)C42—C43—H43118.7
H11A—C11—H11B107.9C45—C44—B1124.36 (16)
C12—C11—H11A109.2C49—C44—C45114.81 (17)
C12—C11—H11B109.2C49—C44—B1120.83 (16)
N3—C12—C11119.00 (16)C44—C45—H45118.5
N3—C12—C13123.29 (18)C46—C45—C44122.94 (18)
C13—C12—C11117.66 (18)C46—C45—H45118.5
C12—C13—H13120.4C45—C46—H46120.0
C14—C13—C12119.1 (2)C47—C46—C45120.04 (18)
C14—C13—H13120.4C47—C46—H46120.0
C13—C14—H14120.1C46—C47—H47120.5
C13—C14—C15119.9 (2)C46—C47—C48118.94 (19)
C15—C14—H14120.1C48—C47—H47120.5
C14—C15—C16123.2 (2)C47—C48—H48119.8
C14—C15—C20118.2 (2)C47—C48—C49120.4 (2)
C16—C15—C20118.5 (2)C49—C48—H48119.8
C15—C16—H16119.6C44—C49—H49118.6
C17—C16—C15120.8 (3)C48—C49—C44122.9 (2)
C17—C16—H16119.6C48—C49—H49118.6
C16—C17—H17119.6C32—B1—C26106.64 (15)
C16—C17—C18120.9 (2)C32—B1—C38111.30 (14)
C18—C17—H17119.6C32—B1—C44109.25 (14)
C17—C18—H18119.9C38—B1—C26110.86 (14)
C19—C18—C17120.3 (3)C44—B1—C26110.05 (14)
C19—C18—H18119.9C44—B1—C38108.71 (15)
C18—C19—H19119.9
Mn1—O1—C22—C2138.51 (19)C20—N3—C12—C11175.83 (16)
Mn1—O2—C24—O310.6 (3)C20—N3—C12—C131.6 (3)
Mn1—O2—C24—C25170.5 (2)C20—C15—C16—C170.1 (4)
Mn1i—O3—C24—O252.6 (4)C21—N2—C10—C990.09 (19)
Mn1i—O3—C24—C25128.6 (3)C21—N2—C11—C1273.32 (19)
Mn1—N1—C1—C23.7 (2)C23—O1—C22—C21178.99 (18)
Mn1—N1—C1—C6176.51 (12)C26—C27—C28—C290.0 (4)
Mn1—N1—C9—C8178.81 (14)C27—C26—C31—C300.3 (3)
Mn1—N1—C9—C103.4 (2)C27—C26—B1—C3247.7 (2)
Mn1—N2—C10—C929.63 (18)C27—C26—B1—C3873.6 (2)
Mn1—N2—C11—C1243.31 (17)C27—C26—B1—C44166.12 (17)
Mn1—N2—C21—C2246.04 (18)C27—C28—C29—C300.4 (4)
Mn1—N3—C12—C114.3 (2)C28—C29—C30—C310.7 (4)
Mn1—N3—C12—C13173.17 (18)C29—C30—C31—C260.7 (4)
Mn1—N3—C20—C15167.79 (15)C31—C26—C27—C280.0 (3)
Mn1—N3—C20—C1910.9 (3)C31—C26—B1—C32128.48 (19)
N1—C1—C2—C3178.6 (2)C31—C26—B1—C38110.2 (2)
N1—C1—C6—C5178.65 (18)C31—C26—B1—C4410.1 (2)
N1—C1—C6—C71.4 (3)C32—C33—C34—C351.4 (3)
N1—C9—C10—N223.0 (2)C33—C32—C37—C360.8 (2)
N2—C11—C12—N326.8 (2)C33—C32—B1—C26139.84 (16)
N2—C11—C12—C13155.63 (19)C33—C32—B1—C3818.8 (2)
N2—C21—C22—O157.5 (2)C33—C32—B1—C44101.24 (18)
N3—C12—C13—C143.4 (4)C33—C34—C35—C360.2 (3)
C1—N1—C9—C81.9 (3)C34—C35—C36—C371.3 (3)
C1—N1—C9—C10179.71 (16)C35—C36—C37—C320.8 (3)
C1—C2—C3—C40.8 (4)C37—C32—C33—C341.8 (2)
C1—C6—C7—C81.3 (3)C37—C32—B1—C2641.6 (2)
C2—C1—C6—C51.6 (3)C37—C32—B1—C38162.65 (15)
C2—C1—C6—C7178.30 (19)C37—C32—B1—C4477.29 (19)
C2—C3—C4—C50.1 (4)C38—C39—C40—C412.1 (4)
C3—C4—C5—C60.1 (4)C39—C38—C43—C421.1 (3)
C4—C5—C6—C10.8 (3)C39—C38—B1—C26153.23 (18)
C4—C5—C6—C7179.1 (2)C39—C38—B1—C3288.2 (2)
C5—C6—C7—C8178.8 (2)C39—C38—B1—C4432.1 (2)
C6—C1—C2—C31.6 (3)C39—C40—C41—C420.5 (4)
C6—C7—C8—C90.4 (3)C40—C41—C42—C432.2 (3)
C7—C8—C9—N12.1 (3)C41—C42—C43—C381.4 (3)
C7—C8—C9—C10179.91 (19)C43—C38—C39—C402.8 (3)
C8—C9—C10—N2159.09 (17)C43—C38—B1—C2628.2 (2)
C9—N1—C1—C2179.88 (17)C43—C38—B1—C3290.3 (2)
C9—N1—C1—C60.1 (2)C43—C38—B1—C44149.32 (17)
C10—N2—C11—C12163.18 (16)C44—C45—C46—C470.2 (3)
C10—N2—C21—C2274.9 (2)C45—C44—C49—C481.3 (3)
C11—N2—C10—C9148.00 (16)C45—C44—B1—C26107.56 (19)
C11—N2—C21—C22162.47 (16)C45—C44—B1—C329.2 (2)
C11—C12—C13—C14174.1 (2)C45—C44—B1—C38130.85 (17)
C12—N3—C20—C152.0 (3)C45—C46—C47—C481.4 (3)
C12—N3—C20—C19179.26 (19)C46—C47—C48—C491.6 (4)
C12—C13—C14—C151.4 (4)C47—C48—C49—C440.2 (4)
C13—C14—C15—C16178.7 (3)C49—C44—C45—C461.5 (3)
C13—C14—C15—C202.0 (4)C49—C44—B1—C2672.5 (2)
C14—C15—C16—C17179.2 (3)C49—C44—B1—C32170.74 (18)
C14—C15—C20—N33.8 (3)C49—C44—B1—C3849.1 (2)
C14—C15—C20—C19177.5 (2)B1—C26—C27—C28176.5 (2)
C15—C16—C17—C181.2 (5)B1—C26—C31—C30176.7 (2)
C16—C15—C20—N3176.9 (2)B1—C32—C33—C34179.55 (16)
C16—C15—C20—C191.9 (3)B1—C32—C37—C36179.43 (16)
C16—C17—C18—C190.7 (5)B1—C38—C39—C40178.5 (2)
C17—C18—C19—C201.1 (4)B1—C38—C43—C42179.73 (18)
C18—C19—C20—N3176.4 (2)B1—C44—C45—C46178.56 (16)
C18—C19—C20—C152.3 (3)B1—C44—C49—C48178.8 (2)
Symmetry code: (i) x, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
Cg9 and Cg12 are the centroids of the C32–C37 and C44–C49 rings, respectively.
D—H···AD—HH···AD···AD—H···A
C2—H2···O20.952.493.366 (3)154
C19—H19···O20.952.313.199 (3)155
C23—H23A···O20.982.313.1767 (2)119
C29—H29···Cl2ii0.952.653.5305 (2)155
C8—H8···Cg11iii0.952.683.5556 (2)153
C11—H11B···Cg11iv0.992.813.7195 (2)152
C23—H23B···Cg90.982.783.7034 (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)·CH4OF(000) = 1772
Mr = 840.69Dx = 1.295 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 10.3504 (3) ÅCell parameters from 8395 reflections
b = 17.4824 (5) Åθ = 2.4–32.4°
c = 23.9618 (9) ŵ = 0.36 mm1
β = 96.222 (3)°T = 173 K
V = 4310.3 (3) Å3Prism, colourless
Z = 40.34 × 0.28 × 0.26 mm
Data collection top
Rigaku Oxford Diffraction Gemini Eos
diffractometer
14443 independent reflections
Radiation source: fine-focus sealed X-ray tube10348 reflections with I > 2σ(I)
Detector resolution: 16.0416 pixels mm-1Rint = 0.032
ω scansθmax = 32.9°, θmin = 2.4°
Absorption correction: multi-scan
(CrysAlisPro; Rigaku OD, 2019)
h = 1512
Tmin = 0.845, Tmax = 1.000k = 2515
31473 measured reflectionsl = 3436
Refinement top
Refinement on F2Primary atom site location: dual
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.054H 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 reflectionsΔρmax = 0.67 e Å3
582 parametersΔρmin = 0.44 e Å3
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
xyzUiso*/UeqOcc. (<1)
Mn10.20955 (3)0.33373 (2)0.52463 (2)0.02919 (8)
O10.28258 (14)0.44314 (8)0.52710 (7)0.0462 (4)
O20.13629 (13)0.53266 (9)0.50981 (7)0.0474 (4)
C210.0123 (4)0.2185 (2)0.51942 (16)0.0392 (8)0.791 (5)
H21A0.0463720.2367170.5541010.047*0.791 (5)
H21B0.0502690.1674890.5101000.047*0.791 (5)
C220.0519 (2)0.27345 (14)0.47199 (13)0.0418 (7)0.791 (5)
H22A0.0264260.2526950.4363290.050*0.791 (5)
H22B0.1473850.2803760.4678180.050*0.791 (5)
O30.0113 (7)0.3457 (3)0.4842 (2)0.0403 (9)0.791 (5)
H30.040 (3)0.3839 (18)0.4820 (17)0.060*0.791 (5)
C21B0.0034 (13)0.2064 (8)0.5036 (7)0.037 (2)0.209 (5)
H21C0.0472540.1621250.5191870.044*0.209 (5)
H21D0.0067770.2001110.4624370.044*0.209 (5)
C22B0.0669 (8)0.2791 (5)0.5177 (5)0.0389 (19)0.209 (5)
H22C0.1576930.2804970.4998240.047*0.209 (5)
H22D0.0677220.2836490.5588030.047*0.209 (5)
O3B0.008 (3)0.3419 (13)0.4966 (10)0.043 (3)0.209 (5)
H3B0.056 (11)0.371 (8)0.499 (7)0.065*0.209 (5)
O40.11509 (17)0.35761 (10)0.60633 (7)0.0527 (4)
H40.055 (2)0.3937 (15)0.5997 (13)0.079*
N10.13266 (14)0.21202 (8)0.52926 (7)0.0303 (3)
N20.25628 (13)0.27746 (8)0.44162 (6)0.0266 (3)
N30.35823 (13)0.26902 (8)0.58298 (6)0.0252 (3)
C10.1944 (2)0.16292 (10)0.48974 (8)0.0357 (4)
H1A0.1333260.1211920.4772140.043*
H1B0.2726300.1391480.5100290.043*
C20.23347 (16)0.20309 (9)0.43876 (7)0.0280 (3)
C30.25111 (19)0.15814 (10)0.39141 (8)0.0334 (4)
H3A0.2330760.1048580.3914100.040*
C40.29409 (19)0.19162 (11)0.34578 (8)0.0356 (4)
H4A0.3089190.1617260.3139790.043*
C50.31655 (16)0.27117 (10)0.34599 (7)0.0283 (3)
C60.35729 (18)0.31007 (11)0.29957 (8)0.0353 (4)
H60.3707400.2823130.2666080.042*
C70.37775 (18)0.38724 (12)0.30132 (9)0.0381 (4)
H70.4058970.4129340.2698610.046*
C80.35708 (19)0.42820 (11)0.34959 (9)0.0393 (4)
H80.3703690.4819740.3504150.047*
C90.31792 (18)0.39232 (10)0.39589 (9)0.0345 (4)
H90.3051400.4211400.4284510.041*
C100.29674 (15)0.31276 (9)0.39503 (7)0.0259 (3)
C110.17185 (17)0.18520 (10)0.58677 (8)0.0312 (4)
H11A0.1635310.1288380.5881500.037*
H11B0.1132870.2074890.6124890.037*
C120.31033 (16)0.20774 (9)0.60597 (7)0.0267 (3)
C130.38127 (18)0.16443 (10)0.64823 (7)0.0312 (3)
H130.3438390.1203500.6631920.037*
C140.50433 (18)0.18645 (11)0.66747 (7)0.0319 (4)
H140.5523990.1586360.6968110.038*
C150.56008 (16)0.25053 (10)0.64375 (7)0.0276 (3)
C160.68919 (18)0.27456 (12)0.66024 (8)0.0364 (4)
H160.7407530.2482390.6893570.044*
C170.73966 (18)0.33547 (12)0.63438 (9)0.0396 (4)
H170.8264800.3512670.6454670.047*
C180.66421 (17)0.37488 (11)0.59156 (9)0.0356 (4)
H180.7009190.4169200.5737130.043*
C190.53883 (17)0.35388 (10)0.57505 (8)0.0300 (3)
H190.4886630.3815830.5462590.036*
C200.48377 (15)0.29084 (9)0.60089 (7)0.0250 (3)
C230.24089 (16)0.50955 (10)0.53307 (8)0.0303 (3)
C240.3267 (3)0.56395 (15)0.56863 (12)0.0614 (7)
H24A0.4048810.5746720.5503080.092*
H24B0.3515500.5409390.6055200.092*
H24C0.2795100.6117470.5732580.092*
C250.1491 (3)0.3478 (2)0.66598 (13)0.0784 (10)
H25A0.2363580.3256400.6727990.118*
H25B0.0862760.3134770.6808870.118*
H25C0.1477100.3975640.6847050.118*
C1A0.22940 (15)0.82390 (9)0.66632 (7)0.0259 (3)
C2A0.10210 (17)0.80890 (11)0.67793 (9)0.0355 (4)
H2A0.0389370.8483230.6720240.043*
C3A0.06469 (19)0.73829 (13)0.69782 (10)0.0447 (5)
H3AA0.0223830.7307870.7057350.054*
C4A0.1531 (2)0.67907 (11)0.70614 (9)0.0387 (4)
H4AA0.1272190.6306970.7191750.046*
C5A0.27959 (18)0.69140 (10)0.69519 (8)0.0326 (4)
H5A0.3414840.6512010.7003780.039*
C6A0.31643 (16)0.76255 (10)0.67659 (8)0.0297 (3)
H6A0.4047140.7701150.6705190.036*
C7A0.31146 (15)0.89862 (10)0.57761 (7)0.0261 (3)
C8A0.3448 (2)0.83050 (11)0.55251 (9)0.0380 (4)
H8A0.3436590.7844190.5734590.046*
C9A0.3796 (3)0.82714 (13)0.49820 (10)0.0529 (6)
H9A0.4011980.7792320.4829770.063*
C10A0.3831 (2)0.89245 (14)0.46602 (9)0.0466 (5)
H10A0.4068220.8901040.4288550.056*
C11A0.35142 (19)0.96101 (13)0.48919 (8)0.0389 (4)
H11C0.3537861.0068420.4680200.047*
C12A0.31613 (17)0.96345 (11)0.54320 (8)0.0329 (4)
H12A0.2938161.0115970.5578540.040*
C13A0.16269 (15)0.97007 (9)0.64705 (8)0.0267 (3)
C14A0.05958 (16)0.97907 (10)0.60442 (9)0.0353 (4)
H14A0.0592560.9490830.5713410.042*
C15A0.04201 (17)1.02996 (11)0.60857 (11)0.0432 (5)
H15A0.1104421.0337100.5788940.052*
C16A0.04368 (19)1.07520 (12)0.65585 (11)0.0474 (6)
H16A0.1121961.1106700.6586810.057*
C17A0.0554 (2)1.06805 (12)0.69877 (10)0.0441 (5)
H17A0.0554351.0986020.7315600.053*
C18A0.15569 (17)1.01606 (11)0.69413 (8)0.0335 (4)
H18A0.2224001.0117410.7244820.040*
C19A0.41144 (14)0.93303 (9)0.68196 (7)0.0232 (3)
C20A0.51032 (15)0.97532 (10)0.66120 (8)0.0287 (3)
H20A0.5017090.9885010.6225090.034*
C21A0.62107 (17)0.99890 (10)0.69507 (9)0.0352 (4)
H21E0.6857051.0278670.6792530.042*
C22A0.63763 (18)0.98059 (11)0.75126 (9)0.0375 (4)
H22E0.7132400.9965730.7743370.045*
C23A0.54236 (19)0.93855 (11)0.77356 (8)0.0366 (4)
H23A0.5521870.9254410.8122650.044*
C24A0.43231 (17)0.91548 (10)0.73937 (7)0.0300 (3)
H24D0.3682730.8865200.7555810.036*
B10.27814 (16)0.90606 (10)0.64275 (8)0.0242 (3)
O1S0.05332 (15)0.47197 (9)0.60054 (7)0.0472 (4)
H1S0.0687720.4861070.5669740.071*
C1S0.0042 (2)0.53448 (14)0.63392 (11)0.0520 (6)
H1SA0.0470100.5817050.6197490.078*
H1SB0.0896740.5388280.6322300.078*
H1SC0.0213280.5261890.6728970.078*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.02894 (13)0.02222 (13)0.03608 (15)0.00182 (9)0.00209 (10)0.00026 (10)
O10.0414 (7)0.0229 (6)0.0737 (11)0.0002 (5)0.0041 (7)0.0025 (6)
O20.0346 (7)0.0392 (8)0.0650 (10)0.0033 (6)0.0096 (7)0.0072 (7)
C210.0324 (13)0.0326 (16)0.051 (2)0.0094 (11)0.0030 (14)0.0003 (13)
C220.0340 (12)0.0340 (13)0.0541 (17)0.0049 (9)0.0099 (11)0.0010 (11)
O30.0302 (12)0.0282 (13)0.060 (3)0.0003 (10)0.0077 (17)0.0041 (14)
C21B0.029 (4)0.032 (4)0.047 (5)0.008 (3)0.001 (4)0.004 (4)
C22B0.028 (3)0.032 (3)0.057 (4)0.005 (3)0.007 (3)0.003 (3)
O3B0.036 (4)0.033 (4)0.059 (6)0.004 (3)0.000 (5)0.009 (4)
O40.0568 (10)0.0561 (10)0.0459 (9)0.0133 (8)0.0089 (7)0.0098 (7)
N10.0296 (7)0.0264 (7)0.0346 (8)0.0053 (5)0.0021 (6)0.0003 (6)
N20.0274 (6)0.0215 (6)0.0306 (7)0.0026 (5)0.0017 (5)0.0030 (5)
N30.0270 (6)0.0225 (6)0.0269 (7)0.0020 (5)0.0071 (5)0.0009 (5)
C10.0546 (11)0.0213 (8)0.0311 (9)0.0066 (7)0.0039 (8)0.0011 (6)
C20.0296 (8)0.0225 (7)0.0308 (8)0.0020 (6)0.0011 (6)0.0012 (6)
C30.0442 (10)0.0214 (8)0.0341 (9)0.0025 (7)0.0028 (8)0.0008 (6)
C40.0434 (10)0.0296 (9)0.0338 (9)0.0004 (7)0.0049 (8)0.0026 (7)
C50.0252 (7)0.0271 (8)0.0324 (9)0.0023 (6)0.0020 (6)0.0035 (6)
C60.0360 (9)0.0365 (10)0.0340 (9)0.0030 (7)0.0070 (7)0.0048 (7)
C70.0360 (9)0.0384 (10)0.0408 (11)0.0013 (8)0.0074 (8)0.0119 (8)
C80.0428 (10)0.0273 (9)0.0488 (12)0.0024 (7)0.0088 (9)0.0072 (8)
C90.0383 (9)0.0253 (8)0.0408 (10)0.0028 (7)0.0086 (8)0.0013 (7)
C100.0220 (7)0.0239 (7)0.0315 (8)0.0001 (6)0.0014 (6)0.0035 (6)
C110.0313 (8)0.0287 (8)0.0348 (9)0.0063 (6)0.0092 (7)0.0016 (7)
C120.0292 (8)0.0248 (8)0.0274 (8)0.0025 (6)0.0097 (6)0.0005 (6)
C130.0380 (9)0.0280 (8)0.0287 (8)0.0022 (7)0.0085 (7)0.0041 (6)
C140.0376 (9)0.0323 (9)0.0260 (8)0.0025 (7)0.0040 (7)0.0046 (6)
C150.0295 (8)0.0273 (8)0.0269 (8)0.0024 (6)0.0069 (6)0.0012 (6)
C160.0332 (9)0.0403 (10)0.0351 (10)0.0021 (7)0.0012 (7)0.0009 (8)
C170.0291 (9)0.0454 (11)0.0439 (11)0.0068 (8)0.0032 (8)0.0025 (8)
C180.0317 (8)0.0312 (9)0.0450 (11)0.0065 (7)0.0088 (8)0.0009 (7)
C190.0309 (8)0.0249 (8)0.0352 (9)0.0017 (6)0.0073 (7)0.0022 (6)
C200.0253 (7)0.0218 (7)0.0289 (8)0.0003 (6)0.0077 (6)0.0018 (6)
C230.0299 (8)0.0254 (8)0.0354 (9)0.0037 (6)0.0027 (7)0.0017 (6)
C240.0570 (14)0.0509 (14)0.0712 (18)0.0076 (11)0.0169 (12)0.0204 (12)
C250.0734 (19)0.093 (2)0.0644 (19)0.0182 (16)0.0132 (15)0.0370 (17)
C1A0.0239 (7)0.0248 (8)0.0289 (8)0.0040 (6)0.0030 (6)0.0026 (6)
C2A0.0230 (7)0.0353 (9)0.0486 (11)0.0038 (7)0.0051 (7)0.0046 (8)
C3A0.0304 (9)0.0429 (11)0.0615 (14)0.0123 (8)0.0087 (9)0.0073 (10)
C4A0.0440 (10)0.0297 (9)0.0420 (11)0.0124 (8)0.0027 (8)0.0037 (7)
C5A0.0384 (9)0.0242 (8)0.0344 (9)0.0020 (7)0.0001 (7)0.0023 (7)
C6A0.0259 (7)0.0253 (8)0.0379 (9)0.0021 (6)0.0038 (7)0.0028 (7)
C7A0.0205 (7)0.0277 (8)0.0301 (8)0.0019 (6)0.0020 (6)0.0039 (6)
C8A0.0437 (10)0.0296 (9)0.0438 (11)0.0057 (8)0.0182 (9)0.0081 (8)
C9A0.0690 (15)0.0421 (12)0.0532 (14)0.0081 (10)0.0323 (12)0.0192 (10)
C10A0.0506 (12)0.0585 (14)0.0329 (10)0.0097 (10)0.0154 (9)0.0122 (9)
C11A0.0372 (9)0.0489 (12)0.0302 (9)0.0006 (8)0.0024 (7)0.0031 (8)
C12A0.0351 (9)0.0347 (9)0.0289 (9)0.0052 (7)0.0027 (7)0.0001 (7)
C13A0.0200 (6)0.0222 (7)0.0387 (9)0.0020 (5)0.0075 (6)0.0002 (6)
C14A0.0245 (8)0.0272 (8)0.0533 (12)0.0023 (6)0.0001 (7)0.0015 (8)
C15A0.0201 (8)0.0336 (10)0.0754 (15)0.0017 (7)0.0028 (8)0.0101 (10)
C16A0.0294 (9)0.0323 (10)0.0853 (17)0.0059 (7)0.0279 (10)0.0079 (10)
C17A0.0428 (10)0.0351 (10)0.0598 (13)0.0029 (8)0.0296 (10)0.0042 (9)
C18A0.0309 (8)0.0313 (9)0.0404 (10)0.0003 (7)0.0132 (7)0.0019 (7)
C19A0.0208 (6)0.0186 (7)0.0304 (8)0.0006 (5)0.0041 (6)0.0026 (6)
C20A0.0243 (7)0.0267 (8)0.0353 (9)0.0032 (6)0.0036 (6)0.0037 (6)
C21A0.0239 (7)0.0265 (8)0.0548 (12)0.0052 (6)0.0023 (7)0.0021 (8)
C22A0.0300 (8)0.0280 (9)0.0512 (12)0.0005 (7)0.0104 (8)0.0079 (8)
C23A0.0415 (10)0.0341 (10)0.0325 (9)0.0007 (8)0.0036 (8)0.0040 (7)
C24A0.0310 (8)0.0292 (8)0.0303 (8)0.0034 (6)0.0060 (7)0.0029 (6)
B10.0208 (7)0.0218 (8)0.0304 (9)0.0016 (6)0.0045 (6)0.0025 (6)
O1S0.0457 (8)0.0450 (9)0.0509 (9)0.0040 (7)0.0050 (7)0.0076 (7)
C1S0.0468 (12)0.0492 (13)0.0588 (15)0.0004 (10)0.0004 (10)0.0151 (11)
Geometric parameters (Å, º) top
Mn1—O12.0551 (14)C18—H180.9500
Mn1—O32.182 (7)C18—C191.365 (2)
Mn1—O3B2.13 (3)C19—H190.9500
Mn1—O42.3190 (16)C19—C201.414 (2)
Mn1—N12.2787 (15)C23—C241.501 (3)
Mn1—N22.3167 (15)C24—H24A0.9800
Mn1—N32.2664 (14)C24—H24B0.9800
O1—C231.252 (2)C24—H24C0.9800
O2—C231.231 (2)C25—H25A0.9800
C21—H21A0.9900C25—H25B0.9800
C21—H21B0.9900C25—H25C0.9800
C21—C221.511 (5)C1A—C2A1.401 (2)
C21—N11.497 (4)C1A—C6A1.405 (2)
C22—H22A0.9900C1A—B11.643 (2)
C22—H22B0.9900C2A—H2A0.9500
C22—O31.438 (5)C2A—C3A1.393 (3)
O3—H30.849 (18)C3A—H3AA0.9500
C21B—H21C0.9900C3A—C4A1.382 (3)
C21B—H21D0.9900C4A—H4AA0.9500
C21B—C22B1.487 (13)C4A—C5A1.380 (3)
C21B—N11.477 (13)C5A—H5A0.9500
C22B—H22C0.9900C5A—C6A1.389 (2)
C22B—H22D0.9900C6A—H6A0.9500
C22B—O3B1.463 (16)C7A—C8A1.394 (2)
O3B—H3B0.84 (2)C7A—C12A1.406 (3)
O4—H40.890 (17)C7A—B11.640 (3)
O4—C251.445 (3)C8A—H8A0.9500
N1—C11.474 (2)C8A—C9A1.389 (3)
N1—C111.470 (2)C9A—H9A0.9500
N2—C21.322 (2)C9A—C10A1.380 (3)
N2—C101.380 (2)C10A—H10A0.9500
N3—C121.325 (2)C10A—C11A1.375 (3)
N3—C201.377 (2)C11A—H11C0.9500
C1—H1A0.9900C11A—C12A1.383 (3)
C1—H1B0.9900C12A—H12A0.9500
C1—C21.502 (2)C13A—C14A1.404 (2)
C2—C31.408 (3)C13A—C18A1.394 (3)
C3—H3A0.9500C13A—B11.648 (2)
C3—C41.357 (3)C14A—H14A0.9500
C4—H4A0.9500C14A—C15A1.389 (3)
C4—C51.410 (3)C15A—H15A0.9500
C5—C61.407 (3)C15A—C16A1.383 (3)
C5—C101.415 (2)C16A—H16A0.9500
C6—H60.9500C16A—C17A1.377 (3)
C6—C71.366 (3)C17A—H17A0.9500
C7—H70.9500C17A—C18A1.393 (3)
C7—C81.396 (3)C18A—H18A0.9500
C8—H80.9500C19A—C20A1.397 (2)
C8—C91.373 (3)C19A—C24A1.403 (2)
C9—H90.9500C19A—B11.651 (2)
C9—C101.408 (2)C20A—H20A0.9500
C11—H11A0.9900C20A—C21A1.393 (2)
C11—H11B0.9900C21A—H21E0.9500
C11—C121.509 (2)C21A—C22A1.376 (3)
C12—C131.406 (2)C22A—H22E0.9500
C13—H130.9500C22A—C23A1.383 (3)
C13—C141.362 (3)C23A—H23A0.9500
C14—H140.9500C23A—C24A1.389 (2)
C14—C151.408 (2)C24A—H24D0.9500
C15—C161.416 (3)O1S—H1S0.8400
C15—C201.414 (2)O1S—C1S1.416 (3)
C16—H160.9500C1S—H1SA0.9800
C16—C171.364 (3)C1S—H1SB0.9800
C17—H170.9500C1S—H1SC0.9800
C17—C181.401 (3)
O1—Mn1—O3104.41 (14)C14—C15—C20117.95 (15)
O1—Mn1—O3B107.0 (6)C20—C15—C16119.40 (16)
O1—Mn1—O489.75 (7)C15—C16—H16120.0
O1—Mn1—N2108.03 (6)C17—C16—C15120.08 (18)
O1—Mn1—N3102.93 (6)C17—C16—H16120.0
O3—Mn1—O483.98 (17)C16—C17—H17119.8
O3—Mn1—N178.14 (13)C16—C17—C18120.39 (17)
O3—Mn1—N286.19 (17)C18—C17—H17119.8
O3B—Mn1—O476.4 (7)C17—C18—H18119.4
O3B—Mn1—N175.0 (5)C19—C18—C17121.11 (17)
O3B—Mn1—N292.6 (8)C19—C18—H18119.4
O3B—Mn1—N3143.7 (5)C18—C19—H19120.1
N1—Mn1—O486.88 (6)C18—C19—C20119.89 (17)
N1—Mn1—N275.63 (5)C20—C19—H19120.1
N1—Mn1—N373.81 (5)N3—C20—C15121.47 (15)
O3—Mn1—N3149.83 (12)N3—C20—C19119.39 (15)
O1—Mn1—N1175.54 (6)C15—C20—C19119.12 (15)
N2—Mn1—O4161.38 (6)O1—C23—C24117.54 (18)
N3—Mn1—O483.64 (6)O2—C23—O1123.34 (17)
N3—Mn1—N297.28 (5)O2—C23—C24119.07 (18)
C23—O1—Mn1137.39 (13)C23—C24—H24A109.5
H21A—C21—H21B108.1C23—C24—H24B109.5
C22—C21—H21A109.5C23—C24—H24C109.5
C22—C21—H21B109.5H24A—C24—H24B109.5
N1—C21—H21A109.5H24A—C24—H24C109.5
N1—C21—H21B109.5H24B—C24—H24C109.5
N1—C21—C22110.6 (3)O4—C25—H25A109.5
C21—C22—H22A109.9O4—C25—H25B109.5
C21—C22—H22B109.9O4—C25—H25C109.5
H22A—C22—H22B108.3H25A—C25—H25B109.5
O3—C22—C21109.0 (3)H25A—C25—H25C109.5
O3—C22—H22A109.9H25B—C25—H25C109.5
O3—C22—H22B109.9C2A—C1A—C6A114.92 (16)
Mn1—O3—H3131 (3)C2A—C1A—B1124.23 (15)
C22—O3—Mn1113.0 (4)C6A—C1A—B1120.85 (14)
C22—O3—H3114 (3)C1A—C2A—H2A118.8
H21C—C21B—H21D108.7C3A—C2A—C1A122.42 (18)
C22B—C21B—H21C110.6C3A—C2A—H2A118.8
C22B—C21B—H21D110.6C2A—C3A—H3AA119.7
N1—C21B—H21C110.6C4A—C3A—C2A120.60 (18)
N1—C21B—H21D110.6C4A—C3A—H3AA119.7
N1—C21B—C22B105.9 (9)C3A—C4A—H4AA120.6
C21B—C22B—H22C110.2C5A—C4A—C3A118.86 (17)
C21B—C22B—H22D110.2C5A—C4A—H4AA120.6
H22C—C22B—H22D108.5C4A—C5A—H5A120.0
O3B—C22B—C21B107.5 (15)C4A—C5A—C6A120.01 (17)
O3B—C22B—H22C110.2C6A—C5A—H5A120.0
O3B—C22B—H22D110.2C1A—C6A—H6A118.4
Mn1—O3B—H3B141 (10)C5A—C6A—C1A123.15 (16)
C22B—O3B—Mn1112.2 (16)C5A—C6A—H6A118.4
C22B—O3B—H3B90 (10)C8A—C7A—C12A114.20 (16)
Mn1—O4—H4109 (2)C8A—C7A—B1124.47 (16)
C25—O4—Mn1137.22 (16)C12A—C7A—B1121.23 (15)
C25—O4—H4111 (2)C7A—C8A—H8A118.6
C21—N1—Mn1105.73 (17)C9A—C8A—C7A122.81 (19)
C21B—N1—Mn1111.4 (6)C9A—C8A—H8A118.6
C1—N1—Mn1109.55 (11)C8A—C9A—H9A119.5
C1—N1—C21116.0 (2)C10A—C9A—C8A120.9 (2)
C1—N1—C21B98.8 (5)C10A—C9A—H9A119.5
C11—N1—Mn1106.33 (10)C9A—C10A—H10A120.9
C11—N1—C21109.97 (19)C11A—C10A—C9A118.26 (19)
C11—N1—C21B121.5 (7)C11A—C10A—H10A120.9
C11—N1—C1108.77 (14)C10A—C11A—H11C119.9
C2—N2—Mn1114.17 (11)C10A—C11A—C12A120.2 (2)
C2—N2—C10117.78 (15)C12A—C11A—H11C119.9
C10—N2—Mn1127.93 (11)C7A—C12A—H12A118.2
C12—N3—Mn1113.60 (11)C11A—C12A—C7A123.60 (18)
C12—N3—C20118.50 (14)C11A—C12A—H12A118.2
C20—N3—Mn1127.48 (11)C14A—C13A—B1121.98 (15)
N1—C1—H1A108.5C18A—C13A—C14A114.98 (16)
N1—C1—H1B108.5C18A—C13A—B1122.95 (15)
N1—C1—C2115.08 (15)C13A—C14A—H14A118.6
H1A—C1—H1B107.5C15A—C14A—C13A122.8 (2)
C2—C1—H1A108.5C15A—C14A—H14A118.6
C2—C1—H1B108.5C14A—C15A—H15A119.9
N2—C2—C1118.68 (16)C16A—C15A—C14A120.1 (2)
N2—C2—C3123.55 (16)C16A—C15A—H15A119.9
C3—C2—C1117.66 (15)C15A—C16A—H16A120.5
C2—C3—H3A120.3C17A—C16A—C15A119.03 (18)
C4—C3—C2119.41 (17)C17A—C16A—H16A120.5
C4—C3—H3A120.3C16A—C17A—H17A120.0
C3—C4—H4A120.3C16A—C17A—C18A120.0 (2)
C3—C4—C5119.39 (17)C18A—C17A—H17A120.0
C5—C4—H4A120.3C13A—C18A—H18A118.5
C4—C5—C10118.09 (16)C17A—C18A—C13A123.07 (19)
C6—C5—C4122.50 (17)C17A—C18A—H18A118.5
C6—C5—C10119.40 (16)C20A—C19A—C24A115.08 (15)
C5—C6—H6119.6C20A—C19A—B1123.20 (15)
C7—C6—C5120.80 (19)C24A—C19A—B1121.72 (14)
C7—C6—H6119.6C19A—C20A—H20A118.7
C6—C7—H7120.2C21A—C20A—C19A122.51 (17)
C6—C7—C8119.66 (18)C21A—C20A—H20A118.7
C8—C7—H7120.2C20A—C21A—H21E119.7
C7—C8—H8119.3C22A—C21A—C20A120.55 (17)
C9—C8—C7121.33 (18)C22A—C21A—H21E119.7
C9—C8—H8119.3C21A—C22A—H22E120.6
C8—C9—H9120.1C21A—C22A—C23A118.90 (17)
C8—C9—C10119.90 (18)C23A—C22A—H22E120.6
C10—C9—H9120.1C22A—C23A—H23A120.0
N2—C10—C5121.73 (15)C22A—C23A—C24A119.99 (18)
N2—C10—C9119.36 (16)C24A—C23A—H23A120.0
C9—C10—C5118.90 (16)C19A—C24A—H24D118.5
N1—C11—H11A109.4C23A—C24A—C19A122.97 (17)
N1—C11—H11B109.4C23A—C24A—H24D118.5
N1—C11—C12111.03 (14)C1A—B1—C13A108.68 (13)
H11A—C11—H11B108.0C1A—B1—C19A108.83 (13)
C12—C11—H11A109.4C7A—B1—C1A111.22 (13)
C12—C11—H11B109.4C7A—B1—C13A110.01 (14)
N3—C12—C11118.03 (15)C7A—B1—C19A108.38 (12)
N3—C12—C13123.03 (16)C13A—B1—C19A109.71 (13)
C13—C12—C11118.92 (15)C1S—O1S—H1S109.5
C12—C13—H13120.4O1S—C1S—H1SA109.5
C14—C13—C12119.19 (16)O1S—C1S—H1SB109.5
C14—C13—H13120.4O1S—C1S—H1SC109.5
C13—C14—H14120.1H1SA—C1S—H1SB109.5
C13—C14—C15119.83 (16)H1SA—C1S—H1SC109.5
C15—C14—H14120.1H1SB—C1S—H1SC109.5
C14—C15—C16122.64 (17)
Mn1—O1—C23—O242.8 (3)C16—C15—C20—C190.6 (2)
Mn1—O1—C23—C24139.8 (2)C16—C17—C18—C190.5 (3)
Mn1—N1—C1—C229.29 (19)C17—C18—C19—C200.7 (3)
Mn1—N1—C11—C1243.03 (16)C18—C19—C20—N3178.44 (16)
Mn1—N2—C2—C16.0 (2)C18—C19—C20—C150.1 (3)
Mn1—N2—C2—C3177.88 (14)C20—N3—C12—C11178.90 (14)
Mn1—N2—C10—C5177.28 (11)C20—N3—C12—C130.7 (2)
Mn1—N2—C10—C92.2 (2)C20—C15—C16—C170.9 (3)
Mn1—N3—C12—C115.76 (19)C1A—C2A—C3A—C4A1.0 (3)
Mn1—N3—C12—C13172.45 (13)C2A—C1A—C6A—C5A1.9 (3)
Mn1—N3—C20—C15170.56 (12)C2A—C1A—B1—C7A110.51 (19)
Mn1—N3—C20—C1910.9 (2)C2A—C1A—B1—C13A10.7 (2)
C21—C22—O3—Mn137.8 (4)C2A—C1A—B1—C19A130.17 (18)
C21—N1—C1—C290.3 (2)C2A—C3A—C4A—C5A0.9 (3)
C21—N1—C11—C12157.0 (2)C3A—C4A—C5A—C6A0.5 (3)
C22—C21—N1—Mn143.1 (3)C4A—C5A—C6A—C1A2.0 (3)
C22—C21—N1—C178.6 (3)C6A—C1A—C2A—C3A0.4 (3)
C22—C21—N1—C11157.5 (2)C6A—C1A—B1—C7A69.80 (19)
C21B—C22B—O3B—Mn152.1 (17)C6A—C1A—B1—C13A168.96 (15)
C21B—N1—C1—C287.2 (7)C6A—C1A—B1—C19A49.5 (2)
C21B—N1—C11—C12171.7 (6)C7A—C8A—C9A—C10A0.2 (4)
C22B—C21B—N1—Mn136.3 (13)C8A—C7A—C12A—C11A0.4 (3)
C22B—C21B—N1—C1151.4 (10)C8A—C7A—B1—C1A23.7 (2)
C22B—C21B—N1—C1190.1 (11)C8A—C7A—B1—C13A144.17 (16)
N1—C21—C22—O355.1 (5)C8A—C7A—B1—C19A95.89 (19)
N1—C21B—C22B—O3B56.6 (17)C8A—C9A—C10A—C11A0.1 (4)
N1—C1—C2—N224.6 (2)C9A—C10A—C11A—C12A0.5 (3)
N1—C1—C2—C3159.00 (16)C10A—C11A—C12A—C7A0.7 (3)
N1—C11—C12—N326.3 (2)C12A—C7A—C8A—C9A0.0 (3)
N1—C11—C12—C13155.37 (16)C12A—C7A—B1—C1A160.32 (15)
N2—C2—C3—C40.2 (3)C12A—C7A—B1—C13A39.9 (2)
N3—C12—C13—C141.0 (3)C12A—C7A—B1—C19A80.09 (18)
C1—N1—C11—C1274.87 (17)C13A—C14A—C15A—C16A0.8 (3)
C1—C2—C3—C4176.00 (18)C14A—C13A—C18A—C17A0.9 (3)
C2—N2—C10—C51.5 (2)C14A—C13A—B1—C1A85.78 (19)
C2—N2—C10—C9177.96 (16)C14A—C13A—B1—C7A36.2 (2)
C2—C3—C4—C51.9 (3)C14A—C13A—B1—C19A155.34 (15)
C3—C4—C5—C6178.02 (18)C14A—C15A—C16A—C17A1.0 (3)
C3—C4—C5—C101.9 (3)C15A—C16A—C17A—C18A0.2 (3)
C4—C5—C6—C7179.84 (18)C16A—C17A—C18A—C13A0.7 (3)
C4—C5—C10—N20.2 (2)C18A—C13A—C14A—C15A0.1 (3)
C4—C5—C10—C9179.62 (16)C18A—C13A—B1—C1A90.51 (18)
C5—C6—C7—C80.5 (3)C18A—C13A—B1—C7A147.51 (16)
C6—C5—C10—N2179.71 (15)C18A—C13A—B1—C19A28.4 (2)
C6—C5—C10—C90.3 (2)C19A—C20A—C21A—C22A0.4 (3)
C6—C7—C8—C90.8 (3)C20A—C19A—C24A—C23A0.4 (2)
C7—C8—C9—C100.6 (3)C20A—C19A—B1—C1A148.13 (15)
C8—C9—C10—N2179.42 (17)C20A—C19A—B1—C7A27.0 (2)
C8—C9—C10—C50.0 (3)C20A—C19A—B1—C13A93.08 (18)
C10—N2—C2—C1177.65 (15)C20A—C21A—C22A—C23A0.1 (3)
C10—N2—C2—C31.5 (2)C21A—C22A—C23A—C24A0.0 (3)
C10—C5—C6—C70.0 (3)C22A—C23A—C24A—C19A0.2 (3)
C11—N1—C1—C2145.12 (15)C24A—C19A—C20A—C21A0.5 (2)
C11—C12—C13—C14177.15 (16)C24A—C19A—B1—C1A32.7 (2)
C12—N3—C20—C151.5 (2)C24A—C19A—B1—C7A153.78 (15)
C12—N3—C20—C19177.03 (15)C24A—C19A—B1—C13A86.09 (18)
C12—C13—C14—C151.9 (3)B1—C1A—C2A—C3A179.91 (19)
C13—C14—C15—C16177.40 (17)B1—C1A—C6A—C5A178.38 (16)
C13—C14—C15—C201.1 (3)B1—C7A—C8A—C9A176.23 (19)
C14—C15—C16—C17177.64 (18)B1—C7A—C12A—C11A175.92 (16)
C14—C15—C20—N30.6 (2)B1—C13A—C14A—C15A176.65 (17)
C14—C15—C20—C19177.92 (16)B1—C13A—C18A—C17A177.39 (17)
C15—C16—C17—C180.3 (3)B1—C19A—C20A—C21A178.73 (16)
C16—C15—C20—N3179.20 (16)B1—C19A—C24A—C23A178.84 (16)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2i0.85 (2)1.79 (2)2.631 (8)170 (4)
O3B—H3B···O2i0.84 (2)1.87 (8)2.65 (3)152 (14)
O4—H4···O1S0.89 (2)1.77 (2)2.646 (2)168 (3)
C9—H9···O10.952.433.325 (3)157
C17—H17···O1Sii0.952.733.364 (3)125
C18—H18···O1Sii0.952.733.367 (2)125
C19—H19···O10.952.393.183 (2)141
C25—H25A···N30.982.793.387 (3)120
O1S—H1S···O2i0.841.922.691 (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 top
Mn1–O12.3255 (12)
Mn1–O22.0617 (13)
Mn1–O3A2.0908 (14)
Mn1–N12.3179 (14)
Mn1–N22.2730 (14)
Mn1–N32.3588 (16)
N2–Mn1–N373.25 (5)
N2–Mn1–N175.56 (5)
N1–Mn1–N3148.35 (5)
N2–Mn1–O175.32 (5)
O2–Mn1–N2157.89 (6)
O3A–Mn1–O1163.58 (6)
Selected bond lengths (Å) and angles (°) of [2]BPh4·CH3OH top
Mn1—O12.0551 (14)
Mn1—O32.182 (7)
Mn1—O3B2.13 (3)
Mn1—O42.3190 (16)
Mn1—N12.2787 (15)
Mn1—N22.3167 (15)
Mn1—N32.2664 (14)
N1—Mn1—N275.63 (5)
N1—Mn1—N373.81 (5)
O3—Mn1—N3149.83 (12)
O1—Mn1—N1175.54 (6)
N2—Mn1—O4161.38 (6)

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