Synthesis and crystal structure of two manganese-based 12-metallacrown-4 complexes: Na₂(3-chloro­benzoate)₂[12-MC_{Mn(III)N(shi)}-4](DMF)₆ and MnNa(3-chloro­benzoate)₃[12-MC_{Mn(III)N(shi)}-4](DMF)(H₂O)₄·4DMF·0.72H₂O

The metallacrown (MC) complexes Na₂(3-chloro­benzoate)₂[12-MC_{Mn(III)N(shi)}-4](DMF)₆, 1, and MnNa(3-chloro­benzoate)₃[12-MC_{Mn(III)N(shi)}-4](DMF)(H₂O)₄·4DMF·0.72H₂O, 2, where shi³⁻ is salicyl­hydroximate and DMF is N,N-di­methyl­formamide, both have an overall square shape due to the presence of four ring Mn^III ions and four shi³⁻ ligands. The two MC complexes bind different cations in the central cavity of the mol­ecule: two Na⁺ ions in 1 and one Mn^II ion and one Na⁺ ion in 2.

Key indicators

Structure: 1

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma]() = 0.000 Å
• Disorder in main residue
• R factor = 0.045
• wR factor = 0.128
• Data-to-parameter ratio = 6.9

Structure: 2

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.004 Å
• Disorder in solvent or counterion
• R factor = 0.034
• wR factor = 0.091
• Data-to-parameter ratio = 25.3

checkCIF/PLATON results

No syntax errors found



Datablock: 1


Alert level B
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       6.88 Note

Alert level C
PLAT220_ALERT_2_C NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.9 Ratio
PLAT234_ALERT_4_C Large Hirshfeld Difference N5       --C30      .       0.17 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H26A     ..O11      .       2.65 Ang.
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600        101 Report
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          6 Note

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        108 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...        108 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          1 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records          3 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          7 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          3 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        98% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  1  )     162.92 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  2  )       1.55 Check
PLAT722_ALERT_1_G Angle   Calc      121.00, Rep      119.80 Dev...       1.20 Degree
              C18B    -C19B    -H19B       1.555  1.555  1.555     #  250 Check
PLAT780_ALERT_1_G Coordinates do not Form a Properly Connected Set     Please Do !
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       2038 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        505 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  11 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check




Datablock: 2


Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O28      --H28A     .     Please Check

Alert level C
PLAT220_ALERT_2_C NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.2 Ratio
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of         N7 Check
PLAT415_ALERT_2_C Short Inter D-H..H-X       H28A     ..H59      .       2.03 Ang.
                                                      x,y,z  =      1_555 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H28A     ..CL3      .       2.96 Ang.
PLAT481_ALERT_4_C Long D...A H-Bond Reported O28      ..CL3              3.88 Ang.
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
PLAT915_ALERT_3_C No Flack x Check Done: Low Friedel Pair Coverage         85 %
PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         27 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         10 Report
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          5 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME 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  5  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  6  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  7  )       100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  5  )       8.62 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  6  )       3.38 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd  7  )       2.15 Check
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety .....        C60 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  O28      ..C63B             2.24 Ang.
                                                      x,y,z  =      1_555 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4 Note
              C3 H7 N O
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          7 Note
              H2 O
PLAT794_ALERT_5_G Tentative Bond Valency for Mn1       (II)      .       2.10 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mn3       (I)       .       0.90 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Mn4       (I)       .       0.85 Info
PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and s.u.        0.00 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        143 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         39 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  22 ALERT level G = General information/check it is not something unexpected

   1 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
  17 ALERT type 4 Improvement, methodology, query or suggestion
   3 ALERT type 5 Informative message, check

---

Computing details

For both structures, data collection: APEX3 (Bruker, 2018); cell refinement: SAINT (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018/3 (Sheldrick, 2015), shelXle (Hübschle et al., 2011); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis(µ-3-chlorobenzoato)hexakis(dimethylformamide)tetrakis(µ₄-N,2-dioxidobenzene-1-carboximidato)tetramanganese(III)disodium(I) (1)

Crystal data

[Mn4Na2(C7H4ClO2)2(C7H4NO3)4(C3H7NO)6]	Z = 1
Mr = 1615.99	F(000) = 828
Triclinic, P1	Dx = 1.575 Mg m^−3
a = 12.0423 (8) Å	Cu Kα radiation, λ = 1.54178 Å
b = 12.3722 (8) Å	Cell parameters from 9922 reflections
c = 12.6875 (9) Å	θ = 5.7–80.7°
α = 102.839 (3)°	µ = 7.45 mm^−1
β = 111.628 (3)°	T = 150 K
γ = 90.722 (4)°	Plate, brown
V = 1704.0 (2) Å^3	0.18 × 0.08 × 0.04 mm

Data collection

Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel array detector (CPAD)	6871 independent reflections
Radiation source: I-mu-S microsource X-ray tube	5590 reflections with I > 2σ(I)
Laterally graded multilayer (Goebel) mirror monochromator	Rint = 0.048
Detector resolution: 7.4074 pixels mm^-1	θmax = 80.8°, θmin = 5.1°
ω and phi scans	h = −15→13
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	k = −15→15
Tmin = 0.528, Tmax = 0.754	l = −16→16
22753 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.128	H-atom parameters constrained
S = 1.12	w = 1/[σ^2(Fo^2) + (0.0687P)^2 + 0.554P] where P = (Fo^2 + 2Fc^2)/3
6871 reflections	(Δ/σ)max = 0.001
999 parameters	Δρmax = 0.49 e Å^−3
2038 restraints	Δρmin = −0.57 e Å^−3

Special details

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.

Refinement. The metallacrown molecule, except the central Na, exhibits whole molecule disorder over two sites. Both moieties are centrosymmetric and are related to each other by a pseudo-mirror operation with opposite sense of rotation around the Na···Na axis. The DMF molecules of O9 and O10 of the major moiety are additionally disordered. The DMF molecule associated with O11 was found to be disordered independently from the main disorder.

To assist in the refinement of the disorder, the geometries of the two metallacrowns (Mn and salicylhydroximate ligands), of the 3-chlorobenzoates, and of each DMF molecule were restrained to be similar to their disordered partner(s) (esd = 0.02 Angstrom, SAME commands in Shelxl). The distances between Mn2 and O9 and Mn2B and O9B were restrained to be similar (esd = 0.02 Angstrom; SADI restraint in Shexl). All atoms of the minor moiety of the 3-chlorobenzoate (C15B-C21B, Cl1B) as well as of the minor disordered DMF molecules of O10 (associated with O10B and O10C) were restrained to lie in the same plane (esd = 0.01 Angstrom; FLAT restraint in Shexl). All disordered atoms were restrained to have similar Uij components of their ADPs (esd = 0.01 Angstrom squared; SIMU restraint in Shexl). The ADPs of C11 and C11B of a salicylhydroximate were constrained to be identical. Occupancies were constrained to sum up to unity for all sites using SUMP commands.

Subject to the above conditions, the occupancy ratio of the main disorder of the metallacrown molecules and 3-chlorobenzoates refined to 0.9276 (9) to 0.0724 (9). The occupancy rates for the additionally split DMF of O9 refined to 0.799 (3) (O9) and 0.047 (3) (O9C), and those of the additionally split DMF molecule of O10 refined to 0.498 (3) (O10) and 0.430 (3) (O10C). The occupancy ratio of the DMF molecules associated with O11 refined to 0.516 (5) to 0.484 (5).

All hydrogen atoms were placed in calculated positions and refined as riding on their carrier atoms with C-H distances of 0.95 Angstrom for sp2 carbon atoms and 0.98 Angstrom for methyl carbon atoms. The Uiso values for hydrogen atoms were set to a multiple of the value of the carrying carbon atom (1.2 times for sp2 hybridized carbon atoms or 1.5 times for methyl carbon atoms).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Na1	0.56999 (10)	0.57176 (10)	0.43966 (10)	0.0414 (3)
Mn1	0.24955 (4)	0.51893 (4)	0.28749 (3)	0.02874 (13)	0.9276 (9)
O1	0.36731 (18)	0.57424 (17)	0.43743 (16)	0.0344 (4)	0.9276 (9)
N1	0.3344 (2)	0.6609 (2)	0.5069 (2)	0.0305 (6)	0.9276 (9)
O2	0.15555 (19)	0.61826 (18)	0.35629 (17)	0.0362 (5)	0.9276 (9)
C1	0.2226 (3)	0.6782 (2)	0.4602 (2)	0.0314 (6)	0.9276 (9)
C2	0.1718 (3)	0.7641 (3)	0.5235 (3)	0.0335 (6)	0.9276 (9)
C3	0.0508 (3)	0.7792 (3)	0.4687 (3)	0.0402 (7)	0.9276 (9)
H3	0.005415	0.733099	0.393366	0.048*	0.9276 (9)
C4	−0.0042 (3)	0.8584 (3)	0.5202 (4)	0.0502 (9)	0.9276 (9)
H4	−0.086603	0.866715	0.481564	0.060*	0.9276 (9)
C5	0.0625 (4)	0.9261 (3)	0.6294 (4)	0.0550 (10)	0.9276 (9)
H5	0.025976	0.982396	0.665490	0.066*	0.9276 (9)
C6	0.1820 (3)	0.9124 (3)	0.6865 (3)	0.0479 (8)	0.9276 (9)
H6	0.225812	0.958890	0.762110	0.057*	0.9276 (9)
C7	0.2394 (3)	0.8323 (3)	0.6359 (3)	0.0348 (6)	0.9276 (9)
O3	0.3544 (2)	0.82499 (18)	0.69636 (19)	0.0408 (5)	0.9276 (9)
Mn2	0.45555 (4)	0.72084 (3)	0.66609 (4)	0.02969 (13)	0.9276 (9)
O4	0.55221 (18)	0.61023 (17)	0.63426 (16)	0.0354 (5)	0.9276 (9)
N2	0.6542 (3)	0.6066 (3)	0.7316 (2)	0.0311 (5)	0.9276 (9)
O5	0.58685 (18)	0.75588 (16)	0.81973 (17)	0.0341 (4)	0.9276 (9)
C8	0.6678 (3)	0.6852 (2)	0.8243 (2)	0.0282 (5)	0.9276 (9)
C9	0.7740 (3)	0.6954 (2)	0.9320 (2)	0.0311 (6)	0.9276 (9)
C10	0.7776 (3)	0.7720 (3)	1.0336 (3)	0.0376 (7)	0.9276 (9)
H10	0.710856	0.813058	1.030807	0.045*	0.9276 (9)
C11	0.8760 (4)	0.7888 (3)	1.1372 (3)	0.0433 (8)	0.9276 (9)
H11	0.877246	0.840970	1.205149	0.052*	0.9276 (9)
C12	0.9734 (3)	0.7283 (3)	1.1409 (3)	0.0411 (8)	0.9276 (9)
H12	1.041641	0.739355	1.211940	0.049*	0.9276 (9)
C13	0.9720 (3)	0.6520 (3)	1.0422 (3)	0.0371 (7)	0.9276 (9)
H13	1.039585	0.611952	1.045876	0.045*	0.9276 (9)
C14	0.8715 (3)	0.6334 (2)	0.9365 (2)	0.0327 (6)	0.9276 (9)
O6	0.87716 (18)	0.55919 (17)	0.84463 (17)	0.0351 (4)	0.9276 (9)
O7	0.4914 (2)	0.6448 (2)	0.2744 (2)	0.0493 (6)	0.9276 (9)
O8	0.2903 (2)	0.62890 (18)	0.20310 (19)	0.0416 (5)	0.9276 (9)
C15	0.3932 (3)	0.6717 (3)	0.2175 (3)	0.0425 (8)	0.9276 (9)
C16	0.3907 (4)	0.7686 (3)	0.1615 (3)	0.0490 (8)	0.9276 (9)
C17	0.4971 (4)	0.8206 (4)	0.1678 (4)	0.0609 (10)	0.9276 (9)
H17	0.571452	0.792859	0.203596	0.073*	0.9276 (9)
C18	0.4945 (5)	0.9129 (4)	0.1219 (4)	0.0722 (11)	0.9276 (9)
H18	0.567092	0.947097	0.124945	0.087*	0.9276 (9)
C19	0.3878 (4)	0.9554 (4)	0.0721 (4)	0.0695 (11)	0.9276 (9)
H19	0.386444	1.019893	0.042921	0.083*	0.9276 (9)
C20	0.2836 (4)	0.9034 (3)	0.0653 (4)	0.0623 (10)	0.9276 (9)
Cl1	0.14996 (15)	0.96107 (12)	0.00820 (17)	0.0925 (5)	0.9276 (9)
C21	0.2836 (4)	0.8100 (3)	0.1093 (3)	0.0511 (9)	0.9276 (9)
H21	0.210193	0.774962	0.103365	0.061*	0.9276 (9)
Mn1B	0.7452 (6)	0.3952 (5)	0.6294 (5)	0.0326 (14)	0.0724 (9)
O1B	0.6406 (18)	0.5042 (16)	0.6240 (17)	0.037 (3)	0.0724 (9)
N1B	0.672 (4)	0.586 (4)	0.727 (3)	0.033 (3)	0.0724 (9)
O2B	0.8412 (18)	0.4978 (17)	0.7831 (16)	0.036 (4)	0.0724 (9)
C1B	0.776 (2)	0.577 (2)	0.8025 (19)	0.034 (3)	0.0724 (9)
C2B	0.824 (3)	0.655 (3)	0.919 (2)	0.032 (3)	0.0724 (9)
C3B	0.935 (3)	0.635 (3)	0.995 (3)	0.034 (3)	0.0724 (9)
H3B	0.976449	0.576909	0.969409	0.041*	0.0724 (9)
C4B	0.984 (3)	0.699 (4)	1.106 (3)	0.036 (4)	0.0724 (9)
H4B	1.063759	0.691764	1.153958	0.043*	0.0724 (9)
C5B	0.918 (4)	0.773 (4)	1.149 (3)	0.040 (4)	0.0724 (9)
H5B	0.947815	0.807198	1.230734	0.048*	0.0724 (9)
C6B	0.810 (3)	0.797 (3)	1.076 (3)	0.036 (3)	0.0724 (9)
H6B	0.771559	0.857868	1.102185	0.044*	0.0724 (9)
C7B	0.757 (2)	0.732 (3)	0.962 (2)	0.032 (3)	0.0724 (9)
O3B	0.6462 (18)	0.7482 (19)	0.8949 (14)	0.038 (3)	0.0724 (9)
Mn2B	0.5604 (5)	0.7006 (5)	0.7338 (5)	0.0350 (13)	0.0724 (9)
O4B	0.4731 (17)	0.6419 (17)	0.5750 (13)	0.033 (3)	0.0724 (9)
N2B	0.362 (2)	0.683 (3)	0.538 (2)	0.030 (3)	0.0724 (9)
O5B	0.4275 (17)	0.7945 (18)	0.7235 (16)	0.035 (3)	0.0724 (9)
C8B	0.3431 (19)	0.754 (2)	0.6197 (19)	0.032 (3)	0.0724 (9)
C9B	0.225 (2)	0.797 (3)	0.588 (3)	0.035 (3)	0.0724 (9)
C10B	0.218 (3)	0.887 (4)	0.674 (3)	0.043 (3)	0.0724 (9)
H10B	0.288680	0.919778	0.740071	0.051*	0.0724 (9)
C11B	0.111 (4)	0.926 (4)	0.664 (4)	0.049 (4)	0.0724 (9)
H11B	0.101534	0.974617	0.728600	0.059*	0.0724 (9)
C12B	0.016 (4)	0.895 (4)	0.556 (4)	0.047 (4)	0.0724 (9)
H12B	−0.053806	0.934502	0.543132	0.056*	0.0724 (9)
C13B	0.020 (3)	0.808 (4)	0.469 (4)	0.040 (4)	0.0724 (9)
H13B	−0.048873	0.782822	0.398704	0.048*	0.0724 (9)
C14B	0.127 (3)	0.758 (3)	0.484 (2)	0.035 (3)	0.0724 (9)
O6B	0.129 (2)	0.677 (2)	0.3929 (19)	0.037 (3)	0.0724 (9)
O7B	0.490 (3)	0.696 (3)	0.318 (3)	0.051 (4)	0.0724 (9)
O8B	0.300 (2)	0.709 (2)	0.276 (2)	0.047 (4)	0.0724 (9)
C15B	0.390 (3)	0.696 (3)	0.241 (3)	0.047 (3)	0.0724 (9)
C16B	0.382 (3)	0.7623 (18)	0.1506 (19)	0.051 (3)	0.0724 (9)
C17B	0.470 (3)	0.780 (2)	0.108 (2)	0.054 (3)	0.0724 (9)
H17B	0.543708	0.748879	0.135972	0.065*	0.0724 (9)
C18B	0.452 (3)	0.842 (3)	0.025 (3)	0.060 (3)	0.0724 (9)
H18B	0.513237	0.853317	−0.003499	0.071*	0.0724 (9)
C19B	0.345 (3)	0.887 (2)	−0.016 (3)	0.065 (4)	0.0724 (9)
H19B	0.331301	0.929325	−0.072229	0.078*	0.0724 (9)
C20B	0.257 (2)	0.8705 (18)	0.025 (2)	0.070 (3)	0.0724 (9)
Cl1B	0.115 (2)	0.9218 (18)	−0.018 (3)	0.0925 (5)	0.0724 (9)
C21B	0.275 (3)	0.8083 (19)	0.108 (2)	0.056 (4)	0.0724 (9)
H21B	0.213524	0.797456	0.135697	0.067*	0.0724 (9)
O9	0.5419 (5)	0.8294 (3)	0.5924 (3)	0.0481 (10)	0.799 (3)
C22	0.6216 (4)	0.9054 (4)	0.6379 (4)	0.0489 (10)	0.799 (3)
H22	0.653529	0.928859	0.720848	0.059*	0.799 (3)
N3	0.6678 (6)	0.9585 (6)	0.5808 (6)	0.0517 (10)	0.799 (3)
C23	0.6266 (5)	0.9227 (5)	0.4543 (5)	0.0600 (12)	0.799 (3)
H23A	0.561726	0.861942	0.424876	0.090*	0.799 (3)
H23B	0.693378	0.896688	0.432353	0.090*	0.799 (3)
H23C	0.596737	0.985511	0.420197	0.090*	0.799 (3)
C24	0.7588 (6)	1.0515 (5)	0.6389 (6)	0.0757 (15)	0.799 (3)
H24A	0.821658	1.042275	0.606856	0.113*	0.799 (3)
H24B	0.793968	1.055163	0.722846	0.113*	0.799 (3)
H24C	0.722857	1.120618	0.626793	0.113*	0.799 (3)
O9B	0.660 (3)	0.834 (2)	0.700 (2)	0.049 (4)	0.0724 (9)
C22B	0.632 (5)	0.861 (4)	0.609 (3)	0.052 (3)	0.0724 (9)
H22B	0.571330	0.812729	0.542712	0.062*	0.0724 (9)
N3B	0.677 (6)	0.951 (7)	0.590 (5)	0.058 (3)	0.0724 (9)
C23B	0.796 (4)	1.006 (5)	0.676 (4)	0.064 (4)	0.0724 (9)
H23D	0.818178	0.975947	0.745556	0.097*	0.0724 (9)
H23E	0.791073	1.086409	0.698493	0.097*	0.0724 (9)
H23F	0.856079	0.992314	0.641292	0.097*	0.0724 (9)
C24B	0.642 (6)	0.973 (5)	0.477 (4)	0.060 (3)	0.0724 (9)
H24D	0.588667	0.910268	0.418078	0.089*	0.0724 (9)
H24E	0.713852	0.984754	0.459956	0.089*	0.0724 (9)
H24F	0.600370	1.040785	0.476374	0.089*	0.0724 (9)
O9C	0.548 (4)	0.856 (3)	0.622 (2)	0.047 (3)	0.129 (3)
C22C	0.565 (2)	0.8569 (19)	0.534 (2)	0.052 (3)	0.129 (3)
H22C	0.528704	0.794608	0.469842	0.063*	0.129 (3)
N3C	0.629 (3)	0.9370 (19)	0.518 (3)	0.055 (3)	0.129 (3)
C23C	0.635 (3)	0.924 (3)	0.401 (2)	0.061 (4)	0.129 (3)
H23G	0.631105	0.844936	0.364179	0.091*	0.129 (3)
H23H	0.710969	0.962629	0.409399	0.091*	0.129 (3)
H23I	0.567681	0.956855	0.351625	0.091*	0.129 (3)
C24C	0.682 (3)	1.042 (2)	0.598 (3)	0.063 (3)	0.129 (3)
H24G	0.769182	1.046028	0.621857	0.094*	0.129 (3)
H24H	0.660782	1.049299	0.666440	0.094*	0.129 (3)
H24I	0.651117	1.101618	0.559181	0.094*	0.129 (3)
O10	0.3646 (15)	0.5947 (13)	0.7207 (11)	0.050 (2)	0.498 (3)
C25	0.3844 (9)	0.5822 (9)	0.8165 (9)	0.0508 (17)	0.498 (3)
H25	0.444775	0.633788	0.878917	0.061*	0.498 (3)
N4	0.3337 (8)	0.5069 (8)	0.8461 (7)	0.0573 (16)	0.498 (3)
C26	0.2464 (14)	0.4197 (11)	0.7651 (10)	0.061 (2)	0.498 (3)
H26A	0.239360	0.419362	0.685592	0.074*	0.498 (3)
H26B	0.168689	0.431241	0.771828	0.074*	0.498 (3)
H26C	0.270784	0.348077	0.781915	0.074*	0.498 (3)
C27	0.3757 (10)	0.4926 (8)	0.9663 (7)	0.078 (2)	0.498 (3)
H27A	0.307397	0.490705	0.990550	0.118*	0.498 (3)
H27B	0.435119	0.555054	1.019088	0.118*	0.498 (3)
H27C	0.412480	0.422581	0.969352	0.118*	0.498 (3)
O10B	0.430 (3)	0.565 (3)	0.746 (3)	0.052 (3)	0.0724 (9)
C25B	0.403 (3)	0.574 (4)	0.829 (3)	0.054 (3)	0.0724 (9)
H25B	0.425482	0.645023	0.882924	0.064*	0.0724 (9)
N4B	0.346 (3)	0.500 (4)	0.855 (3)	0.061 (3)	0.0724 (9)
C26B	0.304 (6)	0.389 (4)	0.786 (4)	0.060 (4)	0.0724 (9)
H26D	0.268902	0.389297	0.702961	0.072*	0.0724 (9)
H26E	0.243759	0.357363	0.808227	0.072*	0.0724 (9)
H26F	0.371986	0.343190	0.798921	0.072*	0.0724 (9)
C27B	0.320 (6)	0.525 (5)	0.961 (4)	0.064 (4)	0.0724 (9)
H27D	0.376487	0.586970	1.018656	0.096*	0.0724 (9)
H27E	0.327125	0.459207	0.992693	0.096*	0.0724 (9)
H27F	0.237628	0.546113	0.941661	0.096*	0.0724 (9)
O10C	0.3646 (16)	0.5782 (15)	0.7088 (13)	0.044 (2)	0.430 (3)
C25C	0.3444 (9)	0.5894 (10)	0.7974 (11)	0.055 (2)	0.430 (3)
H25C	0.372376	0.658121	0.854651	0.066*	0.430 (3)
N4C	0.2856 (7)	0.5110 (8)	0.8186 (8)	0.0576 (18)	0.430 (3)
C26C	0.2425 (17)	0.4073 (12)	0.7344 (10)	0.057 (2)	0.430 (3)
H26G	0.211898	0.420372	0.655676	0.068*	0.430 (3)
H26H	0.177617	0.370439	0.747059	0.068*	0.430 (3)
H26I	0.308084	0.359783	0.742299	0.068*	0.430 (3)
C27C	0.2624 (11)	0.5265 (10)	0.9256 (8)	0.078 (2)	0.430 (3)
H27G	0.176493	0.531502	0.907383	0.117*	0.430 (3)
H27H	0.308219	0.595349	0.981014	0.117*	0.430 (3)
H27I	0.287025	0.463077	0.960265	0.117*	0.430 (3)
O11	0.7624 (12)	0.6718 (11)	0.5247 (13)	0.070 (2)	0.516 (5)
C28	0.8618 (9)	0.6462 (9)	0.5798 (8)	0.081 (2)	0.516 (5)
H28	0.888305	0.581081	0.544658	0.098*	0.516 (5)
N5	0.9360 (7)	0.7053 (7)	0.6879 (6)	0.0660 (17)	0.516 (5)
C29	0.9012 (9)	0.7930 (8)	0.7480 (8)	0.085 (2)	0.516 (5)
H29A	0.962890	0.818732	0.826930	0.102*	0.516 (5)
H29B	0.825322	0.770472	0.753081	0.102*	0.516 (5)
H29C	0.889915	0.853440	0.707767	0.102*	0.516 (5)
C30	1.0409 (11)	0.7016 (12)	0.7730 (12)	0.111 (3)	0.516 (5)
H30A	1.049979	0.759235	0.843300	0.133*	0.516 (5)
H30B	1.106599	0.714629	0.747737	0.133*	0.516 (5)
H30C	1.043252	0.628128	0.790383	0.133*	0.516 (5)
O11B	0.7653 (12)	0.6424 (12)	0.5394 (12)	0.071 (3)	0.484 (5)
C28B	0.8447 (8)	0.6931 (9)	0.6316 (8)	0.0738 (19)	0.484 (5)
H28B	0.833496	0.757837	0.681652	0.089*	0.484 (5)
N5B	0.9554 (8)	0.6444 (9)	0.6556 (9)	0.085 (2)	0.484 (5)
C29B	0.9812 (11)	0.5603 (10)	0.5813 (10)	0.101 (3)	0.484 (5)
H29D	0.998150	0.495775	0.615537	0.121*	0.484 (5)
H29E	1.051586	0.585401	0.568425	0.121*	0.484 (5)
H29F	0.912325	0.539235	0.506523	0.121*	0.484 (5)
C30B	1.0546 (10)	0.6572 (10)	0.7364 (10)	0.083 (2)	0.484 (5)
H30D	1.109659	0.611626	0.709900	0.100*	0.484 (5)
H30E	1.046275	0.634324	0.802484	0.100*	0.484 (5)
H30F	1.086556	0.735893	0.760885	0.100*	0.484 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Na1	0.0352 (6)	0.0476 (6)	0.0379 (6)	−0.0037 (5)	0.0062 (5)	0.0175 (5)
Mn1	0.0276 (2)	0.0299 (2)	0.0214 (2)	−0.00225 (18)	0.00067 (18)	0.00714 (17)
O1	0.0329 (11)	0.0366 (10)	0.0249 (9)	0.0039 (8)	0.0045 (8)	0.0014 (8)
N1	0.0294 (13)	0.0317 (14)	0.0247 (13)	0.0010 (11)	0.0054 (10)	0.0048 (10)
O2	0.0320 (12)	0.0387 (11)	0.0277 (10)	0.0003 (9)	0.0011 (9)	0.0058 (8)
C1	0.0313 (14)	0.0330 (13)	0.0267 (12)	−0.0014 (11)	0.0049 (11)	0.0118 (10)
C2	0.0333 (16)	0.0316 (13)	0.0340 (15)	−0.0014 (12)	0.0096 (12)	0.0109 (12)
C3	0.0362 (18)	0.0388 (17)	0.0414 (15)	0.0029 (13)	0.0102 (14)	0.0093 (13)
C4	0.0359 (18)	0.046 (2)	0.057 (2)	0.0055 (15)	0.0095 (16)	0.0043 (16)
C5	0.040 (2)	0.0463 (18)	0.066 (2)	0.0065 (17)	0.0161 (18)	−0.0051 (18)
C6	0.0374 (19)	0.0424 (18)	0.0506 (18)	0.0011 (15)	0.0107 (16)	−0.0041 (15)
C7	0.0334 (15)	0.0308 (14)	0.0375 (15)	0.0004 (12)	0.0106 (13)	0.0081 (12)
O3	0.0346 (11)	0.0403 (11)	0.0347 (11)	0.0007 (9)	0.0042 (9)	−0.0004 (9)
Mn2	0.0302 (3)	0.0294 (2)	0.0228 (2)	−0.00059 (18)	0.00305 (18)	0.00582 (17)
O4	0.0301 (10)	0.0379 (10)	0.0232 (9)	0.0036 (8)	−0.0044 (8)	0.0035 (8)
N2	0.0299 (14)	0.0313 (16)	0.0221 (11)	−0.0011 (10)	−0.0012 (10)	0.0066 (9)
O5	0.0354 (11)	0.0318 (10)	0.0268 (10)	−0.0016 (8)	0.0036 (9)	0.0052 (8)
C8	0.0324 (14)	0.0261 (12)	0.0225 (11)	−0.0014 (10)	0.0050 (10)	0.0086 (9)
C9	0.0330 (15)	0.0289 (14)	0.0252 (13)	−0.0055 (11)	0.0026 (12)	0.0095 (11)
C10	0.0452 (18)	0.0338 (15)	0.0247 (15)	−0.0036 (13)	0.0028 (13)	0.0078 (12)
C11	0.054 (2)	0.0376 (17)	0.0245 (15)	−0.0037 (15)	0.0004 (15)	0.0060 (12)
C12	0.0431 (18)	0.0389 (19)	0.0249 (15)	−0.0089 (15)	−0.0050 (14)	0.0074 (12)
C13	0.0368 (17)	0.0365 (15)	0.0255 (15)	−0.0095 (13)	−0.0036 (12)	0.0108 (13)
C14	0.0335 (16)	0.0305 (13)	0.0234 (13)	−0.0082 (11)	−0.0028 (12)	0.0100 (11)
O6	0.0314 (11)	0.0370 (10)	0.0260 (10)	−0.0012 (8)	−0.0001 (8)	0.0060 (8)
O7	0.0480 (14)	0.0542 (15)	0.0490 (14)	0.0048 (12)	0.0149 (12)	0.0253 (12)
O8	0.0453 (13)	0.0394 (11)	0.0360 (11)	−0.0052 (10)	0.0067 (10)	0.0172 (9)
C15	0.0537 (19)	0.0391 (16)	0.0358 (16)	0.0008 (15)	0.0160 (14)	0.0133 (13)
C16	0.056 (2)	0.0463 (17)	0.0471 (17)	−0.0025 (15)	0.0187 (15)	0.0193 (14)
C17	0.064 (2)	0.062 (2)	0.062 (2)	−0.0036 (18)	0.0241 (19)	0.0258 (18)
C18	0.080 (3)	0.069 (2)	0.076 (3)	−0.012 (2)	0.032 (2)	0.031 (2)
C19	0.090 (3)	0.055 (2)	0.076 (2)	−0.002 (2)	0.036 (2)	0.0341 (19)
C20	0.075 (2)	0.0500 (19)	0.067 (2)	0.0059 (18)	0.0235 (19)	0.0303 (17)
Cl1	0.0912 (11)	0.0753 (9)	0.1192 (12)	0.0196 (7)	0.0257 (9)	0.0640 (10)
C21	0.058 (2)	0.0462 (17)	0.0495 (18)	−0.0017 (16)	0.0162 (16)	0.0212 (15)
Mn1B	0.035 (3)	0.030 (3)	0.026 (3)	0.005 (2)	0.004 (2)	0.008 (2)
O1B	0.032 (5)	0.035 (5)	0.028 (5)	−0.003 (5)	−0.004 (5)	0.005 (5)
N1B	0.031 (5)	0.032 (5)	0.024 (4)	0.000 (4)	−0.002 (4)	0.007 (4)
O2B	0.030 (6)	0.038 (6)	0.027 (6)	0.003 (5)	−0.004 (5)	0.006 (5)
C1B	0.034 (4)	0.032 (4)	0.024 (4)	−0.002 (4)	−0.001 (4)	0.006 (4)
C2B	0.032 (4)	0.032 (4)	0.022 (4)	−0.004 (4)	−0.001 (4)	0.008 (4)
C3B	0.036 (5)	0.034 (4)	0.023 (5)	−0.005 (4)	−0.002 (4)	0.008 (4)
C4B	0.041 (5)	0.034 (5)	0.023 (5)	−0.002 (5)	−0.001 (5)	0.009 (5)
C5B	0.045 (5)	0.037 (5)	0.025 (5)	−0.004 (5)	−0.002 (5)	0.007 (5)
C6B	0.041 (5)	0.035 (5)	0.024 (5)	−0.004 (5)	0.002 (5)	0.007 (5)
C7B	0.034 (4)	0.029 (4)	0.024 (4)	−0.002 (4)	0.002 (4)	0.008 (4)
O3B	0.038 (4)	0.035 (4)	0.030 (4)	0.000 (4)	0.002 (4)	0.006 (4)
Mn2B	0.033 (2)	0.034 (2)	0.030 (2)	0.005 (2)	0.004 (2)	0.006 (2)
O4B	0.030 (4)	0.032 (4)	0.027 (4)	0.007 (4)	0.003 (4)	0.002 (4)
N2B	0.029 (4)	0.032 (4)	0.025 (4)	0.002 (4)	0.007 (4)	0.005 (4)
O5B	0.036 (5)	0.032 (5)	0.025 (4)	0.005 (4)	0.009 (4)	−0.008 (4)
C8B	0.030 (4)	0.031 (4)	0.029 (4)	0.000 (4)	0.007 (4)	0.006 (4)
C9B	0.032 (4)	0.034 (4)	0.035 (4)	0.001 (4)	0.009 (4)	0.006 (4)
C10B	0.035 (5)	0.039 (5)	0.046 (5)	0.003 (5)	0.011 (5)	−0.001 (4)
C11B	0.037 (5)	0.041 (5)	0.054 (5)	0.005 (5)	0.009 (5)	−0.003 (5)
C12B	0.037 (5)	0.041 (5)	0.052 (5)	0.005 (5)	0.011 (5)	0.002 (5)
C13B	0.034 (5)	0.037 (5)	0.043 (5)	0.003 (5)	0.010 (5)	0.008 (5)
C14B	0.033 (4)	0.034 (4)	0.035 (4)	0.000 (4)	0.010 (4)	0.010 (4)
O6B	0.036 (5)	0.036 (5)	0.033 (5)	0.002 (5)	0.005 (4)	0.009 (4)
O7B	0.055 (6)	0.048 (6)	0.047 (6)	0.000 (6)	0.012 (6)	0.021 (6)
O8B	0.053 (6)	0.042 (6)	0.044 (6)	0.001 (6)	0.012 (6)	0.018 (5)
C15B	0.053 (4)	0.046 (4)	0.044 (4)	−0.001 (4)	0.016 (4)	0.021 (4)
C16B	0.059 (4)	0.049 (4)	0.051 (4)	−0.001 (4)	0.020 (4)	0.022 (4)
C17B	0.063 (5)	0.055 (5)	0.057 (5)	−0.005 (5)	0.029 (5)	0.028 (5)
C18B	0.072 (5)	0.058 (5)	0.065 (5)	−0.007 (5)	0.035 (5)	0.032 (5)
C19B	0.079 (5)	0.057 (5)	0.071 (5)	−0.003 (5)	0.032 (5)	0.034 (5)
C20B	0.079 (4)	0.059 (4)	0.081 (4)	0.004 (4)	0.026 (4)	0.040 (4)
Cl1B	0.0912 (11)	0.0753 (9)	0.1192 (12)	0.0196 (7)	0.0257 (9)	0.0640 (10)
C21B	0.065 (5)	0.050 (5)	0.058 (5)	0.001 (5)	0.021 (5)	0.026 (5)
O9	0.0485 (17)	0.051 (2)	0.044 (2)	−0.0092 (17)	0.0126 (18)	0.0199 (15)
C22	0.051 (2)	0.049 (2)	0.046 (2)	−0.0063 (19)	0.0210 (17)	0.0076 (17)
N3	0.053 (2)	0.050 (2)	0.056 (2)	−0.0056 (17)	0.0258 (17)	0.0119 (16)
C23	0.062 (3)	0.063 (2)	0.057 (3)	−0.004 (2)	0.019 (2)	0.024 (2)
C24	0.071 (3)	0.069 (3)	0.083 (3)	−0.019 (3)	0.033 (3)	0.006 (3)
O9B	0.050 (5)	0.046 (5)	0.048 (5)	−0.002 (5)	0.015 (5)	0.014 (5)
C22B	0.053 (4)	0.051 (4)	0.051 (4)	−0.005 (4)	0.019 (4)	0.014 (4)
N3B	0.057 (4)	0.057 (4)	0.059 (4)	−0.008 (4)	0.024 (4)	0.013 (4)
C23B	0.061 (6)	0.062 (6)	0.067 (6)	−0.010 (6)	0.025 (6)	0.010 (6)
C24B	0.060 (5)	0.058 (5)	0.060 (5)	−0.005 (5)	0.021 (5)	0.015 (5)
O9C	0.051 (5)	0.044 (5)	0.046 (5)	−0.001 (5)	0.015 (5)	0.018 (5)
C22C	0.054 (4)	0.051 (4)	0.053 (4)	−0.005 (4)	0.020 (4)	0.015 (4)
N3C	0.057 (4)	0.055 (4)	0.058 (4)	−0.007 (4)	0.025 (4)	0.015 (4)
C23C	0.063 (6)	0.059 (6)	0.061 (6)	0.000 (6)	0.023 (6)	0.020 (6)
C24C	0.060 (4)	0.062 (4)	0.063 (4)	−0.007 (4)	0.022 (4)	0.013 (4)
O10	0.052 (3)	0.047 (4)	0.045 (4)	−0.013 (3)	0.008 (3)	0.017 (3)
C25	0.067 (4)	0.047 (3)	0.041 (3)	−0.011 (3)	0.025 (3)	0.010 (2)
N4	0.082 (4)	0.049 (2)	0.050 (3)	−0.012 (3)	0.035 (3)	0.012 (2)
C26	0.075 (4)	0.057 (4)	0.058 (5)	−0.011 (3)	0.034 (4)	0.011 (4)
C27	0.111 (5)	0.072 (4)	0.053 (3)	−0.022 (4)	0.036 (4)	0.012 (3)
O10B	0.063 (5)	0.049 (5)	0.042 (5)	−0.012 (5)	0.019 (5)	0.010 (5)
C25B	0.068 (4)	0.049 (4)	0.043 (4)	−0.012 (4)	0.022 (4)	0.010 (4)
N4B	0.082 (4)	0.055 (4)	0.048 (4)	−0.016 (4)	0.032 (4)	0.009 (4)
C26B	0.080 (6)	0.057 (5)	0.049 (5)	−0.015 (5)	0.034 (5)	0.009 (5)
C27B	0.090 (6)	0.058 (5)	0.048 (5)	−0.016 (5)	0.034 (5)	0.010 (5)
O10C	0.050 (3)	0.044 (4)	0.036 (3)	−0.008 (3)	0.015 (3)	0.014 (3)
C25C	0.069 (4)	0.049 (3)	0.044 (4)	−0.015 (3)	0.019 (3)	0.009 (3)
N4C	0.080 (4)	0.053 (3)	0.042 (3)	−0.018 (3)	0.029 (3)	0.007 (3)
C26C	0.077 (4)	0.058 (4)	0.041 (4)	−0.019 (4)	0.036 (4)	0.002 (3)
C27C	0.110 (5)	0.069 (4)	0.054 (4)	−0.025 (4)	0.038 (4)	0.003 (3)
O11	0.061 (3)	0.075 (5)	0.073 (4)	−0.030 (3)	0.024 (3)	0.020 (3)
C28	0.083 (4)	0.086 (4)	0.078 (4)	−0.026 (4)	0.033 (3)	0.024 (3)
N5	0.068 (3)	0.075 (4)	0.058 (3)	−0.018 (3)	0.025 (3)	0.025 (3)
C29	0.087 (5)	0.091 (5)	0.081 (5)	−0.015 (4)	0.034 (4)	0.028 (4)
C30	0.098 (5)	0.114 (6)	0.110 (6)	−0.022 (5)	0.025 (5)	0.035 (5)
O11B	0.059 (4)	0.089 (6)	0.060 (4)	−0.041 (4)	0.023 (3)	0.008 (4)
C28B	0.081 (4)	0.083 (4)	0.063 (4)	−0.031 (4)	0.037 (3)	0.014 (3)
N5B	0.085 (4)	0.088 (5)	0.084 (4)	−0.020 (4)	0.029 (3)	0.035 (4)
C29B	0.100 (5)	0.103 (6)	0.114 (6)	−0.006 (5)	0.047 (5)	0.043 (5)
C30B	0.078 (4)	0.086 (5)	0.104 (5)	0.011 (4)	0.046 (4)	0.042 (4)

Geometric parameters (Å, º)

Na1—O11B	2.272 (12)	C13B—C14B	1.409 (19)
Na1—O7	2.347 (3)	C13B—H13B	0.9500
Na1—O11	2.357 (12)	C14B—O6B	1.351 (18)
Na1—O7B	2.38 (3)	O7B—C15B	1.241 (19)
Na1—O4B	2.430 (19)	O8B—C15B	1.307 (19)
Na1—O1	2.431 (2)	C15B—C16B	1.525 (18)
Na1—O1B^i	2.46 (2)	C16B—C21B	1.381 (18)
Na1—O4^i	2.465 (2)	C16B—C17B	1.392 (19)
Na1—O4	2.498 (2)	C17B—C18B	1.395 (19)
Na1—O1B	2.51 (2)	C17B—H17B	0.9500
Na1—O10B^i	2.57 (3)	C18B—C19B	1.38 (2)
Na1—O1^i	2.585 (2)	C18B—H18B	0.9500
Mn1—O6^i	1.852 (2)	C19B—C20B	1.367 (19)
Mn1—O1	1.873 (2)	C19B—H19B	0.9500
Mn1—O2	1.960 (2)	C20B—C21B	1.392 (19)
Mn1—N2^i	1.974 (3)	C20B—Cl1B	1.760 (18)
Mn1—O8	2.063 (2)	C21B—H21B	0.9500
O1—N1	1.389 (3)	O9—C22	1.211 (6)
N1—C1	1.299 (4)	C22—N3	1.329 (6)
N1—Mn2	1.973 (2)	C22—H22	0.9500
O2—C1	1.306 (3)	N3—C24	1.437 (7)
C1—C2	1.465 (4)	N3—C23	1.453 (8)
C2—C3	1.400 (5)	C23—H23A	0.9800
C2—C7	1.414 (4)	C23—H23B	0.9800
C3—C4	1.370 (5)	C23—H23C	0.9800
C3—H3	0.9500	C24—H24A	0.9800
C4—C5	1.383 (5)	C24—H24B	0.9800
C4—H4	0.9500	C24—H24C	0.9800
C5—C6	1.384 (5)	O9B—C22B	1.20 (2)
C5—H5	0.9500	C22B—N3B	1.34 (2)
C6—C7	1.392 (5)	C22B—H22B	0.9500
C6—H6	0.9500	N3B—C24B	1.43 (2)
C7—O3	1.328 (4)	N3B—C23B	1.48 (2)
O3—Mn2	1.859 (2)	C23B—H23D	0.9800
Mn2—O4	1.879 (2)	C23B—H23E	0.9800
Mn2—O5	1.955 (2)	C23B—H23F	0.9800
Mn2—O9	2.236 (4)	C24B—H24D	0.9800
Mn2—O10	2.261 (15)	C24B—H24E	0.9800
O4—N2	1.394 (3)	C24B—H24F	0.9800
N2—C8	1.305 (4)	O9C—C22C	1.208 (18)
O5—C8	1.311 (3)	C22C—N3C	1.348 (17)
C8—C9	1.467 (4)	C22C—H22C	0.9500
C9—C14	1.401 (4)	N3C—C24C	1.419 (19)
C9—C10	1.406 (4)	N3C—C23C	1.49 (2)
C10—C11	1.378 (5)	C23C—H23G	0.9800
C10—H10	0.9500	C23C—H23H	0.9800
C11—C12	1.392 (5)	C23C—H23I	0.9800
C11—H11	0.9500	C24C—H24G	0.9800
C12—C13	1.385 (5)	C24C—H24H	0.9800
C12—H12	0.9500	C24C—H24I	0.9800
C13—C14	1.405 (4)	O10—C25	1.196 (10)
C13—H13	0.9500	C25—N4	1.301 (9)
C14—O6	1.339 (4)	C25—H25	0.9500
O7—C15	1.232 (4)	N4—C26	1.417 (11)
O8—C15	1.274 (4)	N4—C27	1.472 (9)
C15—C16	1.518 (4)	C26—H26A	0.9800
C16—C21	1.380 (5)	C26—H26B	0.9800
C16—C17	1.394 (6)	C26—H26C	0.9800
C17—C18	1.389 (6)	C27—H27A	0.9800
C17—H17	0.9500	C27—H27B	0.9800
C18—C19	1.376 (7)	C27—H27C	0.9800
C18—H18	0.9500	O10B—C25B	1.197 (18)
C19—C20	1.367 (6)	C25B—N4B	1.305 (17)
C19—H19	0.9500	C25B—H25B	0.9500
C20—C21	1.390 (5)	N4B—C26B	1.426 (18)
C20—Cl1	1.739 (4)	N4B—C27B	1.461 (17)
C21—H21	0.9500	C26B—H26D	0.9800
Mn1B—O6B^i	1.85 (3)	C26B—H26E	0.9800
Mn1B—O1B	1.852 (15)	C26B—H26F	0.9800
Mn1B—O2B	1.988 (16)	C27B—H27D	0.9800
Mn1B—N2B^i	2.04 (2)	C27B—H27E	0.9800
Mn1B—O8B^i	2.13 (3)	C27B—H27F	0.9800
O1B—N1B	1.378 (18)	O10C—C25C	1.214 (12)
N1B—C1B	1.290 (18)	C25C—N4C	1.324 (10)
N1B—Mn2B	1.981 (15)	C25C—H25C	0.9500
O2B—C1B	1.299 (17)	N4C—C26C	1.422 (11)
C1B—C2B	1.472 (17)	N4C—C27C	1.456 (10)
C2B—C3B	1.394 (19)	C26C—H26G	0.9800
C2B—C7B	1.395 (18)	C26C—H26H	0.9800
C3B—C4B	1.35 (2)	C26C—H26I	0.9800
C3B—H3B	0.9500	C27C—H27G	0.9800
C4B—C5B	1.37 (2)	C27C—H27H	0.9800
C4B—H4B	0.9500	C27C—H27I	0.9800
C5B—C6B	1.38 (2)	O11—C28	1.230 (14)
C5B—H5B	0.9500	C28—N5	1.359 (10)
C6B—C7B	1.393 (19)	C28—H28	0.9500
C6B—H6B	0.9500	N5—C30	1.335 (11)
C7B—O3B	1.342 (18)	N5—C29	1.347 (11)
O3B—Mn2B	1.867 (15)	C29—H29A	0.9800
Mn2B—O4B	1.860 (15)	C29—H29B	0.9800
Mn2B—O5B	1.971 (15)	C29—H29C	0.9800
Mn2B—O9B	2.233 (18)	C30—H30A	0.9800
Mn2B—O10B	2.35 (3)	C30—H30B	0.9800
O4B—N2B	1.388 (18)	C30—H30C	0.9800
N2B—C8B	1.291 (18)	O11B—C28B	1.229 (13)
O5B—C8B	1.314 (18)	C28B—N5B	1.427 (12)
C8B—C9B	1.470 (17)	C28B—H28B	0.9500
C9B—C14B	1.388 (18)	N5B—C30B	1.234 (11)
C9B—C10B	1.402 (19)	N5B—C29B	1.362 (12)
C10B—C11B	1.36 (2)	C29B—H29D	0.9800
C10B—H10B	0.9500	C29B—H29E	0.9800
C11B—C12B	1.39 (2)	C29B—H29F	0.9800
C11B—H11B	0.9500	C30B—H30D	0.9800
C12B—C13B	1.38 (2)	C30B—H30E	0.9800
C12B—H12B	0.9500	C30B—H30F	0.9800
O7—Na1—O11	98.5 (3)	Na1—O4B—Na1^i	83.3 (5)
O11B—Na1—O7B	103.5 (8)	C8B—N2B—O4B	113.9 (17)
O11B—Na1—O4B	104.1 (7)	C8B—O5B—Mn2B	106.1 (12)
O7B—Na1—O4B	95.0 (10)	N2B—C8B—O5B	122.5 (17)
O7—Na1—O1	84.47 (9)	N2B—C8B—C9B	116.9 (17)
O11—Na1—O1	143.6 (5)	O5B—C8B—C9B	120.3 (17)
O7—Na1—O1B^i	82.6 (5)	C14B—C9B—C10B	120.7 (19)
O11—Na1—O1B^i	169.1 (6)	C14B—C9B—C8B	126 (2)
O1—Na1—O1B^i	25.5 (4)	C10B—C9B—C8B	113 (2)
O7—Na1—O4^i	100.06 (9)	C11B—C10B—C9B	120 (2)
O11—Na1—O4^i	148.2 (4)	C11B—C10B—H10B	120.0
O1—Na1—O4^i	64.14 (7)	C9B—C10B—H10B	120.0
O7—Na1—O4	134.56 (10)	C10B—C11B—C12B	119 (2)
O11—Na1—O4	90.7 (4)	C10B—C11B—H11B	120.5
O1—Na1—O4	63.73 (7)	C12B—C11B—H11B	120.5
O4^i—Na1—O4	94.37 (7)	C13B—C12B—C11B	121 (2)
O11B—Na1—O1B	73.7 (6)	C13B—C12B—H12B	119.6
O7B—Na1—O1B	157.2 (10)	C11B—C12B—H12B	119.6
O4B—Na1—O1B	64.6 (6)	C12B—C13B—C14B	120 (2)
O1B^i—Na1—O1B	94.6 (5)	C12B—C13B—H13B	120.1
O7—Na1—O10B^i	68.1 (8)	C14B—C13B—H13B	120.1
O11—Na1—O10B^i	104.5 (9)	O6B—C14B—C9B	125 (2)
O1—Na1—O10B^i	110.1 (8)	O6B—C14B—C13B	117 (2)
O4^i—Na1—O10B^i	60.0 (7)	C9B—C14B—C13B	118.1 (19)
O4—Na1—O10B^i	151.2 (7)	C15B—O7B—Na1	133 (2)
O7—Na1—O1^i	159.24 (10)	O7B—C15B—O8B	116 (3)
O11—Na1—O1^i	93.7 (3)	O7B—C15B—C16B	118 (2)
O1—Na1—O1^i	95.56 (7)	O8B—C15B—C16B	112 (2)
O4^i—Na1—O1^i	61.99 (7)	C21B—C16B—C17B	117.9 (19)
O4—Na1—O1^i	61.49 (7)	C21B—C16B—C15B	115 (2)
O6^i—Mn1—O1	166.65 (9)	C17B—C16B—C15B	127 (2)
O6^i—Mn1—O2	97.56 (9)	C16B—C17B—C18B	122 (2)
O1—Mn1—O2	81.08 (8)	C16B—C17B—H17B	119.2
O6^i—Mn1—N2^i	88.87 (10)	C18B—C17B—H17B	119.2
O1—Mn1—N2^i	87.74 (10)	C19B—C18B—C17B	119 (2)
O2—Mn1—N2^i	157.65 (14)	C19B—C18B—H18B	120.6
O6^i—Mn1—O8	93.89 (9)	C17B—C18B—H18B	120.6
O1—Mn1—O8	99.46 (9)	C20B—C19B—C18B	120 (2)
O2—Mn1—O8	95.44 (9)	C20B—C19B—H19B	119.8
N2^i—Mn1—O8	105.50 (15)	C18B—C19B—H19B	119.8
O6^i—Mn1—Na1	146.74 (7)	C19B—C20B—C21B	120 (2)
O1—Mn1—Na1	38.59 (7)	C19B—C20B—Cl1B	126 (2)
O2—Mn1—Na1	115.38 (6)	C21B—C20B—Cl1B	114.1 (19)
N2^i—Mn1—Na1	62.51 (10)	C16B—C21B—C20B	121 (2)
O8—Mn1—Na1	79.18 (7)	C16B—C21B—H21B	119.6
N1—O1—Mn1	114.10 (16)	C20B—C21B—H21B	119.6
N1—O1—Na1	122.13 (17)	C22—O9—Mn2	132.4 (3)
Mn1—O1—Na1	112.69 (9)	O9—C22—N3	125.0 (5)
N1—O1—Na1^i	104.77 (17)	O9—C22—H22	117.5
Mn1—O1—Na1^i	114.52 (10)	N3—C22—H22	117.5
Na1—O1—Na1^i	84.44 (7)	C22—N3—C24	122.8 (6)
C1—N1—O1	113.2 (2)	C22—N3—C23	119.9 (6)
C1—N1—Mn2	130.7 (2)	C24—N3—C23	117.3 (5)
O1—N1—Mn2	115.42 (18)	N3—C23—H23A	109.5
C1—O2—Mn1	111.39 (18)	N3—C23—H23B	109.5
N1—C1—O2	119.4 (3)	H23A—C23—H23B	109.5
N1—C1—C2	120.4 (3)	N3—C23—H23C	109.5
O2—C1—C2	120.2 (3)	H23A—C23—H23C	109.5
C3—C2—C7	119.0 (3)	H23B—C23—H23C	109.5
C3—C2—C1	117.8 (3)	N3—C24—H24A	109.5
C7—C2—C1	123.1 (3)	N3—C24—H24B	109.5
C4—C3—C2	122.1 (3)	H24A—C24—H24B	109.5
C4—C3—H3	118.9	N3—C24—H24C	109.5
C2—C3—H3	118.9	H24A—C24—H24C	109.5
C3—C4—C5	118.8 (3)	H24B—C24—H24C	109.5
C3—C4—H4	120.6	C22B—O9B—Mn2B	126 (2)
C5—C4—H4	120.6	O9B—C22B—N3B	127 (3)
C4—C5—C6	120.5 (3)	O9B—C22B—H22B	116.5
C4—C5—H5	119.7	N3B—C22B—H22B	116.5
C6—C5—H5	119.7	C22B—N3B—C24B	123 (4)
C5—C6—C7	121.5 (3)	C22B—N3B—C23B	118 (3)
C5—C6—H6	119.2	C24B—N3B—C23B	115 (3)
C7—C6—H6	119.2	N3B—C23B—H23D	109.5
O3—C7—C6	117.7 (3)	N3B—C23B—H23E	109.5
O3—C7—C2	124.3 (3)	H23D—C23B—H23E	109.5
C6—C7—C2	118.0 (3)	N3B—C23B—H23F	109.5
C7—O3—Mn2	130.2 (2)	H23D—C23B—H23F	109.5
O3—Mn2—O4	177.31 (10)	H23E—C23B—H23F	109.5
O3—Mn2—O5	99.21 (9)	N3B—C24B—H24D	109.5
O4—Mn2—O5	81.99 (8)	N3B—C24B—H24E	109.5
O3—Mn2—N1	90.03 (10)	H24D—C24B—H24E	109.5
O4—Mn2—N1	88.64 (9)	N3B—C24B—H24F	109.5
O5—Mn2—N1	170.20 (10)	H24D—C24B—H24F	109.5
O3—Mn2—O9	94.22 (15)	H24E—C24B—H24F	109.5
O4—Mn2—O9	88.08 (15)	O9C—C22C—N3C	127 (2)
O5—Mn2—O9	94.23 (13)	O9C—C22C—H22C	116.6
N1—Mn2—O9	88.30 (14)	N3C—C22C—H22C	116.6
O3—Mn2—O10	90.2 (4)	C22C—N3C—C24C	127 (2)
O4—Mn2—O10	87.3 (4)	C22C—N3C—C23C	118 (2)
O5—Mn2—O10	90.4 (4)	C24C—N3C—C23C	114.3 (19)
N1—Mn2—O10	86.3 (4)	N3C—C23C—H23G	109.5
O9—Mn2—O10	173.0 (4)	N3C—C23C—H23H	109.5
O3—Mn2—Na1^i	135.89 (7)	H23G—C23C—H23H	109.5
O4—Mn2—Na1^i	41.44 (7)	N3C—C23C—H23I	109.5
O5—Mn2—Na1^i	105.92 (6)	H23G—C23C—H23I	109.5
N1—Mn2—Na1^i	64.73 (8)	H23H—C23C—H23I	109.5
O9—Mn2—Na1^i	118.86 (11)	N3C—C24C—H24G	109.5
O10—Mn2—Na1^i	54.6 (4)	N3C—C24C—H24H	109.5
N2—O4—Mn2	113.37 (16)	H24G—C24C—H24H	109.5
N2—O4—Na1^i	109.1 (2)	N3C—C24C—H24I	109.5
Mn2—O4—Na1^i	108.25 (10)	H24G—C24C—H24I	109.5
N2—O4—Na1	117.9 (2)	H24H—C24C—H24I	109.5
Mn2—O4—Na1	118.03 (9)	C25—O10—Mn2	129.0 (12)
Na1^i—O4—Na1	85.62 (7)	C25—O10—Na1^i	118.5 (11)
C8—N2—O4	113.7 (2)	Mn2—O10—Na1^i	85.8 (4)
C8—N2—Mn1^i	129.8 (2)	O10—C25—N4	128.2 (11)
O4—N2—Mn1^i	116.43 (18)	O10—C25—H25	115.9
C8—O5—Mn2	111.17 (17)	N4—C25—H25	115.9
N2—C8—O5	119.5 (2)	C25—N4—C26	124.1 (8)
N2—C8—C9	120.0 (3)	C25—N4—C27	122.8 (8)
O5—C8—C9	120.4 (2)	C26—N4—C27	112.4 (8)
C14—C9—C10	119.4 (3)	N4—C26—H26A	109.5
C14—C9—C8	122.6 (3)	N4—C26—H26B	109.5
C10—C9—C8	118.0 (3)	H26A—C26—H26B	109.5
C11—C10—C9	121.4 (3)	N4—C26—H26C	109.5
C11—C10—H10	119.3	H26A—C26—H26C	109.5
C9—C10—H10	119.3	H26B—C26—H26C	109.5
C10—C11—C12	119.1 (3)	N4—C27—H27A	109.5
C10—C11—H11	120.5	N4—C27—H27B	109.5
C12—C11—H11	120.5	H27A—C27—H27B	109.5
C13—C12—C11	120.7 (3)	N4—C27—H27C	109.5
C13—C12—H12	119.6	H27A—C27—H27C	109.5
C11—C12—H12	119.6	H27B—C27—H27C	109.5
C12—C13—C14	120.6 (3)	C25B—O10B—Mn2B	122 (3)
C12—C13—H13	119.7	O10B—C25B—N4B	128 (3)
C14—C13—H13	119.7	O10B—C25B—H25B	115.8
O6—C14—C9	124.0 (3)	N4B—C25B—H25B	115.8
O6—C14—C13	117.1 (3)	C25B—N4B—C26B	125 (2)
C9—C14—C13	118.9 (3)	C25B—N4B—C27B	122 (2)
C14—O6—Mn1^i	127.7 (2)	C26B—N4B—C27B	113 (2)
C15—O7—Na1	136.2 (2)	N4B—C26B—H26D	109.5
C15—O8—Mn1	128.5 (2)	N4B—C26B—H26E	109.5
O7—C15—O8	126.6 (3)	H26D—C26B—H26E	109.5
O7—C15—C16	118.6 (3)	N4B—C26B—H26F	109.5
O8—C15—C16	114.8 (3)	H26D—C26B—H26F	109.5
C21—C16—C17	119.2 (3)	H26E—C26B—H26F	109.5
C21—C16—C15	120.3 (3)	N4B—C27B—H27D	109.5
C17—C16—C15	120.4 (4)	N4B—C27B—H27E	109.5
C18—C17—C16	120.0 (4)	H27D—C27B—H27E	109.5
C18—C17—H17	120.0	N4B—C27B—H27F	109.5
C16—C17—H17	120.0	H27D—C27B—H27F	109.5
C19—C18—C17	120.6 (4)	H27E—C27B—H27F	109.5
C19—C18—H18	119.7	O10C—C25C—N4C	123.6 (13)
C17—C18—H18	119.7	O10C—C25C—H25C	118.2
C20—C19—C18	119.1 (4)	N4C—C25C—H25C	118.2
C20—C19—H19	120.5	C25C—N4C—C26C	119.4 (9)
C18—C19—H19	120.5	C25C—N4C—C27C	122.6 (9)
C19—C20—C21	121.5 (4)	C26C—N4C—C27C	118.0 (9)
C19—C20—Cl1	118.8 (3)	N4C—C26C—H26G	109.5
C21—C20—Cl1	119.6 (3)	N4C—C26C—H26H	109.5
C16—C21—C20	119.7 (4)	H26G—C26C—H26H	109.5
C16—C21—H21	120.2	N4C—C26C—H26I	109.5
C20—C21—H21	120.2	H26G—C26C—H26I	109.5
O6B^i—Mn1B—O1B	157.3 (13)	H26H—C26C—H26I	109.5
O6B^i—Mn1B—O2B	97.0 (9)	N4C—C27C—H27G	109.5
O1B—Mn1B—O2B	82.3 (7)	N4C—C27C—H27H	109.5
O6B^i—Mn1B—Na1	123.3 (8)	H27G—C27C—H27H	109.5
O1B—Mn1B—Na1	37.8 (7)	N4C—C27C—H27I	109.5
O2B—Mn1B—Na1	106.4 (6)	H27G—C27C—H27I	109.5
N2B^i—Mn1B—Na1	62.9 (11)	H27H—C27C—H27I	109.5
O8B^i—Mn1B—Na1	133.0 (8)	C28—O11—Na1	131.9 (9)
Na1^i—Mn1B—Na1	54.83 (9)	O11—C28—N5	124.1 (14)
N1B—O1B—Mn1B	114.0 (12)	O11—C28—H28	117.9
N1B—O1B—Na1	116 (3)	N5—C28—H28	117.9
Mn1B—O1B—Na1	115.3 (10)	C30—N5—C29	96.8 (8)
Na1^i—O1B—Na1	85.4 (5)	C30—N5—C28	141.0 (10)
C1B—N1B—O1B	112.7 (14)	C29—N5—C28	121.7 (9)
C1B—N1B—Mn2B	129.9 (15)	N5—C29—H29A	109.5
O1B—N1B—Mn2B	117.2 (12)	C30—C29—H29A	68.1
C1B—O2B—Mn1B	107.6 (13)	N5—C29—H29B	109.5
N1B—C1B—O2B	122.6 (16)	C30—C29—H29B	124.3
N1B—C1B—C2B	120.6 (17)	H29A—C29—H29B	109.5
O2B—C1B—C2B	116.7 (16)	N5—C29—H29C	109.5
C3B—C2B—C7B	119.3 (18)	C30—C29—H29C	124.1
C3B—C2B—C1B	116 (2)	H29A—C29—H29C	109.5
C7B—C2B—C1B	124 (2)	H29B—C29—H29C	109.5
C4B—C3B—C2B	120 (2)	N5—C30—H30A	109.5
C4B—C3B—H3B	119.9	C29—C30—H30A	67.7
C2B—C3B—H3B	119.9	N5—C30—H30B	109.5
C3B—C4B—C5B	121 (2)	C29—C30—H30B	122.9
C3B—C4B—H4B	119.7	H30A—C30—H30B	109.5
C5B—C4B—H4B	119.7	N5—C30—H30C	109.5
C4B—C5B—C6B	120 (2)	C29—C30—H30C	125.5
C4B—C5B—H5B	119.9	H30A—C30—H30C	109.5
C6B—C5B—H5B	119.9	H30B—C30—H30C	109.5
C5B—C6B—C7B	119 (2)	C28B—O11B—Na1	148.6 (14)
C5B—C6B—H6B	120.4	O11B—C28B—N5B	112.8 (13)
C7B—C6B—H6B	120.4	O11B—C28B—H28B	123.6
O3B—C7B—C6B	119 (2)	N5B—C28B—H28B	123.6
O3B—C7B—C2B	122 (2)	C30B—N5B—C29B	96.1 (9)
C6B—C7B—C2B	119.1 (19)	C30B—N5B—C28B	137.8 (11)
C7B—O3B—Mn2B	130.8 (17)	C29B—N5B—C28B	126.2 (10)
O4B—Mn2B—O3B	175.4 (11)	N5B—C29B—H29D	109.5
O4B—Mn2B—O5B	84.3 (7)	C30B—C29B—H29D	89.2
O3B—Mn2B—O5B	97.7 (8)	N5B—C29B—H29E	109.5
O4B—Mn2B—N1B	88.4 (8)	C30B—C29B—H29E	86.1
O3B—Mn2B—N1B	89.1 (9)	H29D—C29B—H29E	109.5
O5B—Mn2B—N1B	170.3 (15)	N5B—C29B—H29F	109.5
O4B—Mn2B—O9B	92.2 (11)	C30B—C29B—H29F	148.8
O3B—Mn2B—O9B	91.9 (11)	H29D—C29B—H29F	109.5
O5B—Mn2B—O9B	89.5 (12)	H29E—C29B—H29F	109.5
N1B—Mn2B—O9B	97 (2)	N5B—C30B—H30D	109.5
O4B—Mn2B—O10B	80.9 (12)	C29B—C30B—H30D	65.3
O3B—Mn2B—O10B	95.2 (12)	N5B—C30B—H30E	109.5
O5B—Mn2B—O10B	84.4 (13)	C29B—C30B—H30E	119.3
N1B—Mn2B—O10B	88 (2)	H30D—C30B—H30E	109.5
O9B—Mn2B—O10B	171.2 (12)	N5B—C30B—H30F	109.5
N2B—O4B—Mn2B	111.7 (13)	C29B—C30B—H30F	129.9
N2B—O4B—Na1	121.3 (16)	H30D—C30B—H30F	109.5
Mn2B—O4B—Na1	122.1 (9)	H30E—C30B—H30F	109.5
O6^i—Mn1—O1—N1	−93.3 (4)	Mn1B—O1B—N1B—C1B	8 (7)
O2—Mn1—O1—N1	−8.2 (2)	Na1^i—O1B—N1B—C1B	136 (5)
N2^i—Mn1—O1—N1	−168.8 (2)	Na1—O1B—N1B—C1B	−130 (4)
O8—Mn1—O1—N1	85.9 (2)	Mn1B—O1B—N1B—Mn2B	−176 (3)
Na1—Mn1—O1—N1	144.9 (2)	Na1^i—O1B—N1B—Mn2B	−48 (5)
O6^i—Mn1—O1—Na1	121.7 (4)	Na1—O1B—N1B—Mn2B	47 (5)
O2—Mn1—O1—Na1	−153.16 (11)	O1B—N1B—C1B—O2B	−2 (8)
N2^i—Mn1—O1—Na1	46.26 (16)	Mn2B—N1B—C1B—O2B	−178 (4)
O8—Mn1—O1—Na1	−59.08 (11)	O1B—N1B—C1B—C2B	−178 (4)
O6^i—Mn1—O1—Na1^i	27.4 (4)	Mn2B—N1B—C1B—C2B	6 (9)
O2—Mn1—O1—Na1^i	112.53 (11)	Mn1B—O2B—C1B—N1B	−4 (6)
N2^i—Mn1—O1—Na1^i	−48.05 (16)	Mn1B—O2B—C1B—C2B	172 (3)
O8—Mn1—O1—Na1^i	−153.39 (10)	N1B—C1B—C2B—C3B	177 (5)
Na1—Mn1—O1—Na1^i	−94.32 (11)	O2B—C1B—C2B—C3B	1 (6)
Mn1—O1—N1—C1	8.2 (3)	N1B—C1B—C2B—C7B	9 (7)
Na1—O1—N1—C1	149.4 (2)	O2B—C1B—C2B—C7B	−168 (4)
Na1^i—O1—N1—C1	−117.9 (2)	C7B—C2B—C3B—C4B	−8 (7)
Mn1—O1—N1—Mn2	179.54 (12)	C1B—C2B—C3B—C4B	−177 (4)
Na1—O1—N1—Mn2	−39.2 (3)	C2B—C3B—C4B—C5B	9 (8)
Na1^i—O1—N1—Mn2	53.5 (2)	C3B—C4B—C5B—C6B	−11 (9)
O1—N1—C1—O2	−2.0 (4)	C4B—C5B—C6B—C7B	12 (9)
Mn2—N1—C1—O2	−171.8 (2)	C5B—C6B—C7B—O3B	173 (5)
O1—N1—C1—C2	178.0 (3)	C5B—C6B—C7B—C2B	−10 (7)
Mn2—N1—C1—C2	8.2 (5)	C3B—C2B—C7B—O3B	−175 (4)
Mn1—O2—C1—N1	−4.7 (3)	C1B—C2B—C7B—O3B	−6 (7)
Mn1—O2—C1—C2	175.3 (2)	C3B—C2B—C7B—C6B	8 (7)
N1—C1—C2—C3	179.8 (3)	C1B—C2B—C7B—C6B	177 (4)
O2—C1—C2—C3	−0.2 (4)	C6B—C7B—O3B—Mn2B	166 (3)
N1—C1—C2—C7	0.3 (5)	C2B—C7B—O3B—Mn2B	−11 (6)
O2—C1—C2—C7	−179.7 (3)	C7B—O3B—Mn2B—O5B	−168 (3)
C7—C2—C3—C4	0.4 (5)	C7B—O3B—Mn2B—N1B	19 (4)
C1—C2—C3—C4	−179.1 (3)	C7B—O3B—Mn2B—O9B	−79 (3)
C2—C3—C4—C5	0.5 (6)	C7B—O3B—Mn2B—O10B	106 (3)
C3—C4—C5—C6	−1.3 (7)	C7B—O3B—Mn2B—Na1^i	72 (4)
C4—C5—C6—C7	1.1 (7)	O5B—Mn2B—O4B—N2B	−6 (3)
C5—C6—C7—O3	179.7 (4)	N1B—Mn2B—O4B—N2B	168 (3)
C5—C6—C7—C2	−0.2 (6)	O9B—Mn2B—O4B—N2B	−95 (3)
C3—C2—C7—O3	179.6 (3)	O10B—Mn2B—O4B—N2B	79 (3)
C1—C2—C7—O3	−0.9 (5)	Na1^i—Mn2B—O4B—N2B	114 (3)
C3—C2—C7—C6	−0.6 (5)	O5B—Mn2B—O4B—Na1	149.3 (15)
C1—C2—C7—C6	178.9 (3)	N1B—Mn2B—O4B—Na1	−37 (2)
C6—C7—O3—Mn2	172.7 (3)	O9B—Mn2B—O4B—Na1	60.0 (14)
C2—C7—O3—Mn2	−7.5 (5)	O10B—Mn2B—O4B—Na1	−125.4 (15)
C7—O3—Mn2—O5	−165.5 (3)	Na1^i—Mn2B—O4B—Na1	−90.4 (10)
C7—O3—Mn2—N1	11.2 (3)	O5B—Mn2B—O4B—Na1^i	−120.3 (11)
C7—O3—Mn2—O9	99.5 (3)	N1B—Mn2B—O4B—Na1^i	53 (2)
C7—O3—Mn2—O10	−75.1 (5)	O9B—Mn2B—O4B—Na1^i	150.4 (10)
C7—O3—Mn2—Na1^i	−41.0 (3)	O10B—Mn2B—O4B—Na1^i	−35.1 (11)
O5—Mn2—O4—N2	4.1 (3)	Mn2B—O4B—N2B—C8B	1 (5)
N1—Mn2—O4—N2	−173.0 (3)	Na1—O4B—N2B—C8B	−155 (3)
O9—Mn2—O4—N2	98.6 (3)	Na1^i—O4B—N2B—C8B	113 (4)
O10—Mn2—O4—N2	−86.7 (4)	Mn2B—O4B—N2B—Mn1B^i	−171.8 (18)
Na1^i—Mn2—O4—N2	−121.2 (3)	Na1—O4B—N2B—Mn1B^i	33 (4)
O5—Mn2—O4—Na1^i	125.30 (10)	Na1^i—O4B—N2B—Mn1B^i	−60 (3)
N1—Mn2—O4—Na1^i	−51.81 (11)	O4B—N2B—C8B—O5B	10 (6)
O9—Mn2—O4—Na1^i	−140.15 (12)	Mn1B^i—N2B—C8B—O5B	180 (3)
O10—Mn2—O4—Na1^i	34.6 (4)	O4B—N2B—C8B—C9B	−177 (4)
O5—Mn2—O4—Na1	−139.85 (12)	Mn1B^i—N2B—C8B—C9B	−6 (7)
N1—Mn2—O4—Na1	43.04 (13)	Mn2B—O5B—C8B—N2B	−14 (5)
O9—Mn2—O4—Na1	−45.30 (14)	Mn2B—O5B—C8B—C9B	173 (3)
O10—Mn2—O4—Na1	129.4 (4)	N2B—C8B—C9B—C14B	9 (7)
Na1^i—Mn2—O4—Na1	94.85 (11)	O5B—C8B—C9B—C14B	−177 (4)
Mn2—O4—N2—C8	−4.4 (4)	N2B—C8B—C9B—C10B	−169 (4)
Na1^i—O4—N2—C8	−125.2 (3)	O5B—C8B—C9B—C10B	5 (6)
Na1—O4—N2—C8	139.5 (3)	C14B—C9B—C10B—C11B	9 (8)
Mn2—O4—N2—Mn1^i	172.36 (18)	C8B—C9B—C10B—C11B	−172 (5)
Na1^i—O4—N2—Mn1^i	51.6 (3)	C9B—C10B—C11B—C12B	−15 (9)
Na1—O4—N2—Mn1^i	−43.7 (4)	C10B—C11B—C12B—C13B	13 (10)
O4—N2—C8—O5	1.8 (5)	C11B—C12B—C13B—C14B	−6 (9)
Mn1^i—N2—C8—O5	−174.4 (3)	C10B—C9B—C14B—O6B	175 (4)
O4—N2—C8—C9	−177.1 (3)	C8B—C9B—C14B—O6B	−3 (8)
Mn1^i—N2—C8—C9	6.6 (6)	C10B—C9B—C14B—C13B	−2 (8)
Mn2—O5—C8—N2	1.5 (4)	C8B—C9B—C14B—C13B	180 (4)
Mn2—O5—C8—C9	−179.5 (2)	C12B—C13B—C14B—O6B	−176 (5)
N2—C8—C9—C14	9.0 (5)	C12B—C13B—C14B—C9B	1 (8)
O5—C8—C9—C14	−170.0 (3)	C9B—C14B—O6B—Mn1B^i	−6 (7)
N2—C8—C9—C10	−172.1 (3)	C13B—C14B—O6B—Mn1B^i	171 (3)
O5—C8—C9—C10	8.9 (4)	Na1—O7B—C15B—O8B	65 (5)
C14—C9—C10—C11	1.0 (5)	Na1—O7B—C15B—C16B	−158 (2)
C8—C9—C10—C11	−177.9 (3)	Mn1B^i—O8B—C15B—O7B	−55 (4)
C9—C10—C11—C12	−0.1 (5)	Mn1B^i—O8B—C15B—C16B	165.6 (15)
C10—C11—C12—C13	−0.1 (6)	O7B—C15B—C16B—C21B	−149 (3)
C11—C12—C13—C14	−0.7 (5)	O8B—C15B—C16B—C21B	−9 (3)
C10—C9—C14—O6	−179.5 (3)	O7B—C15B—C16B—C17B	31 (3)
C8—C9—C14—O6	−0.6 (5)	O8B—C15B—C16B—C17B	170 (3)
C10—C9—C14—C13	−1.7 (4)	C21B—C16B—C17B—C18B	0.0 (4)
C8—C9—C14—C13	177.1 (3)	C15B—C16B—C17B—C18B	−179.9 (3)
C12—C13—C14—O6	179.5 (3)	C16B—C17B—C18B—C19B	0.0 (7)
C12—C13—C14—C9	1.6 (5)	C17B—C18B—C19B—C20B	0.0 (9)
C9—C14—O6—Mn1^i	−24.5 (4)	C18B—C19B—C20B—C21B	0.0 (10)
C13—C14—O6—Mn1^i	157.7 (2)	C18B—C19B—C20B—Cl1B	−179.8 (6)
Na1—O7—C15—O8	−30.3 (6)	C17B—C16B—C21B—C20B	−0.1 (7)
Na1—O7—C15—C16	147.0 (3)	C15B—C16B—C21B—C20B	179.9 (5)
Mn1—O8—C15—O7	10.4 (5)	C19B—C20B—C21B—C16B	0.1 (9)
Mn1—O8—C15—C16	−167.0 (2)	Cl1B—C20B—C21B—C16B	179.8 (5)
O7—C15—C16—C21	−172.1 (4)	Mn2—O9—C22—N3	176.2 (6)
O8—C15—C16—C21	5.5 (5)	O9—C22—N3—C24	177.2 (7)
O7—C15—C16—C17	4.4 (6)	O9—C22—N3—C23	−3.0 (11)
O8—C15—C16—C17	−178.1 (4)	Mn2B—O9B—C22B—N3B	168 (7)
C21—C16—C17—C18	0.0 (6)	O9B—C22B—N3B—C24B	177 (7)
C15—C16—C17—C18	−176.5 (4)	O9B—C22B—N3B—C23B	20 (13)
C16—C17—C18—C19	1.4 (7)	O9C—C22C—N3C—C24C	−6 (6)
C17—C18—C19—C20	−1.9 (7)	O9C—C22C—N3C—C23C	−178 (4)
C18—C19—C20—C21	1.1 (7)	Mn2—O10—C25—N4	−177.7 (9)
C18—C19—C20—Cl1	177.2 (4)	Na1^i—O10—C25—N4	−68.3 (17)
C17—C16—C21—C20	−0.8 (6)	O10—C25—N4—C26	3 (2)
C15—C16—C21—C20	175.7 (4)	O10—C25—N4—C27	172.9 (15)
C19—C20—C21—C16	0.2 (7)	Mn2B—O10B—C25B—N4B	−170 (3)
Cl1—C20—C21—C16	−175.8 (3)	Na1^i—O10B—C25B—N4B	−4 (5)
O6B^i—Mn1B—O1B—N1B	−97 (4)	O10B—C25B—N4B—C26B	0.0 (4)
O2B—Mn1B—O1B—N1B	−8 (4)	O10B—C25B—N4B—C27B	180.0 (4)
N2B^i—Mn1B—O1B—N1B	178 (4)	Na1^i—O10C—C25C—N4C	−40.6 (17)
O8B^i—Mn1B—O1B—N1B	77 (4)	O10C—C25C—N4C—C26C	−0.2 (4)
Na1^i—Mn1B—O1B—N1B	126 (4)	O10C—C25C—N4C—C27C	−179.9 (4)
Na1—Mn1B—O1B—N1B	−138 (4)	Na1—O11—C28—N5	−125.3 (14)
O6B^i—Mn1B—O1B—Na1^i	136 (2)	O11—C28—N5—C30	175.4 (15)
O2B—Mn1B—O1B—Na1^i	−134.1 (13)	O11—C28—N5—C29	5.8 (15)
N2B^i—Mn1B—O1B—Na1^i	52.0 (16)	C28—N5—C29—C30	173.4 (12)
O8B^i—Mn1B—O1B—Na1^i	−49.0 (13)	C28—N5—C30—C29	−171.1 (16)
Na1—Mn1B—O1B—Na1^i	96.1 (11)	Na1—O11B—C28B—N5B	137.6 (17)
O6B^i—Mn1B—O1B—Na1	40 (3)	O11B—C28B—N5B—C30B	−173.2 (14)
O2B—Mn1B—O1B—Na1	129.8 (13)	O11B—C28B—N5B—C29B	8.4 (15)
N2B^i—Mn1B—O1B—Na1	−44.1 (16)	C28B—N5B—C29B—C30B	178.9 (14)
O8B^i—Mn1B—O1B—Na1	−145.1 (12)	C28B—N5B—C30B—C29B	−178.6 (17)
Na1^i—Mn1B—O1B—Na1	−96.1 (10)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C26—H26A···O11^i	0.98	2.65	3.56 (2)	155
C29—H29A···Cl1^ii	0.98	2.78	3.702 (10)	156
C30—H30A···Cl1^ii	0.98	2.79	3.699 (14)	154
C30—H30C···O6	0.98	2.54	3.125 (16)	119

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) x+1, y, z+1.

Tetra-µ-aqua-tris(µ-3-chlorobenzoato)(dimethylformamide)tetrakis(µ₄-N,2-dioxidobenzene-1-carboximidato)pentamanganese(III)sodium(I) dimethylformamide tetraolvate 0.72-hydrate (2)

Crystal data

[Mn5Na(C7H4ClO2)3(C7H4NO3)4(C3H7NO)(H2O)4]·4C3H7NO·0.718H2O	F(000) = 1856
Mr = 1815.30	Dx = 1.569 Mg m^−3
Monoclinic, Pn	Mo Kα radiation, λ = 0.71073 Å
a = 14.1955 (9) Å	Cell parameters from 9812 reflections
b = 16.3349 (11) Å	θ = 2.8–33.2°
c = 16.6144 (10) Å	µ = 1.00 mm^−1
β = 94.235 (2)°	T = 150 K
V = 3842.1 (4) Å^3	Plate, brown
Z = 2	0.45 × 0.23 × 0.09 mm

Data collection

Bruker AXS D8 Quest CMOS diffractometer	27291 independent reflections
Radiation source: fine focus sealed tube X-ray source	24179 reflections with I > 2σ(I)
Triumph curved graphite crystal monochromator	Rint = 0.038
Detector resolution: 10.4167 pixels mm^-1	θmax = 33.3°, θmin = 2.3°
ω and phi scans	h = −21→21
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	k = −24→25
Tmin = 0.636, Tmax = 0.747	l = −25→25
118654 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.034	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.091	w = 1/[σ^2(Fo^2) + (0.0522P)^2 + 0.9214P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.001
27291 reflections	Δρmax = 0.82 e Å^−3
1079 parameters	Δρmin = −0.69 e Å^−3
143 restraints	Absolute structure: Flack x determined using 10010 quotients [(I^+)-(I^-)]/[(I^+)+(I^-)] (Parsons et al., 2013)
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.000 (2)

Special details

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.

Refinement. A partially occupied water molecule (O28) induces disorder for a neighboring DMF molecule (of O27). The two disordered moieties were restrained to have similar geometries, and the carbon, oxygen, and nitrogen atoms of the DMF molecule restrained to have similar Uij components of the ADPs (esd = 0.01 Angstrom squared; SIMU restraint in Shexl). Subject to these conditions the occupancy ratio refined to 0.718 (6) to 0.282 (6).

Water H atom positions were refined and O-H and H···H distances were restrained to 0.84 (2) and 1.36 (2) Angstrom, respectively. The water H atom positions of partially occupied O28 were further restrained based on hydrogen bonding considerations.

All other hydrogen atoms were placed in calculated positions and refined as riding on their carrier atoms with C-H distances of 0.95 Angstrom for sp2 carbon atoms and 0.98 Angstrom for methyl carbon atoms. The Uiso values for hydrogen atoms were set to a multiple of the value of the carrying carbon atom (1.2 times for sp2 hybridized carbon atoms or 1.5 times for methyl carbon atoms).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Mn1	0.94848 (3)	0.74796 (2)	0.12192 (2)	0.01712 (7)
Mn2	0.88182 (3)	0.55381 (2)	0.20529 (2)	0.01784 (7)
Mn3	0.84120 (3)	0.80306 (2)	0.32631 (2)	0.02092 (8)
Mn4	0.79257 (3)	0.92045 (2)	0.07682 (2)	0.01758 (7)
Mn5	0.80131 (3)	0.66570 (2)	−0.04269 (2)	0.01977 (7)
Cl1	1.43537 (7)	0.72511 (8)	0.22049 (9)	0.0627 (3)
Cl2	1.36255 (7)	0.88134 (7)	0.04017 (8)	0.0566 (3)
Cl3	1.37297 (7)	0.65953 (6)	0.00448 (8)	0.0499 (2)
Na1	0.72158 (8)	0.72202 (7)	0.14880 (7)	0.0237 (2)
O1	0.87675 (13)	0.66896 (10)	0.22245 (10)	0.0181 (3)
O2	0.87704 (14)	0.55137 (12)	0.32112 (11)	0.0224 (3)
O3	0.82492 (18)	0.77918 (14)	0.43375 (12)	0.0327 (5)
O4	0.85092 (14)	0.82488 (11)	0.21559 (11)	0.0221 (4)
O5	0.79567 (16)	0.91481 (12)	0.32656 (11)	0.0263 (4)
O6	0.74502 (16)	1.02397 (12)	0.09454 (11)	0.0259 (4)
O7	0.82177 (13)	0.80836 (11)	0.05780 (10)	0.0174 (3)
O8	0.75439 (13)	0.91719 (11)	−0.03804 (11)	0.0197 (3)
O9	0.73472 (17)	0.67929 (12)	−0.14280 (12)	0.0279 (4)
O10	0.85109 (13)	0.65224 (11)	0.06581 (10)	0.0188 (3)
O11	0.80267 (15)	0.54635 (11)	−0.03933 (12)	0.0239 (4)
O12	0.87122 (16)	0.44136 (11)	0.19019 (12)	0.0256 (4)
O13	1.06930 (15)	0.68575 (14)	0.17489 (15)	0.0333 (5)
O14	1.03540 (14)	0.55599 (13)	0.20912 (13)	0.0266 (4)
O15	1.01555 (14)	0.86423 (12)	0.12682 (12)	0.0250 (4)
O16	0.93343 (15)	0.96135 (13)	0.05707 (13)	0.0286 (4)
O17	1.01332 (17)	0.73627 (14)	0.00900 (13)	0.0314 (4)
O18	0.93645 (17)	0.66595 (14)	−0.09162 (13)	0.0304 (4)
O19	0.70789 (16)	0.57678 (14)	0.19746 (13)	0.0282 (4)
H19A	0.686 (3)	0.571 (3)	0.2404 (19)	0.042*
H19B	0.672 (3)	0.551 (3)	0.165 (2)	0.042*
O20	0.68174 (15)	0.76328 (14)	0.28274 (13)	0.0281 (4)
H20A	0.665 (3)	0.725 (2)	0.310 (3)	0.042*
H20B	0.645 (3)	0.804 (2)	0.289 (3)	0.042*
O21	0.63857 (15)	0.85442 (15)	0.10221 (13)	0.0299 (4)
H21A	0.602 (3)	0.850 (3)	0.061 (2)	0.045*
H21B	0.599 (3)	0.882 (3)	0.127 (3)	0.045*
O22	0.65301 (15)	0.66842 (13)	0.02323 (14)	0.0281 (4)
H22A	0.615 (3)	0.699 (3)	−0.004 (3)	0.042*
H22B	0.626 (3)	0.6235 (19)	0.028 (3)	0.042*
O23	0.98758 (19)	0.84110 (16)	0.36432 (15)	0.0389 (5)
O24	0.63713 (17)	0.61014 (15)	0.34356 (13)	0.0329 (4)
O25	0.56256 (19)	0.89325 (19)	0.24735 (16)	0.0446 (6)
O26	0.54987 (17)	0.79780 (16)	−0.03879 (16)	0.0369 (5)
O28	0.5391 (3)	0.6059 (3)	−0.1628 (3)	0.0623 (14)	0.718 (6)
H28A	0.497 (5)	0.6239 (18)	−0.127 (4)	0.093*	0.718 (6)
H28B	0.598 (3)	0.624 (6)	−0.148 (5)	0.093*	0.718 (6)
N1	0.87138 (15)	0.68908 (13)	0.30410 (12)	0.0173 (3)
N2	0.81668 (16)	0.90282 (13)	0.19300 (12)	0.0195 (4)
N3	0.79729 (15)	0.78406 (12)	−0.02184 (11)	0.0163 (3)
N4	0.86362 (15)	0.57017 (12)	0.08839 (12)	0.0174 (3)
N5	1.1422 (2)	0.86518 (17)	0.34591 (17)	0.0360 (6)
N6	0.61309 (18)	0.59868 (17)	0.47635 (15)	0.0290 (5)
N7	0.4892 (3)	1.0103 (3)	0.2817 (2)	0.0583 (11)
N8	0.4921 (2)	0.86435 (19)	−0.1525 (2)	0.0380 (6)
C1	0.86952 (16)	0.62440 (15)	0.35126 (14)	0.0187 (4)
C2	0.86233 (18)	0.63451 (17)	0.43869 (14)	0.0210 (4)
C3	0.8751 (2)	0.56420 (18)	0.48703 (16)	0.0261 (5)
H3	0.884687	0.512773	0.462218	0.031*
C4	0.8740 (2)	0.5686 (2)	0.57046 (17)	0.0321 (6)
H4	0.882371	0.520732	0.602696	0.038*
C5	0.8604 (2)	0.6443 (2)	0.60579 (17)	0.0358 (7)
H5	0.861196	0.648234	0.662886	0.043*
C6	0.8456 (2)	0.7142 (2)	0.55925 (16)	0.0332 (6)
H6	0.835577	0.765191	0.584798	0.040*
C7	0.8454 (2)	0.71057 (18)	0.47441 (15)	0.0248 (5)
C8	0.78751 (19)	0.94529 (15)	0.25412 (15)	0.0213 (4)
C9	0.7475 (2)	1.02746 (16)	0.24081 (15)	0.0231 (5)
C10	0.7290 (3)	1.07315 (19)	0.30896 (18)	0.0354 (7)
H10	0.740587	1.049507	0.360992	0.042*
C11	0.6941 (4)	1.1521 (2)	0.3022 (2)	0.0518 (11)
H11	0.682379	1.182691	0.349058	0.062*
C12	0.6762 (3)	1.1862 (2)	0.2253 (2)	0.0452 (9)
H12	0.652336	1.240365	0.219919	0.054*
C13	0.6930 (2)	1.14180 (17)	0.15718 (17)	0.0305 (6)
H13	0.679519	1.165580	0.105426	0.037*
C14	0.7298 (2)	1.06154 (15)	0.16324 (15)	0.0217 (4)
C15	0.76197 (17)	0.84357 (14)	−0.06743 (13)	0.0163 (4)
C16	0.73348 (17)	0.82784 (15)	−0.15250 (14)	0.0188 (4)
C17	0.7173 (2)	0.89589 (17)	−0.20221 (16)	0.0266 (5)
H17	0.723889	0.949159	−0.179553	0.032*
C18	0.6918 (3)	0.8877 (2)	−0.28359 (18)	0.0364 (7)
H18	0.683475	0.934520	−0.317235	0.044*
C19	0.6785 (3)	0.8092 (2)	−0.31541 (18)	0.0370 (7)
H19	0.658535	0.802855	−0.370895	0.044*
C20	0.6938 (2)	0.74110 (18)	−0.26811 (16)	0.0278 (5)
H20	0.684501	0.688270	−0.291265	0.033*
C21	0.72295 (18)	0.74846 (15)	−0.18567 (14)	0.0197 (4)
C22	0.83631 (17)	0.51901 (15)	0.03055 (15)	0.0190 (4)
C23	0.84626 (17)	0.43050 (14)	0.04471 (15)	0.0197 (4)
C24	0.8402 (2)	0.37860 (16)	−0.02240 (17)	0.0245 (5)
H24	0.829900	0.401564	−0.074839	0.029*
C25	0.8490 (2)	0.29459 (17)	−0.0142 (2)	0.0306 (6)
H25	0.844732	0.260176	−0.060464	0.037*
C26	0.8642 (2)	0.26108 (17)	0.0632 (2)	0.0319 (6)
H26	0.869740	0.203475	0.069847	0.038*
C27	0.8711 (2)	0.31183 (17)	0.13012 (19)	0.0297 (6)
H27	0.881245	0.288262	0.182318	0.036*
C28	0.86365 (18)	0.39730 (15)	0.12278 (16)	0.0208 (4)
C29	1.09125 (18)	0.61447 (17)	0.19911 (16)	0.0231 (5)
C30	1.19483 (18)	0.59768 (17)	0.21915 (16)	0.0232 (5)
C31	1.2604 (2)	0.66010 (19)	0.20837 (19)	0.0291 (5)
H31	1.240250	0.711423	0.186383	0.035*
C32	1.3555 (2)	0.6458 (2)	0.2304 (2)	0.0343 (6)
C33	1.3867 (2)	0.5711 (2)	0.26120 (19)	0.0326 (6)
H33	1.452044	0.562114	0.275118	0.039*
C34	1.3216 (2)	0.5096 (2)	0.27153 (18)	0.0296 (6)
H34	1.342280	0.458220	0.292975	0.036*
C35	1.2258 (2)	0.52263 (18)	0.25067 (17)	0.0256 (5)
H35	1.181605	0.480122	0.257983	0.031*
C36	1.00847 (19)	0.92630 (16)	0.08202 (16)	0.0229 (5)
C37	1.09942 (19)	0.96143 (16)	0.05575 (15)	0.0228 (5)
C38	1.1799 (2)	0.91298 (18)	0.06101 (17)	0.0275 (5)
H38	1.177235	0.858381	0.080410	0.033*
C39	1.2644 (2)	0.9450 (2)	0.0377 (2)	0.0318 (6)
C40	1.2704 (2)	1.0247 (2)	0.01019 (18)	0.0318 (6)
H40	1.328891	1.046305	−0.004390	0.038*
C41	1.1894 (2)	1.07257 (18)	0.00434 (17)	0.0291 (6)
H41	1.192473	1.127102	−0.015157	0.035*
C42	1.1037 (2)	1.04164 (17)	0.02669 (16)	0.0255 (5)
H42	1.048582	1.074773	0.022236	0.031*
C43	1.0099 (2)	0.69213 (16)	−0.05311 (17)	0.0267 (5)
C44	1.1038 (2)	0.66875 (17)	−0.08435 (17)	0.0273 (5)
C45	1.1853 (2)	0.67586 (18)	−0.0333 (2)	0.0311 (6)
H45	1.182075	0.696497	0.019891	0.037*
C46	1.2717 (2)	0.65257 (19)	−0.0605 (2)	0.0353 (7)
C47	1.2781 (3)	0.6242 (2)	−0.1388 (2)	0.0407 (8)
H47	1.337575	0.609879	−0.157422	0.049*
C48	1.1958 (3)	0.6172 (2)	−0.1893 (2)	0.0375 (7)
H48	1.199314	0.597953	−0.242982	0.045*
C49	1.1085 (3)	0.63816 (18)	−0.16235 (18)	0.0318 (6)
H49	1.052487	0.631654	−0.196770	0.038*
C50	1.0534 (3)	0.8454 (2)	0.3205 (2)	0.0372 (7)
H50	1.040451	0.833992	0.264771	0.045*
C51	1.1663 (3)	0.8825 (2)	0.4306 (2)	0.0439 (8)
H51A	1.197463	0.936011	0.435834	0.066*
H51B	1.209159	0.840091	0.453451	0.066*
H51C	1.108709	0.883197	0.459604	0.066*
C52	1.2180 (3)	0.8640 (3)	0.2919 (3)	0.0493 (9)
H52A	1.194479	0.841259	0.239647	0.074*
H52B	1.269913	0.829932	0.315277	0.074*
H52C	1.240804	0.919863	0.284372	0.074*
C53	0.6344 (2)	0.56990 (19)	0.40588 (18)	0.0287 (5)
H53	0.648914	0.513254	0.402979	0.034*
C54	0.5930 (3)	0.6854 (3)	0.4853 (3)	0.0496 (10)
H54A	0.652425	0.715561	0.495198	0.074*
H54B	0.553887	0.693345	0.530827	0.074*
H54C	0.559159	0.705839	0.435730	0.074*
C55	0.6146 (3)	0.5472 (3)	0.5480 (2)	0.0473 (9)
H55A	0.630461	0.490895	0.533684	0.071*
H55B	0.552273	0.548074	0.569726	0.071*
H55C	0.662057	0.567908	0.588780	0.071*
C56	0.5413 (3)	0.9439 (3)	0.2970 (3)	0.0561 (12)
H56	0.564073	0.934855	0.351475	0.067*
C57	0.4582 (5)	1.0323 (4)	0.1996 (3)	0.0798 (19)
H57A	0.485907	0.994340	0.162163	0.120*
H57B	0.478695	1.088213	0.188577	0.120*
H57C	0.389196	1.029137	0.192349	0.120*
C58	0.4721 (4)	1.0682 (5)	0.3470 (4)	0.086 (2)
H58A	0.492393	1.123106	0.332017	0.129*
H58B	0.507917	1.050939	0.396783	0.129*
H58C	0.404530	1.069058	0.355617	0.129*
C59	0.5163 (2)	0.7986 (2)	−0.1100 (2)	0.0371 (7)
H59	0.507364	0.747153	−0.136144	0.045*
C60	0.5023 (3)	0.9463 (2)	−0.1198 (3)	0.0470 (9)
H60A	0.546487	0.977347	−0.150636	0.071*
H60B	0.526599	0.943363	−0.063153	0.071*
H60C	0.440667	0.973627	−0.123632	0.071*
C61	0.4571 (4)	0.8571 (3)	−0.2372 (3)	0.0595 (12)
H61A	0.484238	0.900789	−0.268536	0.089*
H61B	0.388059	0.861744	−0.241617	0.089*
H61C	0.475446	0.803758	−0.258093	0.089*
O27	0.6052 (6)	0.5130 (3)	0.0592 (4)	0.0320 (11)	0.718 (6)
C62	0.6006 (3)	0.4733 (3)	−0.0046 (3)	0.0298 (8)	0.718 (6)
H62	0.594657	0.502532	−0.054164	0.036*	0.718 (6)
N9	0.6034 (3)	0.3918 (2)	−0.0072 (2)	0.0237 (7)	0.718 (6)
C63	0.6113 (4)	0.3432 (3)	0.0650 (3)	0.0378 (10)	0.718 (6)
H63A	0.566156	0.297783	0.059700	0.057*	0.718 (6)
H63B	0.597531	0.377271	0.111236	0.057*	0.718 (6)
H63C	0.675588	0.321378	0.073329	0.057*	0.718 (6)
C64	0.6022 (12)	0.3530 (7)	−0.0877 (6)	0.045 (3)	0.718 (6)
H64A	0.594719	0.395288	−0.129559	0.067*	0.718 (6)
H64B	0.549386	0.314372	−0.094251	0.067*	0.718 (6)
H64C	0.661727	0.323691	−0.092731	0.067*	0.718 (6)
O27B	0.616 (2)	0.5054 (13)	0.0773 (14)	0.061 (6)	0.282 (6)
C62B	0.6184 (8)	0.4417 (9)	0.0424 (8)	0.041 (2)	0.282 (6)
H62B	0.635682	0.396191	0.075905	0.049*	0.282 (6)
N9B	0.6016 (8)	0.4235 (9)	−0.0353 (8)	0.047 (3)	0.282 (6)
C63B	0.5828 (10)	0.4949 (11)	−0.0902 (9)	0.057 (4)	0.282 (6)
H63D	0.642836	0.517217	−0.105915	0.085*	0.282 (6)
H63E	0.548678	0.537152	−0.062287	0.085*	0.282 (6)
H63F	0.544488	0.477096	−0.138570	0.085*	0.282 (6)
C64B	0.599 (2)	0.3423 (13)	−0.0723 (17)	0.035 (5)	0.282 (6)
H64D	0.557796	0.343515	−0.122357	0.052*	0.282 (6)
H64E	0.574243	0.302599	−0.034928	0.052*	0.282 (6)
H64F	0.662842	0.326207	−0.084474	0.052*	0.282 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.02092 (15)	0.01406 (15)	0.01640 (14)	0.00043 (12)	0.00155 (11)	0.00134 (12)
Mn2	0.02549 (16)	0.01237 (15)	0.01608 (15)	0.00079 (12)	0.00443 (12)	0.00244 (12)
Mn3	0.03305 (19)	0.01683 (16)	0.01285 (14)	0.00786 (14)	0.00139 (13)	0.00027 (12)
Mn4	0.02744 (17)	0.01202 (15)	0.01300 (14)	0.00354 (13)	−0.00050 (12)	−0.00084 (11)
Mn5	0.03203 (19)	0.01313 (15)	0.01381 (14)	0.00237 (13)	−0.00060 (13)	−0.00134 (12)
Cl1	0.0331 (4)	0.0563 (6)	0.0964 (9)	−0.0184 (4)	−0.0115 (5)	0.0191 (6)
Cl2	0.0388 (4)	0.0540 (6)	0.0789 (8)	0.0107 (4)	0.0175 (5)	0.0049 (5)
Cl3	0.0371 (4)	0.0388 (5)	0.0747 (7)	−0.0005 (3)	0.0096 (4)	−0.0113 (4)
Na1	0.0287 (5)	0.0207 (5)	0.0222 (5)	0.0017 (4)	0.0046 (4)	0.0016 (4)
O1	0.0289 (8)	0.0132 (7)	0.0126 (7)	0.0023 (6)	0.0039 (6)	−0.0002 (5)
O2	0.0317 (9)	0.0178 (8)	0.0180 (8)	0.0020 (7)	0.0046 (7)	0.0030 (6)
O3	0.0571 (14)	0.0270 (10)	0.0143 (8)	0.0167 (10)	0.0049 (8)	0.0022 (7)
O4	0.0367 (10)	0.0145 (8)	0.0152 (7)	0.0095 (7)	0.0035 (7)	0.0020 (6)
O5	0.0431 (11)	0.0203 (9)	0.0152 (8)	0.0099 (8)	0.0007 (7)	−0.0009 (6)
O6	0.0463 (11)	0.0153 (8)	0.0157 (8)	0.0106 (8)	−0.0002 (7)	−0.0002 (6)
O7	0.0257 (8)	0.0144 (7)	0.0118 (6)	0.0013 (6)	−0.0005 (6)	−0.0025 (5)
O8	0.0293 (9)	0.0135 (7)	0.0159 (7)	0.0018 (6)	−0.0009 (6)	−0.0003 (6)
O9	0.0475 (12)	0.0165 (8)	0.0183 (8)	0.0005 (8)	−0.0062 (8)	−0.0019 (7)
O10	0.0296 (8)	0.0117 (7)	0.0149 (7)	0.0012 (6)	0.0012 (6)	0.0013 (6)
O11	0.0376 (10)	0.0144 (8)	0.0193 (8)	0.0025 (7)	−0.0003 (7)	−0.0017 (6)
O12	0.0425 (11)	0.0133 (8)	0.0218 (9)	−0.0002 (7)	0.0077 (8)	0.0034 (6)
O13	0.0239 (9)	0.0294 (11)	0.0461 (13)	0.0035 (8)	−0.0003 (9)	0.0146 (9)
O14	0.0233 (9)	0.0235 (9)	0.0331 (10)	0.0012 (7)	0.0031 (7)	−0.0009 (8)
O15	0.0310 (9)	0.0206 (9)	0.0230 (9)	−0.0066 (7)	−0.0004 (7)	0.0021 (7)
O16	0.0293 (9)	0.0240 (10)	0.0323 (10)	−0.0050 (7)	0.0006 (8)	0.0030 (8)
O17	0.0374 (11)	0.0285 (10)	0.0305 (10)	−0.0010 (8)	0.0170 (9)	−0.0079 (8)
O18	0.0393 (11)	0.0305 (11)	0.0226 (9)	0.0025 (8)	0.0097 (8)	−0.0028 (8)
O19	0.0326 (10)	0.0308 (11)	0.0220 (9)	−0.0035 (8)	0.0083 (8)	0.0001 (8)
O20	0.0267 (9)	0.0295 (10)	0.0286 (10)	0.0059 (8)	0.0052 (7)	0.0044 (8)
O21	0.0283 (10)	0.0340 (11)	0.0275 (10)	0.0060 (8)	0.0022 (8)	−0.0021 (8)
O22	0.0306 (10)	0.0203 (9)	0.0334 (10)	−0.0040 (7)	0.0025 (8)	0.0017 (8)
O23	0.0461 (13)	0.0329 (12)	0.0356 (12)	−0.0029 (10)	−0.0113 (10)	−0.0017 (9)
O24	0.0390 (11)	0.0357 (12)	0.0248 (9)	−0.0002 (9)	0.0075 (8)	0.0008 (8)
O25	0.0397 (13)	0.0560 (17)	0.0387 (13)	0.0115 (11)	0.0076 (10)	0.0007 (12)
O26	0.0323 (11)	0.0356 (12)	0.0420 (13)	−0.0004 (9)	−0.0024 (9)	0.0028 (10)
O28	0.047 (2)	0.061 (3)	0.081 (3)	−0.008 (2)	0.015 (2)	−0.015 (2)
N1	0.0230 (9)	0.0170 (9)	0.0120 (8)	0.0031 (7)	0.0019 (7)	0.0005 (7)
N2	0.0312 (10)	0.0126 (8)	0.0145 (8)	0.0060 (7)	0.0009 (7)	0.0001 (7)
N3	0.0245 (9)	0.0141 (8)	0.0103 (7)	0.0009 (7)	0.0006 (6)	−0.0010 (6)
N4	0.0235 (9)	0.0118 (8)	0.0171 (8)	0.0011 (6)	0.0035 (7)	0.0019 (7)
N5	0.0488 (15)	0.0284 (13)	0.0294 (12)	0.0025 (11)	−0.0073 (11)	−0.0042 (10)
N6	0.0276 (11)	0.0357 (13)	0.0244 (11)	−0.0027 (9)	0.0074 (9)	−0.0019 (9)
N7	0.0481 (18)	0.080 (3)	0.0462 (19)	0.0328 (19)	−0.0014 (15)	−0.0175 (18)
N8	0.0335 (13)	0.0356 (15)	0.0437 (16)	0.0034 (11)	−0.0053 (11)	−0.0023 (12)
C1	0.0184 (9)	0.0215 (11)	0.0165 (9)	0.0029 (8)	0.0022 (7)	0.0029 (8)
C2	0.0212 (10)	0.0259 (12)	0.0160 (9)	0.0046 (9)	0.0030 (8)	0.0040 (8)
C3	0.0286 (12)	0.0286 (13)	0.0214 (11)	0.0037 (10)	0.0044 (9)	0.0083 (10)
C4	0.0385 (15)	0.0379 (16)	0.0204 (11)	0.0077 (12)	0.0059 (11)	0.0113 (11)
C5	0.0440 (16)	0.0474 (19)	0.0166 (11)	0.0171 (14)	0.0059 (11)	0.0078 (11)
C6	0.0454 (16)	0.0395 (16)	0.0147 (10)	0.0142 (13)	0.0025 (10)	0.0024 (10)
C7	0.0301 (12)	0.0301 (13)	0.0142 (10)	0.0083 (10)	0.0021 (9)	0.0042 (9)
C8	0.0321 (12)	0.0159 (10)	0.0157 (9)	0.0051 (9)	−0.0005 (8)	−0.0011 (8)
C9	0.0345 (12)	0.0169 (10)	0.0174 (10)	0.0075 (9)	0.0002 (9)	−0.0033 (8)
C10	0.061 (2)	0.0251 (14)	0.0201 (12)	0.0167 (13)	0.0028 (12)	−0.0035 (10)
C11	0.100 (3)	0.0296 (16)	0.0257 (14)	0.0324 (19)	0.0044 (17)	−0.0060 (12)
C12	0.085 (3)	0.0230 (14)	0.0272 (14)	0.0277 (16)	0.0026 (16)	−0.0030 (11)
C13	0.0494 (17)	0.0179 (12)	0.0242 (12)	0.0126 (11)	0.0020 (11)	−0.0003 (9)
C14	0.0322 (12)	0.0134 (10)	0.0189 (10)	0.0045 (8)	−0.0013 (9)	−0.0019 (8)
C15	0.0216 (10)	0.0140 (9)	0.0135 (9)	−0.0001 (7)	0.0026 (7)	−0.0006 (7)
C16	0.0248 (10)	0.0180 (10)	0.0136 (9)	0.0005 (8)	0.0018 (8)	0.0015 (8)
C17	0.0436 (15)	0.0191 (11)	0.0164 (10)	0.0021 (10)	−0.0033 (10)	0.0022 (8)
C18	0.061 (2)	0.0290 (15)	0.0179 (11)	0.0055 (13)	−0.0065 (12)	0.0041 (10)
C19	0.064 (2)	0.0288 (15)	0.0163 (11)	0.0072 (14)	−0.0078 (12)	−0.0019 (10)
C20	0.0434 (15)	0.0240 (12)	0.0153 (10)	0.0023 (11)	−0.0020 (10)	−0.0038 (9)
C21	0.0256 (11)	0.0198 (11)	0.0136 (9)	0.0003 (8)	0.0016 (8)	−0.0016 (8)
C22	0.0223 (10)	0.0154 (10)	0.0199 (10)	0.0006 (8)	0.0047 (8)	−0.0018 (8)
C23	0.0214 (10)	0.0133 (9)	0.0248 (11)	−0.0006 (8)	0.0043 (8)	−0.0010 (8)
C24	0.0290 (12)	0.0165 (10)	0.0283 (12)	0.0010 (9)	0.0046 (10)	−0.0027 (9)
C25	0.0383 (15)	0.0153 (11)	0.0380 (15)	0.0002 (10)	0.0023 (12)	−0.0064 (10)
C26	0.0429 (16)	0.0138 (11)	0.0396 (16)	0.0000 (10)	0.0070 (13)	−0.0009 (10)
C27	0.0413 (15)	0.0142 (11)	0.0345 (14)	0.0010 (10)	0.0087 (12)	0.0026 (10)
C28	0.0234 (10)	0.0138 (10)	0.0258 (11)	−0.0003 (8)	0.0065 (9)	0.0016 (8)
C29	0.0234 (11)	0.0234 (12)	0.0224 (11)	0.0018 (9)	0.0007 (9)	0.0004 (9)
C30	0.0216 (10)	0.0260 (12)	0.0220 (11)	0.0029 (9)	0.0010 (8)	0.0006 (9)
C31	0.0282 (12)	0.0247 (13)	0.0339 (14)	−0.0010 (10)	−0.0012 (10)	0.0050 (11)
C32	0.0263 (13)	0.0376 (16)	0.0382 (16)	−0.0050 (11)	−0.0038 (11)	0.0041 (13)
C33	0.0244 (12)	0.0424 (17)	0.0304 (14)	0.0055 (11)	−0.0023 (10)	−0.0014 (12)
C34	0.0322 (13)	0.0312 (14)	0.0254 (12)	0.0096 (11)	0.0025 (10)	0.0016 (10)
C35	0.0289 (12)	0.0237 (12)	0.0246 (11)	0.0038 (9)	0.0051 (9)	0.0026 (9)
C36	0.0296 (12)	0.0185 (11)	0.0204 (10)	−0.0057 (9)	0.0003 (9)	−0.0017 (8)
C37	0.0306 (12)	0.0196 (11)	0.0180 (10)	−0.0062 (9)	0.0008 (9)	−0.0018 (8)
C38	0.0340 (13)	0.0227 (12)	0.0261 (12)	−0.0026 (10)	0.0044 (10)	0.0004 (10)
C39	0.0318 (14)	0.0326 (15)	0.0322 (14)	−0.0012 (11)	0.0103 (11)	−0.0008 (11)
C40	0.0350 (14)	0.0359 (15)	0.0255 (12)	−0.0101 (12)	0.0092 (11)	−0.0029 (11)
C41	0.0420 (15)	0.0256 (13)	0.0206 (11)	−0.0092 (11)	0.0079 (10)	−0.0003 (9)
C42	0.0360 (13)	0.0203 (11)	0.0204 (11)	−0.0047 (10)	0.0032 (10)	0.0003 (9)
C43	0.0395 (14)	0.0190 (11)	0.0238 (11)	0.0041 (10)	0.0165 (10)	0.0035 (9)
C44	0.0375 (14)	0.0185 (11)	0.0280 (12)	0.0046 (10)	0.0171 (11)	0.0038 (9)
C45	0.0392 (15)	0.0206 (12)	0.0354 (14)	0.0032 (10)	0.0163 (12)	0.0011 (10)
C46	0.0390 (15)	0.0218 (13)	0.0471 (18)	0.0033 (11)	0.0157 (14)	0.0017 (12)
C47	0.0508 (19)	0.0258 (14)	0.0492 (19)	0.0122 (13)	0.0282 (16)	0.0025 (13)
C48	0.057 (2)	0.0253 (14)	0.0334 (15)	0.0121 (13)	0.0249 (14)	0.0018 (11)
C49	0.0488 (17)	0.0207 (12)	0.0277 (13)	0.0092 (11)	0.0158 (12)	0.0046 (10)
C50	0.055 (2)	0.0286 (15)	0.0258 (13)	0.0032 (13)	−0.0120 (13)	−0.0041 (11)
C51	0.062 (2)	0.0400 (19)	0.0284 (15)	0.0055 (16)	−0.0091 (15)	−0.0044 (13)
C52	0.059 (2)	0.042 (2)	0.048 (2)	−0.0021 (17)	0.0097 (18)	−0.0092 (16)
C53	0.0343 (14)	0.0271 (13)	0.0252 (12)	−0.0022 (10)	0.0069 (10)	−0.0024 (10)
C54	0.048 (2)	0.046 (2)	0.057 (2)	0.0014 (16)	0.0213 (18)	−0.0219 (18)
C55	0.048 (2)	0.066 (3)	0.0284 (15)	−0.0069 (18)	0.0088 (14)	0.0098 (16)
C56	0.051 (2)	0.083 (3)	0.0343 (18)	0.029 (2)	0.0017 (16)	−0.0045 (19)
C57	0.098 (4)	0.087 (4)	0.051 (3)	0.052 (4)	−0.015 (3)	−0.008 (3)
C58	0.073 (3)	0.118 (5)	0.066 (3)	0.053 (4)	−0.001 (3)	−0.040 (3)
C59	0.0301 (14)	0.0285 (15)	0.052 (2)	−0.0021 (11)	−0.0044 (13)	−0.0048 (13)
C60	0.057 (2)	0.0282 (16)	0.055 (2)	0.0054 (15)	0.0016 (18)	−0.0017 (15)
C61	0.054 (2)	0.072 (3)	0.050 (2)	0.017 (2)	−0.0142 (19)	−0.010 (2)
O27	0.036 (3)	0.0222 (17)	0.038 (3)	−0.0084 (14)	0.003 (2)	−0.0039 (16)
C62	0.0279 (17)	0.0263 (19)	0.035 (2)	−0.0040 (14)	−0.0005 (15)	0.0004 (16)
N9	0.0237 (14)	0.0196 (15)	0.0271 (16)	−0.0022 (12)	−0.0025 (12)	−0.0004 (12)
C63	0.037 (2)	0.031 (2)	0.045 (3)	0.0007 (17)	0.0017 (18)	0.0116 (19)
C64	0.041 (5)	0.055 (5)	0.037 (4)	0.002 (4)	−0.002 (3)	−0.006 (3)
O27B	0.049 (8)	0.073 (10)	0.061 (10)	−0.017 (8)	−0.004 (8)	−0.041 (8)
C62B	0.029 (4)	0.043 (5)	0.049 (5)	−0.006 (4)	−0.006 (4)	−0.004 (5)
N9B	0.029 (4)	0.050 (6)	0.063 (6)	−0.004 (4)	−0.002 (4)	−0.020 (5)
C63B	0.034 (6)	0.090 (11)	0.045 (7)	−0.007 (6)	−0.002 (5)	−0.022 (7)
C64B	0.030 (7)	0.024 (6)	0.051 (11)	−0.010 (5)	0.015 (8)	−0.023 (8)

Geometric parameters (Å, º)

Mn1—O15	2.123 (2)	C11—C12	1.400 (5)
Mn1—O13	2.127 (2)	C11—H11	0.9500
Mn1—O17	2.158 (2)	C12—C13	1.379 (4)
Mn1—O10	2.2439 (19)	C12—H12	0.9500
Mn1—O7	2.2496 (18)	C13—C14	1.412 (4)
Mn1—O1	2.3965 (17)	C13—H13	0.9500
Mn1—O4	2.4973 (18)	C15—C16	1.464 (3)
Mn1—Na1	3.3115 (12)	C16—C17	1.394 (3)
Mn2—O12	1.8585 (19)	C16—C21	1.412 (3)
Mn2—O1	1.9047 (17)	C17—C18	1.380 (4)
Mn2—O2	1.9310 (19)	C17—H17	0.9500
Mn2—N4	1.959 (2)	C18—C19	1.394 (5)
Mn2—O14	2.177 (2)	C18—H18	0.9500
Mn2—O19	2.491 (2)	C19—C20	1.370 (4)
Mn2—Na1	3.6455 (12)	C19—H19	0.9500
Mn3—O3	1.858 (2)	C20—C21	1.407 (3)
Mn3—O4	1.8888 (18)	C20—H20	0.9500
Mn3—O5	1.9366 (19)	C22—C23	1.470 (3)
Mn3—N1	1.952 (2)	C23—C24	1.398 (4)
Mn3—O23	2.216 (3)	C23—C28	1.411 (4)
Mn3—O20	2.414 (2)	C24—C25	1.384 (4)
Mn3—Na1	3.5489 (12)	C24—H24	0.9500
Mn4—O6	1.8523 (19)	C25—C26	1.400 (5)
Mn4—O7	1.9088 (17)	C25—H25	0.9500
Mn4—O8	1.9457 (18)	C26—C27	1.384 (4)
Mn4—N2	1.957 (2)	C26—H26	0.9500
Mn4—O16	2.156 (2)	C27—C28	1.405 (4)
Mn4—O21	2.501 (2)	C27—H27	0.9500
Mn4—Na1	3.6236 (12)	C29—C30	1.509 (4)
Mn5—O9	1.865 (2)	C30—C35	1.392 (4)
Mn5—O10	1.8997 (18)	C30—C31	1.401 (4)
Mn5—O11	1.9504 (18)	C31—C32	1.393 (4)
Mn5—N3	1.966 (2)	C31—H31	0.9500
Mn5—O18	2.138 (2)	C32—C33	1.383 (5)
Mn5—O22	2.444 (2)	C33—C34	1.385 (5)
Mn5—Na1	3.5750 (11)	C33—H33	0.9500
Cl1—C32	1.737 (3)	C34—C35	1.394 (4)
Cl2—C39	1.737 (3)	C34—H34	0.9500
Cl3—C46	1.737 (4)	C35—H35	0.9500
Na1—O22	2.401 (3)	C36—C37	1.507 (4)
Na1—O20	2.432 (2)	C37—C38	1.387 (4)
Na1—O19	2.519 (3)	C37—C42	1.399 (4)
Na1—O21	2.556 (3)	C38—C39	1.390 (4)
Na1—O7	2.572 (2)	C38—H38	0.9500
Na1—O1	2.589 (2)	C39—C40	1.385 (5)
Na1—O10	2.637 (2)	C40—C41	1.387 (5)
Na1—O4	2.669 (2)	C40—H40	0.9500
O1—N1	1.403 (2)	C41—C42	1.393 (4)
O2—C1	1.301 (3)	C41—H41	0.9500
O3—C7	1.330 (3)	C42—H42	0.9500
O4—N2	1.404 (3)	C43—C44	1.514 (4)
O5—C8	1.300 (3)	C44—C45	1.388 (5)
O6—C14	1.328 (3)	C44—C49	1.395 (4)
O7—N3	1.400 (2)	C45—C46	1.391 (4)
O8—C15	1.305 (3)	C45—H45	0.9500
O9—C21	1.339 (3)	C46—C47	1.389 (5)
O10—N4	1.400 (3)	C47—C48	1.393 (6)
O11—C22	1.301 (3)	C47—H47	0.9500
O12—C28	1.329 (3)	C48—C49	1.392 (4)
O13—C29	1.263 (3)	C48—H48	0.9500
O14—C29	1.260 (3)	C49—H49	0.9500
O15—C36	1.257 (3)	C50—H50	0.9500
O16—C36	1.253 (4)	C51—H51A	0.9800
O17—C43	1.257 (3)	C51—H51B	0.9800
O18—C43	1.257 (4)	C51—H51C	0.9800
O19—H19A	0.80 (2)	C52—H52A	0.9800
O19—H19B	0.83 (2)	C52—H52B	0.9800
O20—H20A	0.83 (2)	C52—H52C	0.9800
O20—H20B	0.86 (2)	C53—H53	0.9500
O21—H21A	0.83 (2)	C54—H54A	0.9800
O21—H21B	0.86 (2)	C54—H54B	0.9800
O22—H22A	0.84 (2)	C54—H54C	0.9800
O22—H22B	0.84 (2)	C55—H55A	0.9800
O23—C50	1.228 (5)	C55—H55B	0.9800
O24—C53	1.229 (4)	C55—H55C	0.9800
O25—C56	1.221 (5)	C56—H56	0.9500
O26—C59	1.242 (4)	C57—H57A	0.9800
O28—H28A	0.92 (2)	C57—H57B	0.9800
O28—H28B	0.90 (2)	C57—H57C	0.9800
N1—C1	1.317 (3)	C58—H58A	0.9800
N2—C8	1.321 (3)	C58—H58B	0.9800
N3—C15	1.309 (3)	C58—H58C	0.9800
N4—C22	1.310 (3)	C59—H59	0.9500
N5—C50	1.338 (5)	C60—H60A	0.9800
N5—C51	1.451 (4)	C60—H60B	0.9800
N5—C52	1.451 (5)	C60—H60C	0.9800
N6—C53	1.317 (4)	C61—H61A	0.9800
N6—C54	1.455 (5)	C61—H61B	0.9800
N6—C55	1.457 (5)	C61—H61C	0.9800
N7—C56	1.327 (6)	O27—C62	1.240 (7)
N7—C57	1.448 (6)	C62—N9	1.334 (5)
N7—C58	1.472 (6)	C62—H62	0.9500
N8—C59	1.317 (5)	N9—C63	1.435 (6)
N8—C60	1.447 (5)	N9—C64	1.479 (10)
N8—C61	1.462 (5)	C63—H63A	0.9800
C1—C2	1.473 (3)	C63—H63B	0.9800
C2—C7	1.405 (4)	C63—H63C	0.9800
C2—C3	1.405 (4)	C64—H64A	0.9800
C3—C4	1.389 (4)	C64—H64B	0.9800
C3—H3	0.9500	C64—H64C	0.9800
C4—C5	1.388 (5)	O27B—C62B	1.193 (19)
C4—H4	0.9500	C62B—N9B	1.329 (16)
C5—C6	1.387 (4)	C62B—H62B	0.9500
C5—H5	0.9500	N9B—C64B	1.462 (17)
C6—C7	1.411 (4)	N9B—C63B	1.492 (19)
C6—H6	0.9500	C63B—H63D	0.9800
C8—C9	1.468 (4)	C63B—H63E	0.9800
C9—C10	1.397 (4)	C63B—H63F	0.9800
C9—C14	1.409 (4)	C64B—H64D	0.9800
C10—C11	1.383 (4)	C64B—H64E	0.9800
C10—H10	0.9500	C64B—H64F	0.9800
O15—Mn1—O13	93.78 (9)	C50—N5—C52	121.7 (3)
O15—Mn1—O17	83.90 (8)	C51—N5—C52	118.0 (3)
O13—Mn1—O17	86.26 (10)	C53—N6—C54	119.8 (3)
O15—Mn1—O10	154.16 (7)	C53—N6—C55	122.0 (3)
O13—Mn1—O10	106.98 (8)	C54—N6—C55	118.1 (3)
O17—Mn1—O10	82.32 (8)	C56—N7—C57	120.6 (4)
O15—Mn1—O7	88.08 (7)	C56—N7—C58	120.3 (4)
O13—Mn1—O7	175.86 (9)	C57—N7—C58	118.7 (4)
O17—Mn1—O7	90.26 (8)	C59—N8—C60	122.6 (3)
O10—Mn1—O7	70.26 (6)	C59—N8—C61	120.4 (3)
O15—Mn1—O1	131.86 (7)	C60—N8—C61	117.0 (4)
O13—Mn1—O1	79.95 (8)	O2—C1—N1	120.1 (2)
O17—Mn1—O1	142.05 (7)	O2—C1—C2	119.7 (2)
O10—Mn1—O1	68.52 (6)	N1—C1—C2	120.2 (2)
O7—Mn1—O1	101.55 (6)	C7—C2—C3	120.0 (2)
O15—Mn1—O4	78.10 (7)	C7—C2—C1	122.8 (2)
O13—Mn1—O4	116.73 (8)	C3—C2—C1	117.2 (2)
O17—Mn1—O4	151.39 (8)	C4—C3—C2	121.2 (3)
O10—Mn1—O4	104.86 (7)	C4—C3—H3	119.4
O7—Mn1—O4	67.28 (6)	C2—C3—H3	119.4
O1—Mn1—O4	63.44 (6)	C5—C4—C3	118.7 (3)
O15—Mn1—Na1	123.17 (6)	C5—C4—H4	120.7
O13—Mn1—Na1	130.21 (6)	C3—C4—H4	120.7
O17—Mn1—Na1	125.97 (7)	C6—C5—C4	121.2 (3)
O10—Mn1—Na1	52.50 (5)	C6—C5—H5	119.4
O7—Mn1—Na1	50.83 (5)	C4—C5—H5	119.4
O1—Mn1—Na1	50.92 (5)	C5—C6—C7	120.8 (3)
O4—Mn1—Na1	52.46 (5)	C5—C6—H6	119.6
O12—Mn2—O1	173.08 (9)	C7—C6—H6	119.6
O12—Mn2—O2	96.07 (8)	O3—C7—C2	124.6 (2)
O1—Mn2—O2	82.34 (8)	O3—C7—C6	117.1 (3)
O12—Mn2—N4	89.86 (8)	C2—C7—C6	118.1 (3)
O1—Mn2—N4	90.57 (8)	O5—C8—N2	119.9 (2)
O2—Mn2—N4	168.31 (8)	O5—C8—C9	119.8 (2)
O12—Mn2—O14	95.23 (9)	N2—C8—C9	120.3 (2)
O1—Mn2—O14	91.62 (8)	C10—C9—C14	119.9 (2)
O2—Mn2—O14	94.59 (8)	C10—C9—C8	117.4 (2)
N4—Mn2—O14	94.89 (8)	C14—C9—C8	122.7 (2)
O12—Mn2—O19	94.11 (9)	C11—C10—C9	121.3 (3)
O1—Mn2—O19	79.10 (8)	C11—C10—H10	119.3
O2—Mn2—O19	86.99 (8)	C9—C10—H10	119.3
N4—Mn2—O19	82.53 (8)	C10—C11—C12	119.0 (3)
O14—Mn2—O19	170.31 (8)	C10—C11—H11	120.5
O12—Mn2—Na1	131.87 (7)	C12—C11—H11	120.5
O1—Mn2—Na1	42.64 (6)	C13—C12—C11	120.6 (3)
O2—Mn2—Na1	101.83 (6)	C13—C12—H12	119.7
N4—Mn2—Na1	66.90 (6)	C11—C12—H12	119.7
O14—Mn2—Na1	126.85 (6)	C12—C13—C14	121.0 (3)
O19—Mn2—Na1	43.60 (5)	C12—C13—H13	119.5
O3—Mn3—O4	176.78 (11)	C14—C13—H13	119.5
O3—Mn3—O5	97.50 (9)	O6—C14—C9	125.0 (2)
O4—Mn3—O5	82.68 (8)	O6—C14—C13	116.8 (2)
O3—Mn3—N1	91.49 (9)	C9—C14—C13	118.2 (2)
O4—Mn3—N1	87.88 (8)	O8—C15—N3	120.4 (2)
O5—Mn3—N1	167.83 (8)	O8—C15—C16	119.9 (2)
O3—Mn3—O23	88.03 (11)	N3—C15—C16	119.7 (2)
O4—Mn3—O23	95.18 (10)	C17—C16—C21	119.5 (2)
O5—Mn3—O23	92.36 (10)	C17—C16—C15	117.0 (2)
N1—Mn3—O23	96.15 (9)	C21—C16—C15	123.5 (2)
O3—Mn3—O20	92.93 (10)	C18—C17—C16	121.5 (3)
O4—Mn3—O20	83.86 (8)	C18—C17—H17	119.2
O5—Mn3—O20	87.05 (9)	C16—C17—H17	119.2
N1—Mn3—O20	84.30 (8)	C17—C18—C19	118.6 (3)
O23—Mn3—O20	178.93 (9)	C17—C18—H18	120.7
O3—Mn3—Na1	129.36 (9)	C19—C18—H18	120.7
O4—Mn3—Na1	47.62 (7)	C20—C19—C18	121.2 (3)
O5—Mn3—Na1	102.36 (6)	C20—C19—H19	119.4
N1—Mn3—Na1	65.50 (6)	C18—C19—H19	119.4
O23—Mn3—Na1	136.27 (7)	C19—C20—C21	120.8 (3)
O20—Mn3—Na1	43.10 (5)	C19—C20—H20	119.6
O6—Mn4—O7	171.16 (9)	C21—C20—H20	119.6
O6—Mn4—O8	95.88 (8)	O9—C21—C20	117.5 (2)
O7—Mn4—O8	81.92 (7)	O9—C21—C16	124.2 (2)
O6—Mn4—N2	90.97 (8)	C20—C21—C16	118.3 (2)
O7—Mn4—N2	89.88 (8)	O11—C22—N4	120.3 (2)
O8—Mn4—N2	168.33 (9)	O11—C22—C23	120.3 (2)
O6—Mn4—O16	95.41 (9)	N4—C22—C23	119.3 (2)
O7—Mn4—O16	93.26 (8)	C24—C23—C28	119.8 (2)
O8—Mn4—O16	93.06 (8)	C24—C23—C22	118.0 (2)
N2—Mn4—O16	95.69 (9)	C28—C23—C22	122.2 (2)
O6—Mn4—O21	91.92 (9)	C25—C24—C23	121.6 (3)
O7—Mn4—O21	79.48 (8)	C25—C24—H24	119.2
O8—Mn4—O21	88.28 (8)	C23—C24—H24	119.2
N2—Mn4—O21	82.04 (9)	C24—C25—C26	119.0 (3)
O16—Mn4—O21	172.37 (8)	C24—C25—H25	120.5
O6—Mn4—Na1	130.59 (7)	C26—C25—H25	120.5
O7—Mn4—Na1	42.75 (6)	C27—C26—C25	120.1 (3)
O8—Mn4—Na1	103.60 (6)	C27—C26—H26	120.0
N2—Mn4—Na1	64.87 (7)	C25—C26—H26	120.0
O16—Mn4—Na1	127.67 (6)	C26—C27—C28	121.7 (3)
O21—Mn4—Na1	44.83 (6)	C26—C27—H27	119.2
O9—Mn5—O10	171.38 (10)	C28—C27—H27	119.2
O9—Mn5—O11	98.50 (9)	O12—C28—C27	117.7 (2)
O10—Mn5—O11	81.66 (8)	O12—C28—C23	124.4 (2)
O9—Mn5—N3	91.18 (8)	C27—C28—C23	118.0 (2)
O10—Mn5—N3	87.72 (8)	O14—C29—O13	126.7 (3)
O11—Mn5—N3	168.08 (8)	O14—C29—C30	116.5 (2)
O9—Mn5—O18	94.05 (10)	O13—C29—C30	116.8 (2)
O10—Mn5—O18	94.57 (9)	C35—C30—C31	119.6 (3)
O11—Mn5—O18	90.32 (9)	C35—C30—C29	121.3 (2)
N3—Mn5—O18	95.95 (9)	C31—C30—C29	119.0 (2)
O9—Mn5—O22	90.05 (9)	C32—C31—C30	119.0 (3)
O10—Mn5—O22	81.33 (8)	C32—C31—H31	120.5
O11—Mn5—O22	90.71 (8)	C30—C31—H31	120.5
N3—Mn5—O22	82.29 (8)	C33—C32—C31	121.5 (3)
O18—Mn5—O22	175.58 (8)	C33—C32—Cl1	120.0 (2)
O9—Mn5—Na1	126.17 (7)	C31—C32—Cl1	118.5 (3)
O10—Mn5—Na1	46.01 (6)	C32—C33—C34	119.1 (3)
O11—Mn5—Na1	103.58 (6)	C32—C33—H33	120.4
N3—Mn5—Na1	64.84 (6)	C34—C33—H33	120.4
O18—Mn5—Na1	133.61 (6)	C33—C34—C35	120.4 (3)
O22—Mn5—Na1	41.99 (6)	C33—C34—H34	119.8
O22—Na1—O20	142.14 (9)	C35—C34—H34	119.8
O22—Na1—O19	84.23 (8)	C30—C35—C34	120.2 (3)
O20—Na1—O19	86.48 (8)	C30—C35—H35	119.9
O22—Na1—O21	84.10 (8)	C34—C35—H35	119.9
O20—Na1—O21	84.80 (8)	O16—C36—O15	126.4 (3)
O19—Na1—O21	148.18 (9)	O16—C36—C37	117.1 (2)
O22—Na1—O7	84.00 (7)	O15—C36—C37	116.5 (2)
O20—Na1—O7	124.20 (8)	C38—C37—C42	120.0 (3)
O19—Na1—O7	139.85 (8)	C38—C37—C36	118.9 (2)
O21—Na1—O7	67.70 (7)	C42—C37—C36	121.1 (3)
O22—Na1—O1	124.38 (8)	C37—C38—C39	119.4 (3)
O20—Na1—O1	84.69 (7)	C37—C38—H38	120.3
O19—Na1—O1	67.42 (7)	C39—C38—H38	120.3
O21—Na1—O1	141.60 (8)	C40—C39—C38	121.4 (3)
O7—Na1—O1	88.47 (6)	C40—C39—Cl2	120.2 (2)
O22—Na1—O10	69.00 (7)	C38—C39—Cl2	118.4 (2)
O20—Na1—O10	144.74 (8)	C39—C40—C41	118.8 (3)
O19—Na1—O10	80.45 (7)	C39—C40—H40	120.6
O21—Na1—O10	122.08 (7)	C41—C40—H40	120.6
O7—Na1—O10	59.51 (6)	C40—C41—C42	120.8 (3)
O1—Na1—O10	60.05 (6)	C40—C41—H41	119.6
O22—Na1—O4	144.38 (8)	C42—C41—H41	119.6
O20—Na1—O4	69.17 (7)	C41—C42—C37	119.5 (3)
O19—Na1—O4	121.77 (8)	C41—C42—H42	120.2
O21—Na1—O4	83.15 (7)	C37—C42—H42	120.2
O7—Na1—O4	60.39 (6)	O17—C43—O18	126.4 (3)
O1—Na1—O4	58.61 (6)	O17—C43—C44	116.4 (3)
O10—Na1—O4	90.27 (6)	O18—C43—C44	117.2 (2)
O22—Na1—Mn1	105.39 (6)	C45—C44—C49	120.2 (3)
O20—Na1—Mn1	112.47 (7)	C45—C44—C43	119.0 (3)
O19—Na1—Mn1	105.23 (6)	C49—C44—C43	120.8 (3)
O21—Na1—Mn1	106.39 (6)	C44—C45—C46	119.6 (3)
O7—Na1—Mn1	42.69 (4)	C44—C45—H45	120.2
O1—Na1—Mn1	45.93 (4)	C46—C45—H45	120.2
O10—Na1—Mn1	42.46 (4)	C47—C46—C45	121.0 (4)
O4—Na1—Mn1	47.89 (4)	C47—C46—Cl3	119.7 (3)
O22—Na1—Mn3	175.12 (7)	C45—C46—Cl3	119.3 (3)
O20—Na1—Mn3	42.72 (6)	C46—C47—C48	118.8 (3)
O19—Na1—Mn3	97.36 (6)	C46—C47—H47	120.6
O21—Na1—Mn3	96.76 (6)	C48—C47—H47	120.6
O7—Na1—Mn3	91.86 (5)	C49—C48—C47	120.9 (3)
O1—Na1—Mn3	52.69 (4)	C49—C48—H48	119.6
O10—Na1—Mn3	106.64 (5)	C47—C48—H48	119.6
O4—Na1—Mn3	31.51 (4)	C48—C49—C44	119.5 (3)
Mn1—Na1—Mn3	69.75 (2)	C48—C49—H49	120.3
O22—Na1—Mn5	42.92 (6)	C44—C49—H49	120.3
O20—Na1—Mn5	174.94 (7)	O23—C50—N5	124.6 (3)
O19—Na1—Mn5	94.60 (6)	O23—C50—H50	117.7
O21—Na1—Mn5	96.74 (6)	N5—C50—H50	117.7
O7—Na1—Mn5	52.62 (4)	N5—C51—H51A	109.5
O1—Na1—Mn5	91.16 (5)	N5—C51—H51B	109.5
O10—Na1—Mn5	31.21 (4)	H51A—C51—H51B	109.5
O4—Na1—Mn5	106.18 (5)	N5—C51—H51C	109.5
Mn1—Na1—Mn5	62.48 (2)	H51A—C51—H51C	109.5
Mn3—Na1—Mn5	132.22 (3)	H51B—C51—H51C	109.5
O22—Na1—Mn4	98.29 (6)	N5—C52—H52A	109.5
O20—Na1—Mn4	98.23 (6)	N5—C52—H52B	109.5
O19—Na1—Mn4	168.10 (7)	H52A—C52—H52B	109.5
O21—Na1—Mn4	43.63 (5)	N5—C52—H52C	109.5
O7—Na1—Mn4	30.25 (4)	H52A—C52—H52C	109.5
O1—Na1—Mn4	101.99 (5)	H52B—C52—H52C	109.5
O10—Na1—Mn4	89.57 (5)	O24—C53—N6	125.5 (3)
O4—Na1—Mn4	51.29 (4)	O24—C53—H53	117.2
Mn1—Na1—Mn4	62.87 (2)	N6—C53—H53	117.2
Mn3—Na1—Mn4	79.22 (3)	N6—C54—H54A	109.5
Mn5—Na1—Mn4	79.77 (2)	N6—C54—H54B	109.5
N1—O1—Mn2	112.41 (13)	H54A—C54—H54B	109.5
N1—O1—Mn1	127.14 (13)	N6—C54—H54C	109.5
Mn2—O1—Mn1	113.88 (7)	H54A—C54—H54C	109.5
N1—O1—Na1	105.87 (13)	H54B—C54—H54C	109.5
Mn2—O1—Na1	107.46 (8)	N6—C55—H55A	109.5
Mn1—O1—Na1	83.15 (6)	N6—C55—H55B	109.5
C1—O2—Mn2	112.00 (15)	H55A—C55—H55B	109.5
C7—O3—Mn3	128.82 (18)	N6—C55—H55C	109.5
N2—O4—Mn3	112.50 (13)	H55A—C55—H55C	109.5
N2—O4—Mn1	119.12 (13)	H55B—C55—H55C	109.5
Mn3—O4—Mn1	126.57 (8)	O25—C56—N7	125.9 (4)
N2—O4—Na1	104.23 (14)	O25—C56—H56	117.0
Mn3—O4—Na1	100.87 (8)	N7—C56—H56	117.0
Mn1—O4—Na1	79.65 (6)	N7—C57—H57A	109.5
C8—O5—Mn3	111.48 (16)	N7—C57—H57B	109.5
C14—O6—Mn4	130.01 (16)	H57A—C57—H57B	109.5
N3—O7—Mn4	112.74 (13)	N7—C57—H57C	109.5
N3—O7—Mn1	117.20 (13)	H57A—C57—H57C	109.5
Mn4—O7—Mn1	121.20 (8)	H57B—C57—H57C	109.5
N3—O7—Na1	106.89 (13)	N7—C58—H58A	109.5
Mn4—O7—Na1	107.00 (8)	N7—C58—H58B	109.5
Mn1—O7—Na1	86.48 (6)	H58A—C58—H58B	109.5
C15—O8—Mn4	111.56 (15)	N7—C58—H58C	109.5
C21—O9—Mn5	127.58 (17)	H58A—C58—H58C	109.5
N4—O10—Mn5	113.34 (13)	H58B—C58—H58C	109.5
N4—O10—Mn1	119.59 (14)	O26—C59—N8	125.8 (3)
Mn5—O10—Mn1	119.22 (8)	O26—C59—H59	117.1
N4—O10—Na1	110.70 (13)	N8—C59—H59	117.1
Mn5—O10—Na1	102.78 (8)	N8—C60—H60A	109.5
Mn1—O10—Na1	85.04 (6)	N8—C60—H60B	109.5
C22—O11—Mn5	111.76 (16)	H60A—C60—H60B	109.5
C28—O12—Mn2	130.52 (16)	N8—C60—H60C	109.5
C29—O13—Mn1	138.1 (2)	H60A—C60—H60C	109.5
C29—O14—Mn2	130.32 (18)	H60B—C60—H60C	109.5
C36—O15—Mn1	133.04 (17)	N8—C61—H61A	109.5
C36—O16—Mn4	125.69 (18)	N8—C61—H61B	109.5
C43—O17—Mn1	140.5 (2)	H61A—C61—H61B	109.5
C43—O18—Mn5	122.73 (17)	N8—C61—H61C	109.5
Mn2—O19—Na1	93.38 (8)	H61A—C61—H61C	109.5
Mn2—O19—H19A	112 (3)	H61B—C61—H61C	109.5
Na1—O19—H19A	116 (3)	O27—C62—N9	123.4 (5)
Mn2—O19—H19B	122 (3)	O27—C62—H62	118.3
Na1—O19—H19B	109 (3)	N9—C62—H62	118.3
H19A—O19—H19B	105 (5)	C62—N9—C63	121.7 (4)
Mn3—O20—Na1	94.17 (8)	C62—N9—C64	117.3 (6)
Mn3—O20—H20A	110 (3)	C63—N9—C64	120.9 (6)
Na1—O20—H20A	113 (3)	N9—C63—H63A	109.5
Mn3—O20—H20B	109 (3)	N9—C63—H63B	109.5
Na1—O20—H20B	120 (3)	H63A—C63—H63B	109.5
H20A—O20—H20B	109 (5)	N9—C63—H63C	109.5
Mn4—O21—Na1	91.54 (7)	H63A—C63—H63C	109.5
Mn4—O21—H21A	113 (3)	H63B—C63—H63C	109.5
Na1—O21—H21A	115 (3)	N9—C64—H64A	109.5
Mn4—O21—H21B	118 (3)	N9—C64—H64B	109.5
Na1—O21—H21B	127 (3)	H64A—C64—H64B	109.5
H21A—O21—H21B	93 (4)	N9—C64—H64C	109.5
Na1—O22—Mn5	95.09 (8)	H64A—C64—H64C	109.5
Na1—O22—H22A	118 (3)	H64B—C64—H64C	109.5
Mn5—O22—H22A	108 (3)	O27B—C62B—N9B	131.0 (18)
Na1—O22—H22B	113 (3)	O27B—C62B—H62B	114.5
Mn5—O22—H22B	117 (3)	N9B—C62B—H62B	114.5
H22A—O22—H22B	107 (4)	C62B—N9B—C64B	127.5 (18)
C50—O23—Mn3	125.9 (2)	C62B—N9B—C63B	115.5 (12)
H28A—O28—H28B	111 (8)	C64B—N9B—C63B	117.0 (16)
C1—N1—O1	113.09 (19)	N9B—C63B—H63D	109.5
C1—N1—Mn3	129.69 (16)	N9B—C63B—H63E	109.5
O1—N1—Mn3	115.75 (14)	H63D—C63B—H63E	109.5
C8—N2—O4	113.12 (19)	N9B—C63B—H63F	109.5
C8—N2—Mn4	129.71 (17)	H63D—C63B—H63F	109.5
O4—N2—Mn4	115.41 (14)	H63E—C63B—H63F	109.5
C15—N3—O7	113.19 (18)	N9B—C64B—H64D	109.5
C15—N3—Mn5	130.03 (16)	N9B—C64B—H64E	109.5
O7—N3—Mn5	115.91 (14)	H64D—C64B—H64E	109.5
C22—N4—O10	112.91 (19)	N9B—C64B—H64F	109.5
C22—N4—Mn2	130.57 (17)	H64D—C64B—H64F	109.5
O10—N4—Mn2	113.66 (14)	H64E—C64B—H64F	109.5
C50—N5—C51	120.1 (3)
O5—Mn3—O3—C7	−178.3 (3)	C12—C13—C14—O6	−179.0 (3)
N1—Mn3—O3—C7	9.9 (3)	C12—C13—C14—C9	1.0 (5)
O23—Mn3—O3—C7	−86.2 (3)	Mn4—O8—C15—N3	−3.9 (3)
O20—Mn3—O3—C7	94.3 (3)	Mn4—O8—C15—C16	177.92 (17)
Na1—Mn3—O3—C7	68.9 (3)	O7—N3—C15—O8	1.4 (3)
O5—Mn3—O4—N2	−3.66 (17)	Mn5—N3—C15—O8	170.19 (17)
N1—Mn3—O4—N2	168.64 (17)	O7—N3—C15—C16	179.62 (19)
O23—Mn3—O4—N2	−95.38 (18)	Mn5—N3—C15—C16	−11.6 (3)
O20—Mn3—O4—N2	84.15 (17)	O8—C15—C16—C17	12.6 (3)
Na1—Mn3—O4—N2	110.51 (18)	N3—C15—C16—C17	−165.6 (2)
O5—Mn3—O4—Mn1	160.73 (13)	O8—C15—C16—C21	−168.0 (2)
N1—Mn3—O4—Mn1	−26.98 (12)	N3—C15—C16—C21	13.8 (4)
O23—Mn3—O4—Mn1	69.01 (13)	C21—C16—C17—C18	−0.5 (4)
O20—Mn3—O4—Mn1	−111.47 (12)	C15—C16—C17—C18	178.8 (3)
Na1—Mn3—O4—Mn1	−85.10 (11)	C16—C17—C18—C19	2.6 (5)
O5—Mn3—O4—Na1	−114.17 (9)	C17—C18—C19—C20	−2.5 (6)
N1—Mn3—O4—Na1	58.13 (8)	C18—C19—C20—C21	0.3 (5)
O23—Mn3—O4—Na1	154.11 (9)	Mn5—O9—C21—C20	162.5 (2)
O20—Mn3—O4—Na1	−26.36 (7)	Mn5—O9—C21—C16	−20.8 (4)
O8—Mn4—O6—C14	165.9 (2)	C19—C20—C21—O9	178.7 (3)
N2—Mn4—O6—C14	−4.7 (3)	C19—C20—C21—C16	1.8 (4)
O16—Mn4—O6—C14	−100.5 (3)	C17—C16—C21—O9	−178.4 (3)
O21—Mn4—O6—C14	77.4 (3)	C15—C16—C21—O9	2.3 (4)
Na1—Mn4—O6—C14	52.3 (3)	C17—C16—C21—C20	−1.7 (4)
O11—Mn5—O9—C21	−168.8 (2)	C15—C16—C21—C20	179.0 (2)
N3—Mn5—O9—C21	18.2 (2)	Mn5—O11—C22—N4	0.5 (3)
O18—Mn5—O9—C21	−77.8 (2)	Mn5—O11—C22—C23	−177.99 (18)
O22—Mn5—O9—C21	100.5 (2)	O10—N4—C22—O11	0.7 (3)
Na1—Mn5—O9—C21	77.5 (2)	Mn2—N4—C22—O11	159.98 (19)
O11—Mn5—O10—N4	1.38 (15)	O10—N4—C22—C23	179.1 (2)
N3—Mn5—O10—N4	175.94 (16)	Mn2—N4—C22—C23	−21.6 (3)
O18—Mn5—O10—N4	−88.27 (16)	O11—C22—C23—C24	14.8 (4)
O22—Mn5—O10—N4	93.39 (15)	N4—C22—C23—C24	−163.7 (2)
Na1—Mn5—O10—N4	119.51 (17)	O11—C22—C23—C28	−166.7 (2)
O11—Mn5—O10—Mn1	150.42 (11)	N4—C22—C23—C28	14.8 (4)
N3—Mn5—O10—Mn1	−35.02 (10)	C28—C23—C24—C25	1.4 (4)
O18—Mn5—O10—Mn1	60.77 (11)	C22—C23—C24—C25	179.9 (3)
O22—Mn5—O10—Mn1	−117.57 (10)	C23—C24—C25—C26	0.0 (4)
Na1—Mn5—O10—Mn1	−91.45 (10)	C24—C25—C26—C27	−0.6 (5)
O11—Mn5—O10—Na1	−118.13 (9)	C25—C26—C27—C28	−0.2 (5)
N3—Mn5—O10—Na1	56.43 (8)	Mn2—O12—C28—C27	170.5 (2)
O18—Mn5—O10—Na1	152.22 (8)	Mn2—O12—C28—C23	−11.2 (4)
O22—Mn5—O10—Na1	−26.12 (7)	C26—C27—C28—O12	−180.0 (3)
O2—Mn2—O12—C28	175.4 (2)	C26—C27—C28—C23	1.6 (4)
N4—Mn2—O12—C28	5.4 (2)	C24—C23—C28—O12	179.5 (2)
O14—Mn2—O12—C28	−89.4 (2)	C22—C23—C28—O12	1.1 (4)
O19—Mn2—O12—C28	88.0 (2)	C24—C23—C28—C27	−2.1 (4)
Na1—Mn2—O12—C28	63.5 (3)	C22—C23—C28—C27	179.4 (2)
Mn2—O1—N1—C1	−1.0 (2)	Mn2—O14—C29—O13	−8.8 (4)
Mn1—O1—N1—C1	−150.50 (16)	Mn2—O14—C29—C30	170.39 (17)
Na1—O1—N1—C1	116.06 (17)	Mn1—O13—C29—O14	−11.7 (5)
Mn2—O1—N1—Mn3	−168.51 (10)	Mn1—O13—C29—C30	169.1 (2)
Mn1—O1—N1—Mn3	42.0 (2)	O14—C29—C30—C35	−3.0 (4)
Na1—O1—N1—Mn3	−51.46 (16)	O13—C29—C30—C35	176.3 (3)
Mn3—O4—N2—C8	1.8 (3)	O14—C29—C30—C31	179.3 (3)
Mn1—O4—N2—C8	−163.82 (18)	O13—C29—C30—C31	−1.4 (4)
Na1—O4—N2—C8	110.2 (2)	C35—C30—C31—C32	−0.7 (4)
Mn3—O4—N2—Mn4	−164.55 (11)	C29—C30—C31—C32	177.1 (3)
Mn1—O4—N2—Mn4	29.8 (2)	C30—C31—C32—C33	1.1 (5)
Na1—O4—N2—Mn4	−56.15 (16)	C30—C31—C32—Cl1	−177.4 (2)
Mn4—O7—N3—C15	1.8 (2)	C31—C32—C33—C34	−1.0 (5)
Mn1—O7—N3—C15	−146.06 (16)	Cl1—C32—C33—C34	177.5 (3)
Na1—O7—N3—C15	119.13 (17)	C32—C33—C34—C35	0.4 (5)
Mn4—O7—N3—Mn5	−168.60 (9)	C31—C30—C35—C34	0.1 (4)
Mn1—O7—N3—Mn5	43.51 (18)	C29—C30—C35—C34	−177.6 (3)
Na1—O7—N3—Mn5	−51.30 (16)	C33—C34—C35—C30	0.0 (4)
Mn5—O10—N4—C22	−1.5 (2)	Mn4—O16—C36—O15	−4.6 (4)
Mn1—O10—N4—C22	−150.44 (16)	Mn4—O16—C36—C37	175.17 (17)
Na1—O10—N4—C22	113.35 (18)	Mn1—O15—C36—O16	50.2 (4)
Mn5—O10—N4—Mn2	−164.47 (9)	Mn1—O15—C36—C37	−129.6 (2)
Mn1—O10—N4—Mn2	46.61 (19)	O16—C36—C37—C38	−161.2 (3)
Na1—O10—N4—Mn2	−49.60 (16)	O15—C36—C37—C38	18.6 (4)
Mn2—O2—C1—N1	−3.8 (3)	O16—C36—C37—C42	19.1 (4)
Mn2—O2—C1—C2	178.39 (17)	O15—C36—C37—C42	−161.2 (2)
O1—N1—C1—O2	3.2 (3)	C42—C37—C38—C39	0.4 (4)
Mn3—N1—C1—O2	168.57 (18)	C36—C37—C38—C39	−179.4 (3)
O1—N1—C1—C2	−179.0 (2)	C37—C38—C39—C40	0.9 (5)
Mn3—N1—C1—C2	−13.6 (3)	C37—C38—C39—Cl2	−176.9 (2)
O2—C1—C2—C7	−174.0 (2)	C38—C39—C40—C41	−1.5 (5)
N1—C1—C2—C7	8.2 (4)	Cl2—C39—C40—C41	176.2 (2)
O2—C1—C2—C3	7.2 (3)	C39—C40—C41—C42	0.9 (4)
N1—C1—C2—C3	−170.6 (2)	C40—C41—C42—C37	0.3 (4)
C7—C2—C3—C4	−1.8 (4)	C38—C37—C42—C41	−0.9 (4)
C1—C2—C3—C4	176.9 (3)	C36—C37—C42—C41	178.8 (2)
C2—C3—C4—C5	−0.3 (5)	Mn1—O17—C43—O18	42.8 (5)
C3—C4—C5—C6	1.7 (5)	Mn1—O17—C43—C44	−137.4 (3)
C4—C5—C6—C7	−0.9 (5)	Mn5—O18—C43—O17	−16.1 (4)
Mn3—O3—C7—C2	−16.7 (5)	Mn5—O18—C43—C44	164.12 (18)
Mn3—O3—C7—C6	166.4 (2)	O17—C43—C44—C45	18.1 (4)
C3—C2—C7—O3	−174.3 (3)	O18—C43—C44—C45	−162.1 (3)
C1—C2—C7—O3	7.0 (4)	O17—C43—C44—C49	−163.8 (3)
C3—C2—C7—C6	2.6 (4)	O18—C43—C44—C49	16.0 (4)
C1—C2—C7—C6	−176.1 (3)	C49—C44—C45—C46	0.2 (4)
C5—C6—C7—O3	175.9 (3)	C43—C44—C45—C46	178.3 (3)
C5—C6—C7—C2	−1.2 (5)	C44—C45—C46—C47	1.7 (5)
Mn3—O5—C8—N2	−5.5 (3)	C44—C45—C46—Cl3	−178.6 (2)
Mn3—O5—C8—C9	175.6 (2)	C45—C46—C47—C48	−1.8 (5)
O4—N2—C8—O5	2.5 (4)	Cl3—C46—C47—C48	178.5 (3)
Mn4—N2—C8—O5	166.5 (2)	C46—C47—C48—C49	0.0 (5)
O4—N2—C8—C9	−178.6 (2)	C47—C48—C49—C44	1.9 (5)
Mn4—N2—C8—C9	−14.7 (4)	C45—C44—C49—C48	−2.0 (4)
O5—C8—C9—C10	6.6 (4)	C43—C44—C49—C48	180.0 (3)
N2—C8—C9—C10	−172.2 (3)	Mn3—O23—C50—N5	−176.9 (2)
O5—C8—C9—C14	−174.9 (3)	C51—N5—C50—O23	0.6 (5)
N2—C8—C9—C14	6.3 (4)	C52—N5—C50—O23	175.9 (4)
C14—C9—C10—C11	−0.6 (6)	C54—N6—C53—O24	−1.9 (5)
C8—C9—C10—C11	178.0 (4)	C55—N6—C53—O24	−177.9 (3)
C9—C10—C11—C12	0.7 (7)	C57—N7—C56—O25	−5.2 (9)
C10—C11—C12—C13	0.1 (8)	C58—N7—C56—O25	−177.5 (6)
C11—C12—C13—C14	−1.0 (7)	C60—N8—C59—O26	0.1 (6)
Mn4—O6—C14—C9	−0.4 (4)	C61—N8—C59—O26	177.3 (4)
Mn4—O6—C14—C13	179.6 (2)	O27—C62—N9—C63	0.6 (8)
C10—C9—C14—O6	179.8 (3)	O27—C62—N9—C64	−176.8 (9)
C8—C9—C14—O6	1.3 (5)	O27B—C62B—N9B—C64B	−174 (3)
C10—C9—C14—C13	−0.3 (4)	O27B—C62B—N9B—C63B	5 (3)
C8—C9—C14—C13	−178.7 (3)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O19—H19A···O24	0.80 (2)	2.00 (3)	2.749 (3)	155 (5)
O19—H19B···O27	0.83 (2)	2.03 (3)	2.826 (7)	161 (5)
O20—H20A···O24	0.83 (2)	2.00 (3)	2.788 (3)	160 (5)
O20—H20B···O25	0.86 (2)	1.96 (3)	2.751 (4)	153 (4)
O21—H21A···O26	0.83 (2)	1.96 (3)	2.737 (3)	155 (5)
O21—H21B···O25	0.86 (2)	2.10 (4)	2.787 (3)	136 (4)
O22—H22A···O26	0.84 (2)	1.93 (3)	2.729 (3)	158 (5)
O22—H22B···O27	0.84 (2)	1.90 (3)	2.705 (6)	160 (5)
O28—H28A···Cl3^i	0.92 (2)	2.96 (2)	3.876 (5)	171 (6)
O28—H28B···O9	0.90 (2)	2.14 (2)	3.019 (5)	165 (8)

Symmetry code: (i) x−1, y, z.