Synthesis and crystal structure of a penta­copper(II) 12-metallacrown-4: cis-di­aqua­tetra­kis­(di­methyl­formamide-κO)manganese(II) tetra­kis­(μ₃-N,2-dioxido­benzene-1-carboximidate)penta­copper(II) di­methyl­formamide monosolvate

The title compound [Mn(OH₂)₂(C₃H₇NO)₄][Cu₅(C₇H₄NO₃)₄]·C₃H₇NO or cis-[Mn(H₂O)₂(DMF)₄]{Cu[12-MC_Cu(II)N(shi)-4]}·DMF, where MC is metallacrown, shi³⁻ is salicyl­hydroximate, and DMF is N,N-di­methyl­formamide, consists of a penta­copper(II) 12-metallacrown-4 anion that is charged-balanced with the cis-[Mn(DMF)₄(OH₂)₂]²⁺ cation. In the {Cu[12-MC_Cu(II)N(shi)-4]}²⁻ anion, all four Cu^II ions of the metallacrown ring and the one Cu^II ion of the central cavity are four-coordinate with a square-planar geometry. The Mn^II counter-cation is six-coordinate with an octa­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean [sigma](N-C) = 0.006 Å
• Disorder in main residue
• R factor = 0.065
• wR factor = 0.143
• Data-to-parameter ratio = 24.9

checkCIF/PLATON results

No syntax errors found



Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -2.181
            Test value =     -2.175
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       2.44 eA-3
PLAT223_ALERT_4_C Solv./Anion  Resd 3  H   Ueq(max)/Ueq(min) Range        4.5 Ratio
PLAT242_ALERT_2_C Low    'MainMol' Ueq as Compared to Neighbors of         N6 Check
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H33A     ..H27B     .       2.08 Ang.
                                                1-x,1-y,1-z  =      3_666 Check
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.488 Report
PLAT910_ALERT_3_C Missing # of FCF Reflection(s) Below Theta(Min).         10 Note
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         31 Report
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.72A   From C22             2.16 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.67A   From C8              1.99 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.52A   From C8              1.99 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.66A   From C15             1.94 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.61A   From C1              1.73 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.62A   From Cu2             1.52 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.54A   From Cu6            -1.89 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.52A   From Cu2            -1.87 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  1.25A   From C35            -1.57 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.62A   From Cu2            -1.55 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Cu2       1.10 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H20              -0.32 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H24              -0.31 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H25B             -0.32 eA-3

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite        102 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         97 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      29.76 Why ?
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          2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          2 Report
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        98% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )        98% Note
PLAT432_ALERT_2_G Short Inter X...Y Contact  O12      ..C35              3.01 Ang.
                                                   x,-1+y,z  =      1_545 Check
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............       1810 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600       1126 Note
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          2 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  23 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

---

Computing details

Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT(Bruker, 2016); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015), SHELXLE Rev859 (Hübschle et al., 2011); molecular graphics: Mercury (Macrae et al., 2020); software used to prepare material for publication: publCIF (Westrip, 2010).

cis-Diaquatetrakis(dimethylformamide-κO)manganese(II) tetrakis(µ₃-N,2-dioxidobenzene-1-carboximidate)pentacopper(II) dimethylformamide monosolvate

Crystal data

[Mn(C3H7NO)4(H2O)2][Cu5(C7H4NO3)4]·C3H7NO	F(000) = 2792
Mr = 1374.60	Dx = 1.739 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 19.0669 (9) Å	Cell parameters from 9700 reflections
b = 14.2943 (6) Å	θ = 2.8–38.6°
c = 19.3450 (8) Å	µ = 2.30 mm^−1
β = 95.1476 (18)°	T = 100 K
V = 5251.2 (4) Å^3	Block, dark green
Z = 4	0.45 × 0.41 × 0.25 mm

Data collection

Bruker AXS D8 Quest CMOS diffractometer	28700 independent reflections
Radiation source: sealed tube X-ray source	18767 reflections with I > 2σ(I)
Triumph curved graphite crystal monochromator	Rint = 0.043
ω and phi scans	θmax = 38.7°, θmin = 2.7°
Absorption correction: multi-scan (SADABS2016/2; Krause et al., 2015)	h = −33→33
Tmin = 0.582, Tmax = 0.748	k = −25→25
87027 measured reflections	l = −33→31

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)] = 0.065	Hydrogen site location: mixed
wR(F^2) = 0.143	H atoms treated by a mixture of independent and constrained refinement
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0001P)^2 + 29.7569P] where P = (Fo^2 + 2Fc^2)/3
28700 reflections	(Δ/σ)max = 0.001
1153 parameters	Δρmax = 2.44 e Å^−3
1810 restraints	Δρmin = −2.18 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. Two crystallographically independent metallacrown anions are present in the structure. Both are located on crystallographic inversion centers, with the central of the five copper atoms situated on the inversion center. Both anions exhibit minor main molecule disorder, by an approximate (non- crystallographic) 180 degree rotation. Not disordered are the Mn(DMF)4(H2O)2 cation and a solvate DMF molecule.

The major and minor disordered moieties of both anions were each restrained to have similar geometries. Uij components of ADPs for disordered atoms closer to each other than 1.7 Angstrom were restrained to be similar. Subject to these conditions the occupancy ratio refined to 0.9010 (9) to 0.0990 (9) for the first molecule and 0.9497 (8) to 0.0503 (8) for the second.

Water H atom positions were refined and O-H distances restrained to 0.84 (2) Angstrom.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cu1	1.000000	0.000000	0.500000	0.01188 (8)
Cu2	0.93260 (2)	−0.11523 (3)	0.62324 (2)	0.01279 (7)	0.9010 (9)
O1	0.93764 (10)	−0.00304 (15)	0.57089 (11)	0.0129 (3)	0.9010 (9)
N1	0.87242 (17)	0.0428 (3)	0.5582 (3)	0.0111 (6)	0.9010 (9)
O2	0.83769 (11)	−0.06858 (15)	0.63222 (11)	0.0139 (3)	0.9010 (9)
C1	0.82431 (14)	0.00355 (19)	0.59223 (14)	0.0116 (4)	0.9010 (9)
C2	0.75232 (14)	0.0439 (2)	0.58686 (15)	0.0119 (4)	0.9010 (9)
C3	0.70219 (15)	−0.0011 (2)	0.62449 (15)	0.0154 (5)	0.9010 (9)
H3	0.715606	−0.055972	0.649998	0.019*	0.9010 (9)
C4	0.6337 (2)	0.0320 (3)	0.6257 (2)	0.0175 (7)	0.9010 (9)
H4	0.600872	0.000413	0.651515	0.021*	0.9010 (9)
C5	0.61435 (18)	0.1129 (3)	0.5881 (2)	0.0163 (6)	0.9010 (9)
H5	0.568246	0.137661	0.589364	0.020*	0.9010 (9)
C6	0.66184 (15)	0.1572 (2)	0.54889 (15)	0.0142 (4)	0.9010 (9)
H6	0.647143	0.211457	0.523118	0.017*	0.9010 (9)
C7	0.73162 (14)	0.12434 (19)	0.54601 (14)	0.0121 (4)	0.9010 (9)
O3	0.77261 (11)	0.17166 (15)	0.50602 (11)	0.0136 (3)	0.9010 (9)
Cu3	0.86525 (2)	0.13811 (2)	0.48811 (2)	0.01182 (7)	0.9010 (9)
O4	0.96260 (10)	0.11912 (15)	0.47381 (11)	0.0135 (3)	0.9010 (9)
N2	0.98210 (16)	0.1601 (2)	0.41233 (15)	0.0136 (6)	0.9010 (9)
O5	0.87361 (11)	0.22739 (15)	0.41292 (11)	0.0137 (3)	0.9010 (9)
C8	0.93312 (14)	0.21663 (19)	0.38474 (14)	0.0125 (4)	0.9010 (9)
C9	0.94586 (16)	0.2689 (2)	0.32167 (15)	0.0132 (4)	0.9010 (9)
C10	0.89277 (17)	0.3304 (2)	0.29445 (15)	0.0168 (5)	0.9010 (9)
H10	0.850788	0.335727	0.317159	0.020*	0.9010 (9)
C11	0.8998 (2)	0.3832 (3)	0.2359 (2)	0.0210 (7)	0.9010 (9)
H11	0.862623	0.423050	0.217913	0.025*	0.9010 (9)
C12	0.9626 (3)	0.3775 (4)	0.2031 (3)	0.0236 (8)	0.9010 (9)
H12	0.968674	0.414714	0.163392	0.028*	0.9010 (9)
C13	1.01514 (18)	0.3176 (2)	0.22884 (18)	0.0221 (6)	0.9010 (9)
H13	1.057372	0.314608	0.206328	0.027*	0.9010 (9)
C14	1.00866 (16)	0.2603 (2)	0.28744 (15)	0.0161 (5)	0.9010 (9)
O6	1.06184 (12)	0.20319 (17)	0.30490 (12)	0.0185 (4)	0.9010 (9)
Cu4	0.500000	0.000000	0.500000	0.01170 (8)
Cu5	0.36653 (2)	0.14212 (2)	0.49259 (2)	0.01211 (6)	0.9497 (8)
O7	0.46380 (10)	0.12115 (14)	0.47964 (11)	0.0145 (3)	0.9497 (8)
N3	0.48669 (13)	0.1680 (2)	0.42164 (17)	0.0141 (5)	0.9497 (8)
O8	0.37971 (11)	0.23815 (15)	0.42153 (11)	0.0171 (4)	0.9497 (8)
C15	0.44041 (13)	0.22865 (18)	0.39663 (14)	0.0126 (4)	0.9497 (8)
C16	0.45885 (14)	0.28759 (19)	0.33773 (14)	0.0138 (4)	0.9497 (8)
C17	0.40423 (15)	0.3424 (2)	0.30463 (15)	0.0166 (5)	0.9497 (8)
H17	0.359149	0.341905	0.321939	0.020*	0.9497 (8)
C18	0.41498 (19)	0.3970 (2)	0.2474 (2)	0.0217 (7)	0.9497 (8)
H18	0.377609	0.432908	0.225074	0.026*	0.9497 (8)
C19	0.4820 (2)	0.3984 (5)	0.2231 (2)	0.0221 (7)	0.9497 (8)
H19	0.489739	0.434754	0.183429	0.026*	0.9497 (8)
C20	0.53676 (16)	0.3479 (2)	0.25591 (16)	0.0192 (5)	0.9497 (8)
H20	0.582196	0.352367	0.239636	0.023*	0.9497 (8)
C21	0.52693 (15)	0.28992 (19)	0.31299 (15)	0.0154 (4)	0.9497 (8)
O9	0.58291 (11)	0.24093 (15)	0.33919 (11)	0.0167 (4)	0.9497 (8)
Cu6	0.57576 (2)	0.12989 (2)	0.39086 (2)	0.01213 (6)	0.9497 (8)
O10	0.56539 (10)	0.01070 (13)	0.43250 (10)	0.0125 (3)	0.9497 (8)
N4	0.62916 (14)	−0.0390 (2)	0.4431 (3)	0.0115 (4)	0.9497 (8)
O11	0.66753 (10)	0.07989 (14)	0.37717 (11)	0.0144 (3)	0.9497 (8)
C22	0.67889 (13)	0.00222 (18)	0.41166 (13)	0.0115 (4)	0.9497 (8)
C23	0.74913 (13)	−0.04172 (19)	0.41456 (14)	0.0122 (4)	0.9497 (8)
C24	0.79951 (14)	0.0024 (2)	0.37672 (15)	0.0145 (4)	0.9497 (8)
H24	0.786818	0.058142	0.351927	0.017*	0.9497 (8)
C25	0.86714 (15)	−0.0328 (3)	0.37443 (19)	0.0166 (5)	0.9497 (8)
H25	0.900091	−0.002402	0.348016	0.020*	0.9497 (8)
C26	0.88563 (15)	−0.1144 (2)	0.41205 (17)	0.0173 (5)	0.9497 (8)
H26	0.931656	−0.139508	0.411162	0.021*	0.9497 (8)
C27	0.83747 (14)	−0.1586 (2)	0.45048 (15)	0.0159 (5)	0.9497 (8)
H27	0.851464	−0.213495	0.475762	0.019*	0.9497 (8)
C28	0.76769 (13)	−0.12442 (19)	0.45326 (14)	0.0136 (4)	0.9497 (8)
O12	0.72610 (10)	−0.17222 (15)	0.49136 (11)	0.0159 (4)	0.9497 (8)
Cu2B	1.11148 (18)	0.0603 (2)	0.38816 (17)	0.0151 (7)	0.0990 (9)
O1B	1.0274 (8)	0.0792 (14)	0.4321 (9)	0.018 (2)	0.0990 (9)
N1B	0.9811 (12)	0.146 (2)	0.4009 (14)	0.014 (2)	0.0990 (9)
O2B	1.0686 (8)	0.1604 (13)	0.3283 (9)	0.016 (2)	0.0990 (9)
C1B	1.0078 (9)	0.1843 (15)	0.3481 (11)	0.0136 (19)	0.0990 (9)
C2B	0.9674 (11)	0.2610 (18)	0.3106 (13)	0.016 (2)	0.0990 (9)
C3B	0.9973 (12)	0.3032 (18)	0.2545 (12)	0.018 (2)	0.0990 (9)
H3B	1.044539	0.289257	0.246045	0.022*	0.0990 (9)
C4B	0.958 (2)	0.366 (4)	0.211 (2)	0.022 (3)	0.0990 (9)
H4B	0.973348	0.382693	0.167463	0.027*	0.0990 (9)
C5B	0.895 (2)	0.403 (3)	0.232 (2)	0.020 (3)	0.0990 (9)
H5B	0.872475	0.453475	0.207068	0.024*	0.0990 (9)
C6B	0.8666 (13)	0.3642 (17)	0.2883 (12)	0.018 (3)	0.0990 (9)
H6B	0.823361	0.388191	0.301576	0.021*	0.0990 (9)
C7B	0.8996 (10)	0.2904 (16)	0.3273 (11)	0.016 (2)	0.0990 (9)
O3B	0.8645 (9)	0.2589 (12)	0.3807 (8)	0.015 (2)	0.0990 (9)
Cu3B	0.89646 (17)	0.1672 (2)	0.44622 (18)	0.0156 (6)	0.0990 (9)
O4B	0.9298 (8)	0.0870 (13)	0.5213 (8)	0.016 (2)	0.0990 (9)
N2B	0.8738 (14)	0.055 (4)	0.558 (3)	0.014 (2)	0.0990 (9)
O5B	0.8101 (7)	0.1663 (12)	0.4959 (8)	0.012 (2)	0.0990 (9)
C8B	0.8145 (9)	0.0988 (15)	0.5408 (11)	0.0126 (18)	0.0990 (9)
C9B	0.7503 (9)	0.0747 (16)	0.5741 (12)	0.0117 (19)	0.0990 (9)
C10B	0.6913 (9)	0.1315 (15)	0.5565 (12)	0.013 (2)	0.0990 (9)
H10B	0.694945	0.184109	0.527031	0.015*	0.0990 (9)
C11B	0.6279 (13)	0.110 (3)	0.582 (2)	0.016 (3)	0.0990 (9)
H11B	0.586440	0.143106	0.565392	0.019*	0.0990 (9)
C12B	0.6243 (16)	0.040 (3)	0.633 (2)	0.017 (3)	0.0990 (9)
H12B	0.582932	0.032875	0.656677	0.020*	0.0990 (9)
C13B	0.6816 (10)	−0.0164 (18)	0.6486 (15)	0.020 (3)	0.0990 (9)
H13B	0.676828	−0.068618	0.678149	0.023*	0.0990 (9)
C14B	0.7477 (9)	−0.0004 (15)	0.6220 (12)	0.015 (2)	0.0990 (9)
O6B	0.8013 (9)	−0.0544 (13)	0.6467 (10)	0.017 (2)	0.0990 (9)
Cu5B	0.5982 (4)	−0.1776 (5)	0.5491 (4)	0.0181 (14)	0.0503 (8)
O7B	0.5715 (11)	−0.0883 (18)	0.4778 (15)	0.012 (3)	0.0503 (8)
N3B	0.630 (2)	−0.050 (5)	0.448 (5)	0.013 (2)	0.0503 (8)
O8B	0.6873 (12)	−0.173 (2)	0.5041 (18)	0.017 (3)	0.0503 (8)
C15B	0.6861 (13)	−0.100 (2)	0.464 (2)	0.014 (2)	0.0503 (8)
C16B	0.7516 (13)	−0.075 (2)	0.433 (2)	0.012 (2)	0.0503 (8)
C17B	0.8066 (16)	−0.140 (3)	0.447 (2)	0.014 (2)	0.0503 (8)
H17B	0.798781	−0.195059	0.472320	0.017*	0.0503 (8)
C18B	0.8721 (18)	−0.124 (3)	0.423 (3)	0.016 (3)	0.0503 (8)
H18B	0.909963	−0.166878	0.433122	0.019*	0.0503 (8)
C19B	0.8803 (18)	−0.043 (4)	0.384 (4)	0.016 (3)	0.0503 (8)
H19B	0.925534	−0.028177	0.370588	0.019*	0.0503 (8)
C20B	0.8249 (14)	0.016 (3)	0.365 (2)	0.014 (3)	0.0503 (8)
H20B	0.832841	0.068786	0.337602	0.017*	0.0503 (8)
C21B	0.7566 (13)	0.000 (2)	0.386 (2)	0.013 (2)	0.0503 (8)
O9B	0.7079 (10)	0.065 (2)	0.3686 (18)	0.015 (2)	0.0503 (8)
Cu6B	0.6171 (3)	0.0670 (4)	0.3977 (3)	0.0140 (11)	0.0503 (8)
O10B	0.5253 (11)	0.0771 (18)	0.4283 (18)	0.014 (2)	0.0503 (8)
N4B	0.499 (2)	0.169 (3)	0.422 (3)	0.013 (2)	0.0503 (8)
O11B	0.5872 (13)	0.1851 (17)	0.3533 (17)	0.014 (3)	0.0503 (8)
C22B	0.5238 (15)	0.206 (2)	0.366 (2)	0.013 (2)	0.0503 (8)
C23B	0.4866 (17)	0.285 (3)	0.330 (2)	0.015 (2)	0.0503 (8)
C24B	0.522 (2)	0.330 (3)	0.279 (2)	0.017 (2)	0.0503 (8)
H24B	0.569923	0.316021	0.275208	0.020*	0.0503 (8)
C25B	0.488 (4)	0.394 (9)	0.234 (5)	0.020 (3)	0.0503 (8)
H25B	0.509485	0.418379	0.195293	0.024*	0.0503 (8)
C26B	0.419 (3)	0.422 (5)	0.247 (3)	0.021 (3)	0.0503 (8)
H26B	0.394347	0.465332	0.216809	0.025*	0.0503 (8)
C27B	0.387 (2)	0.387 (3)	0.303 (2)	0.021 (3)	0.0503 (8)
H27B	0.344128	0.413036	0.314445	0.025*	0.0503 (8)
C28B	0.4181 (17)	0.313 (3)	0.345 (2)	0.017 (2)	0.0503 (8)
O12B	0.3842 (16)	0.286 (3)	0.3987 (17)	0.016 (3)	0.0503 (8)
C29	0.58473 (18)	0.5419 (2)	0.45772 (18)	0.0263 (6)
H29	0.598215	0.556341	0.504979	0.032*
C30	0.5058 (2)	0.5667 (4)	0.3558 (2)	0.0458 (11)
H30A	0.499783	0.626894	0.331718	0.069*
H30B	0.461097	0.532462	0.351376	0.069*
H30C	0.541908	0.529930	0.335133	0.069*
C31	0.4857 (2)	0.6472 (3)	0.4664 (3)	0.0419 (10)
H31A	0.493158	0.711397	0.450845	0.063*
H31B	0.500490	0.642121	0.516080	0.063*
H31C	0.435621	0.631332	0.458142	0.063*
C32	0.74497 (18)	0.3618 (2)	0.58878 (16)	0.0227 (5)
H32	0.777172	0.323690	0.566730	0.027*
C33	0.6892 (3)	0.3988 (6)	0.6927 (2)	0.075 (2)
H33A	0.665826	0.445893	0.661825	0.112*
H33B	0.714479	0.429880	0.732630	0.112*
H33C	0.653897	0.356164	0.708838	0.112*
C34	0.7762 (3)	0.2693 (3)	0.6914 (2)	0.0387 (9)
H34A	0.742553	0.220454	0.701746	0.058*
H34B	0.800563	0.292273	0.734884	0.058*
H34C	0.810620	0.243354	0.662021	0.058*
C35	0.75700 (17)	0.6276 (2)	0.53074 (16)	0.0208 (5)
H35	0.710755	0.650430	0.534728	0.025*
C36	0.8771 (2)	0.6121 (4)	0.5799 (2)	0.0456 (11)
H36A	0.881711	0.579999	0.535730	0.068*
H36B	0.888563	0.568592	0.618356	0.068*
H36C	0.909573	0.665410	0.584156	0.068*
C37	0.78793 (19)	0.6978 (3)	0.64266 (19)	0.0305 (7)
H37A	0.821025	0.749865	0.650914	0.046*
H37B	0.791271	0.656399	0.683221	0.046*
H37C	0.739874	0.722243	0.634735	0.046*
C38	0.7762 (2)	0.5562 (3)	0.30981 (18)	0.0320 (7)
H38	0.818999	0.544599	0.289661	0.038*
C39	0.6864 (2)	0.6694 (3)	0.3355 (3)	0.0426 (10)
H39A	0.652816	0.696108	0.299528	0.064*
H39B	0.697726	0.715999	0.371940	0.064*
H39C	0.665538	0.614152	0.355611	0.064*
C40	0.7863 (3)	0.7156 (3)	0.2692 (2)	0.0411 (10)
H40A	0.830634	0.691374	0.254269	0.062*
H40B	0.796246	0.768504	0.300784	0.062*
H40C	0.756005	0.736452	0.228507	0.062*
C41	0.9701 (2)	0.5292 (3)	0.3821 (2)	0.0357 (8)
H41	0.966755	0.476397	0.352148	0.043*
C42	1.0251 (3)	0.6804 (3)	0.4111 (3)	0.0452 (10)
H42A	1.072249	0.676404	0.435695	0.068*
H42B	0.989763	0.681872	0.444855	0.068*
H42C	1.021508	0.737459	0.382967	0.068*
C43	1.0527 (3)	0.5938 (4)	0.3057 (3)	0.0506 (12)
H43A	1.037418	0.538532	0.278324	0.076*
H43B	1.103051	0.588642	0.320481	0.076*
H43C	1.044206	0.650101	0.277271	0.076*
N5	0.52711 (15)	0.5827 (2)	0.42772 (16)	0.0258 (5)
N6	0.73860 (16)	0.3463 (2)	0.65531 (14)	0.0285 (6)
N7	0.80522 (14)	0.64533 (19)	0.58180 (15)	0.0231 (5)
N8	0.75091 (17)	0.6422 (2)	0.30472 (16)	0.0283 (6)
N9	1.01309 (17)	0.5998 (2)	0.36654 (19)	0.0338 (7)
O13	0.62166 (13)	0.48689 (18)	0.42845 (15)	0.0299 (5)
O14	0.71231 (13)	0.42205 (18)	0.55295 (12)	0.0248 (4)
O15	0.76761 (14)	0.58292 (17)	0.47750 (13)	0.0265 (5)
O16	0.74914 (17)	0.48880 (18)	0.33857 (13)	0.0333 (6)
O17	0.93532 (18)	0.5286 (2)	0.4319 (2)	0.0508 (9)
O18	0.70585 (12)	0.30438 (16)	0.41214 (13)	0.0232 (4)
H18C	0.728 (2)	0.259 (2)	0.428 (2)	0.035*
H18D	0.6671 (15)	0.293 (3)	0.390 (2)	0.035*
O19	0.83912 (12)	0.39926 (16)	0.46351 (13)	0.0218 (4)
H19C	0.849 (2)	0.351 (2)	0.442 (2)	0.033*
H19D	0.8702 (19)	0.439 (3)	0.456 (2)	0.033*
Mn1	0.73098 (2)	0.44759 (3)	0.44234 (2)	0.01756 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cu1	0.01194 (17)	0.01244 (17)	0.01186 (17)	0.00303 (14)	0.00427 (13)	0.00407 (14)
Cu2	0.01307 (14)	0.01378 (14)	0.01206 (14)	0.00336 (11)	0.00406 (11)	0.00473 (11)
O1	0.0107 (7)	0.0147 (8)	0.0136 (8)	0.0052 (6)	0.0022 (6)	0.0056 (7)
N1	0.0111 (9)	0.0109 (15)	0.0117 (9)	0.0024 (8)	0.0035 (8)	0.0028 (11)
O2	0.0136 (8)	0.0142 (8)	0.0145 (9)	0.0019 (7)	0.0043 (7)	0.0042 (7)
C1	0.0112 (9)	0.0130 (10)	0.0111 (9)	0.0020 (8)	0.0044 (8)	0.0006 (8)
C2	0.0098 (9)	0.0143 (11)	0.0118 (10)	0.0023 (8)	0.0020 (8)	0.0006 (9)
C3	0.0147 (11)	0.0166 (11)	0.0155 (11)	0.0009 (9)	0.0039 (9)	0.0036 (9)
C4	0.0133 (13)	0.0223 (15)	0.0177 (15)	0.0033 (10)	0.0059 (10)	0.0021 (12)
C5	0.0105 (12)	0.0219 (13)	0.0170 (13)	0.0017 (11)	0.0046 (10)	−0.0007 (11)
C6	0.0124 (10)	0.0169 (11)	0.0133 (11)	0.0028 (9)	0.0015 (8)	0.0008 (9)
C7	0.0116 (9)	0.0131 (10)	0.0117 (10)	0.0007 (8)	0.0022 (8)	−0.0013 (8)
O3	0.0124 (8)	0.0133 (8)	0.0156 (9)	0.0028 (6)	0.0048 (7)	0.0028 (7)
Cu3	0.01186 (13)	0.01167 (13)	0.01247 (14)	0.00279 (11)	0.00411 (11)	0.00333 (11)
O4	0.0131 (8)	0.0153 (8)	0.0132 (8)	0.0042 (6)	0.0065 (6)	0.0065 (7)
N2	0.0132 (9)	0.0143 (12)	0.0138 (12)	0.0026 (8)	0.0045 (8)	0.0041 (9)
O5	0.0136 (8)	0.0125 (8)	0.0156 (9)	0.0033 (6)	0.0042 (7)	0.0042 (7)
C8	0.0128 (10)	0.0123 (10)	0.0127 (10)	0.0026 (8)	0.0024 (8)	0.0019 (8)
C9	0.0154 (11)	0.0124 (10)	0.0120 (10)	0.0012 (9)	0.0024 (8)	0.0034 (8)
C10	0.0214 (12)	0.0158 (11)	0.0134 (11)	0.0037 (10)	0.0024 (9)	0.0019 (9)
C11	0.0271 (15)	0.0201 (18)	0.0156 (13)	0.0083 (13)	0.0018 (11)	0.0068 (12)
C12	0.0304 (16)	0.024 (2)	0.0168 (16)	0.0056 (15)	0.0060 (12)	0.0094 (12)
C13	0.0239 (14)	0.0229 (14)	0.0201 (13)	0.0037 (11)	0.0054 (11)	0.0089 (11)
C14	0.0177 (11)	0.0159 (11)	0.0147 (11)	0.0021 (9)	0.0018 (9)	0.0058 (9)
O6	0.0169 (9)	0.0208 (10)	0.0180 (10)	0.0052 (8)	0.0037 (7)	0.0114 (8)
Cu4	0.01144 (16)	0.01056 (16)	0.01369 (18)	0.00205 (13)	0.00444 (14)	0.00307 (14)
Cu5	0.01072 (12)	0.01202 (13)	0.01408 (14)	0.00163 (10)	0.00377 (10)	0.00281 (11)
O7	0.0128 (7)	0.0136 (8)	0.0182 (9)	0.0037 (6)	0.0063 (6)	0.0064 (7)
N3	0.0106 (10)	0.0137 (9)	0.0190 (10)	0.0021 (8)	0.0063 (9)	0.0061 (8)
O8	0.0137 (8)	0.0176 (9)	0.0208 (9)	0.0029 (7)	0.0065 (7)	0.0077 (8)
C15	0.0121 (9)	0.0124 (9)	0.0135 (10)	0.0011 (7)	0.0024 (8)	0.0024 (8)
C16	0.0142 (10)	0.0146 (10)	0.0129 (10)	0.0010 (8)	0.0031 (8)	0.0027 (8)
C17	0.0140 (10)	0.0193 (11)	0.0167 (11)	0.0034 (9)	0.0018 (9)	0.0051 (9)
C18	0.0217 (13)	0.0238 (15)	0.0195 (12)	0.0049 (12)	0.0012 (10)	0.0100 (12)
C19	0.0242 (14)	0.0262 (15)	0.0166 (18)	0.0055 (12)	0.0062 (13)	0.0101 (13)
C20	0.0201 (12)	0.0199 (12)	0.0183 (12)	0.0059 (9)	0.0061 (10)	0.0098 (10)
C21	0.0176 (11)	0.0131 (10)	0.0158 (11)	0.0009 (8)	0.0027 (9)	0.0031 (8)
O9	0.0144 (8)	0.0153 (8)	0.0205 (9)	0.0027 (7)	0.0029 (7)	0.0077 (7)
Cu6	0.01220 (13)	0.01163 (13)	0.01306 (13)	0.00194 (10)	0.00392 (10)	0.00294 (11)
O10	0.0103 (7)	0.0125 (7)	0.0152 (8)	0.0043 (6)	0.0035 (6)	0.0042 (6)
N4	0.0092 (8)	0.0110 (11)	0.0148 (11)	0.0026 (7)	0.0034 (7)	0.0019 (8)
O11	0.0133 (8)	0.0147 (8)	0.0158 (8)	0.0029 (6)	0.0044 (6)	0.0037 (7)
C22	0.0107 (9)	0.0139 (9)	0.0103 (9)	0.0011 (7)	0.0037 (7)	0.0001 (8)
C23	0.0108 (9)	0.0138 (10)	0.0121 (10)	0.0011 (7)	0.0024 (7)	0.0007 (8)
C24	0.0128 (10)	0.0151 (10)	0.0162 (11)	−0.0004 (8)	0.0042 (8)	0.0011 (9)
C25	0.0122 (11)	0.0193 (12)	0.0191 (15)	0.0000 (10)	0.0058 (11)	−0.0001 (10)
C26	0.0115 (10)	0.0206 (12)	0.0206 (13)	0.0003 (9)	0.0055 (9)	0.0002 (10)
C27	0.0124 (10)	0.0183 (11)	0.0174 (11)	0.0035 (8)	0.0030 (9)	0.0017 (9)
C28	0.0118 (9)	0.0144 (10)	0.0150 (10)	0.0010 (8)	0.0037 (8)	−0.0003 (8)
O12	0.0110 (7)	0.0162 (8)	0.0213 (9)	0.0030 (6)	0.0061 (7)	0.0058 (7)
Cu2B	0.0154 (13)	0.0172 (14)	0.0129 (13)	0.0043 (11)	0.0018 (10)	0.0038 (11)
O1B	0.018 (4)	0.022 (4)	0.016 (4)	0.003 (4)	0.010 (4)	0.008 (4)
N1B	0.015 (4)	0.014 (4)	0.014 (4)	0.002 (4)	0.004 (4)	0.008 (4)
O2B	0.014 (4)	0.020 (4)	0.015 (4)	0.004 (4)	0.003 (4)	0.007 (4)
C1B	0.013 (3)	0.014 (3)	0.014 (3)	0.003 (3)	0.004 (3)	0.006 (3)
C2B	0.018 (4)	0.016 (4)	0.015 (4)	0.004 (4)	0.001 (3)	0.004 (3)
C3B	0.021 (4)	0.019 (4)	0.014 (4)	0.000 (4)	0.006 (4)	0.008 (4)
C4B	0.029 (5)	0.021 (5)	0.016 (5)	0.003 (5)	0.002 (4)	0.008 (4)
C5B	0.025 (5)	0.019 (5)	0.015 (5)	0.005 (5)	0.001 (4)	0.006 (4)
C6B	0.020 (5)	0.018 (5)	0.015 (5)	0.011 (5)	−0.002 (5)	0.002 (5)
C7B	0.016 (4)	0.015 (4)	0.016 (4)	0.006 (4)	−0.001 (4)	0.001 (4)
O3B	0.015 (4)	0.015 (4)	0.014 (4)	0.003 (4)	0.004 (4)	0.005 (4)
Cu3B	0.0142 (12)	0.0160 (13)	0.0174 (14)	0.0048 (10)	0.0053 (10)	0.0035 (11)
O4B	0.013 (4)	0.017 (4)	0.019 (4)	0.006 (3)	0.002 (3)	0.003 (4)
N2B	0.011 (4)	0.015 (4)	0.015 (4)	0.003 (4)	0.002 (4)	0.001 (4)
O5B	0.012 (4)	0.014 (4)	0.013 (4)	0.006 (4)	0.004 (4)	0.001 (4)
C8B	0.012 (3)	0.015 (3)	0.012 (3)	0.003 (3)	0.004 (3)	0.001 (3)
C9B	0.010 (3)	0.013 (4)	0.012 (3)	0.005 (3)	0.003 (3)	0.002 (3)
C10B	0.008 (4)	0.015 (4)	0.014 (4)	0.000 (4)	0.000 (3)	0.002 (4)
C11B	0.012 (5)	0.021 (4)	0.015 (5)	0.002 (4)	0.004 (4)	−0.002 (4)
C12B	0.014 (5)	0.019 (5)	0.018 (5)	0.002 (4)	0.003 (4)	0.000 (5)
C13B	0.018 (5)	0.021 (5)	0.020 (5)	−0.001 (5)	0.004 (5)	0.003 (5)
C14B	0.014 (4)	0.017 (4)	0.013 (4)	0.001 (4)	0.004 (4)	0.002 (4)
O6B	0.017 (4)	0.019 (4)	0.015 (4)	0.000 (4)	−0.001 (4)	0.007 (4)
Cu5B	0.016 (3)	0.018 (3)	0.021 (3)	0.008 (2)	0.008 (2)	0.000 (2)
O7B	0.008 (5)	0.013 (5)	0.016 (5)	0.004 (5)	0.002 (5)	0.001 (5)
N3B	0.010 (4)	0.015 (4)	0.016 (4)	0.003 (4)	0.003 (4)	0.001 (4)
O8B	0.013 (6)	0.016 (6)	0.021 (6)	0.007 (5)	0.001 (6)	0.003 (6)
C15B	0.011 (4)	0.015 (4)	0.016 (4)	0.001 (4)	0.003 (4)	0.001 (4)
C16B	0.010 (4)	0.013 (4)	0.014 (4)	0.002 (4)	0.004 (4)	0.002 (4)
C17B	0.010 (4)	0.015 (4)	0.017 (4)	0.002 (4)	0.003 (4)	0.003 (4)
C18B	0.011 (5)	0.017 (5)	0.018 (5)	0.003 (5)	0.004 (5)	−0.001 (5)
C19B	0.011 (5)	0.018 (5)	0.019 (5)	0.000 (5)	0.004 (5)	0.000 (5)
C20B	0.011 (5)	0.018 (5)	0.015 (5)	−0.002 (5)	0.006 (5)	−0.001 (5)
C21B	0.012 (4)	0.014 (4)	0.014 (4)	−0.002 (4)	0.004 (4)	0.000 (4)
O9B	0.013 (4)	0.016 (4)	0.016 (4)	−0.001 (4)	0.001 (4)	0.003 (4)
Cu6B	0.011 (2)	0.015 (2)	0.017 (2)	0.0027 (17)	0.0020 (17)	0.0016 (18)
O10B	0.013 (4)	0.012 (4)	0.017 (4)	0.003 (4)	0.003 (4)	0.003 (4)
N4B	0.013 (4)	0.012 (4)	0.015 (4)	0.002 (4)	0.004 (4)	0.006 (4)
O11B	0.013 (5)	0.011 (5)	0.017 (5)	−0.002 (5)	0.005 (5)	0.004 (5)
C22B	0.013 (3)	0.012 (3)	0.014 (3)	0.001 (3)	0.005 (3)	0.005 (3)
C23B	0.015 (4)	0.015 (4)	0.015 (4)	0.001 (4)	0.003 (4)	0.005 (4)
C24B	0.018 (4)	0.019 (4)	0.014 (4)	0.001 (4)	0.007 (4)	0.006 (4)
C25B	0.022 (5)	0.023 (5)	0.017 (5)	0.002 (5)	0.005 (5)	0.009 (5)
C26B	0.019 (5)	0.024 (5)	0.019 (5)	0.003 (5)	0.001 (5)	0.008 (5)
C27B	0.020 (5)	0.023 (5)	0.019 (5)	0.001 (5)	−0.001 (5)	0.006 (5)
C28B	0.016 (4)	0.019 (4)	0.016 (4)	0.000 (4)	0.000 (4)	0.004 (4)
O12B	0.015 (5)	0.018 (5)	0.018 (5)	0.000 (5)	0.008 (5)	0.003 (5)
C29	0.0243 (14)	0.0280 (15)	0.0260 (15)	−0.0008 (12)	−0.0020 (11)	0.0028 (12)
C30	0.039 (2)	0.060 (3)	0.036 (2)	0.018 (2)	−0.0092 (17)	−0.002 (2)
C31	0.037 (2)	0.0294 (18)	0.061 (3)	0.0047 (15)	0.0089 (19)	−0.0162 (19)
C32	0.0326 (15)	0.0191 (12)	0.0171 (12)	−0.0015 (11)	0.0066 (11)	0.0000 (10)
C33	0.054 (3)	0.151 (7)	0.0213 (18)	0.050 (4)	0.0117 (19)	0.013 (3)
C34	0.055 (3)	0.0336 (19)	0.0257 (17)	−0.0055 (17)	−0.0032 (16)	0.0117 (15)
C35	0.0250 (13)	0.0130 (10)	0.0245 (13)	−0.0002 (9)	0.0027 (10)	0.0010 (10)
C36	0.0292 (18)	0.066 (3)	0.041 (2)	0.0180 (19)	−0.0015 (16)	−0.012 (2)
C37	0.0275 (15)	0.0373 (18)	0.0272 (16)	−0.0010 (13)	0.0052 (12)	−0.0123 (14)
C38	0.047 (2)	0.0276 (16)	0.0217 (14)	0.0048 (15)	0.0063 (14)	0.0006 (12)
C39	0.037 (2)	0.041 (2)	0.052 (3)	0.0086 (17)	0.0178 (18)	0.024 (2)
C40	0.055 (3)	0.0300 (18)	0.042 (2)	−0.0052 (17)	0.0205 (19)	0.0083 (16)
C41	0.0292 (17)	0.0345 (19)	0.044 (2)	−0.0054 (14)	0.0054 (15)	−0.0069 (17)
C42	0.049 (3)	0.0293 (19)	0.057 (3)	−0.0010 (18)	0.005 (2)	−0.0033 (19)
C43	0.059 (3)	0.047 (3)	0.049 (3)	−0.005 (2)	0.019 (2)	0.011 (2)
N5	0.0238 (12)	0.0210 (11)	0.0321 (14)	0.0043 (9)	0.0003 (10)	−0.0048 (11)
N6	0.0300 (14)	0.0401 (16)	0.0149 (11)	−0.0027 (12)	0.0000 (10)	0.0039 (11)
N7	0.0221 (11)	0.0226 (11)	0.0246 (12)	0.0035 (9)	0.0015 (9)	−0.0048 (10)
N8	0.0342 (15)	0.0257 (13)	0.0256 (13)	−0.0023 (11)	0.0060 (11)	0.0063 (11)
N9	0.0285 (14)	0.0339 (16)	0.0392 (17)	−0.0015 (12)	0.0033 (13)	0.0031 (14)
O13	0.0217 (10)	0.0291 (12)	0.0383 (14)	0.0060 (9)	0.0000 (10)	0.0038 (11)
O14	0.0294 (11)	0.0281 (11)	0.0171 (9)	0.0044 (9)	0.0037 (8)	0.0010 (8)
O15	0.0379 (13)	0.0190 (10)	0.0226 (11)	−0.0026 (9)	0.0029 (9)	−0.0014 (8)
O16	0.0580 (18)	0.0235 (11)	0.0185 (10)	−0.0016 (11)	0.0049 (11)	0.0034 (9)
O17	0.0419 (17)	0.0467 (18)	0.068 (2)	−0.0145 (14)	0.0273 (16)	−0.0118 (17)
O18	0.0238 (10)	0.0173 (9)	0.0271 (11)	−0.0008 (8)	−0.0059 (8)	0.0037 (8)
O19	0.0211 (9)	0.0178 (9)	0.0269 (11)	0.0012 (7)	0.0051 (8)	−0.0014 (8)
Mn1	0.02177 (19)	0.01436 (16)	0.01645 (18)	0.00213 (14)	0.00120 (14)	0.00085 (14)

Geometric parameters (Å, º)

Cu1—O1B	1.845 (15)	O5B—C8B	1.297 (16)
Cu1—O1B^i	1.845 (15)	C8B—C9B	1.473 (15)
Cu1—O1^i	1.8945 (19)	C9B—C10B	1.405 (16)
Cu1—O1	1.8945 (19)	C9B—C14B	1.422 (16)
Cu1—O4	1.897 (2)	C10B—C11B	1.381 (18)
Cu1—O4^i	1.897 (2)	C10B—H10B	0.9500
Cu1—O4B^i	1.899 (16)	C11B—C12B	1.412 (19)
Cu1—O4B	1.899 (16)	C11B—H11B	0.9500
Cu2—O6^i	1.870 (2)	C12B—C13B	1.372 (18)
Cu2—O1	1.904 (2)	C12B—H12B	0.9500
Cu2—N2^i	1.932 (3)	C13B—C14B	1.423 (17)
Cu2—O2	1.951 (2)	C13B—H13B	0.9500
O1—N1	1.408 (4)	C14B—O6B	1.334 (16)
N1—C1	1.304 (4)	Cu5B—O12B^ii	1.86 (3)
N1—Cu3	1.918 (3)	Cu5B—O7B	1.914 (16)
O2—C1	1.300 (3)	Cu5B—O8B	1.978 (17)
C1—C2	1.484 (4)	Cu5B—N4B^ii	1.99 (3)
C2—C3	1.407 (4)	O7B—N3B	1.418 (18)
C2—C7	1.431 (4)	N3B—C15B	1.302 (17)
C3—C4	1.391 (4)	N3B—Cu6B	1.935 (15)
C3—H3	0.9500	O8B—C15B	1.297 (17)
C4—C5	1.398 (5)	C15B—C16B	1.480 (16)
C4—H4	0.9500	C16B—C17B	1.406 (18)
C5—C6	1.385 (4)	C16B—C21B	1.421 (17)
C5—H5	0.9500	C17B—C18B	1.385 (19)
C6—C7	1.417 (4)	C17B—H17B	0.9500
C6—H6	0.9500	C18B—C19B	1.399 (19)
C7—O3	1.332 (3)	C18B—H18B	0.9500
O3—Cu3	1.892 (2)	C19B—C20B	1.373 (19)
Cu3—O4	1.920 (2)	C19B—H19B	0.9500
Cu3—O5	1.952 (2)	C20B—C21B	1.411 (18)
O4—N2	1.405 (3)	C20B—H20B	0.9500
N2—C8	1.312 (4)	C21B—O9B	1.335 (17)
O5—C8	1.311 (3)	O9B—Cu6B	1.868 (15)
C8—C9	1.469 (4)	Cu6B—O10B	1.903 (16)
C9—C10	1.407 (4)	Cu6B—O11B	1.955 (15)
C9—C14	1.425 (4)	O10B—N4B	1.413 (19)
C10—C11	1.377 (5)	N4B—C22B	1.319 (19)
C10—H10	0.9500	O11B—C22B	1.292 (18)
C11—C12	1.408 (5)	C22B—C23B	1.465 (16)
C11—H11	0.9500	C23B—C24B	1.400 (18)
C12—C13	1.377 (5)	C23B—C28B	1.419 (17)
C12—H12	0.9500	C24B—C25B	1.393 (19)
C13—C14	1.413 (4)	C24B—H24B	0.9500
C13—H13	0.9500	C25B—C26B	1.408 (19)
C14—O6	1.322 (4)	C25B—H25B	0.9500
Cu4—O10B^ii	1.87 (2)	C26B—C27B	1.386 (19)
Cu4—O10B	1.87 (2)	C26B—H26B	0.9500
Cu4—O10^ii	1.8908 (18)	C27B—C28B	1.424 (18)
Cu4—O10	1.8908 (18)	C27B—H27B	0.9500
Cu4—O7^ii	1.8925 (19)	C28B—O12B	1.331 (18)
Cu4—O7	1.8926 (19)	C29—O13	1.227 (4)
Cu4—O7B^ii	1.93 (2)	C29—N5	1.330 (4)
Cu4—O7B	1.93 (2)	C29—H29	0.9500
Cu5—O12^ii	1.8706 (19)	C30—N5	1.432 (5)
Cu5—O7	1.9173 (19)	C30—H30A	0.9800
Cu5—N4^ii	1.926 (2)	C30—H30B	0.9800
Cu5—O8	1.975 (2)	C30—H30C	0.9800
O7—N3	1.409 (3)	C31—N5	1.463 (5)
N3—C15	1.299 (4)	C31—H31A	0.9800
N3—Cu6	1.928 (2)	C31—H31B	0.9800
O8—C15	1.300 (3)	C31—H31C	0.9800
C15—C16	1.484 (4)	C32—O14	1.238 (4)
C16—C17	1.411 (4)	C32—N6	1.322 (4)
C16—C21	1.424 (4)	C32—H32	0.9500
C17—C18	1.384 (4)	C33—N6	1.447 (6)
C17—H17	0.9500	C33—H33A	0.9800
C18—C19	1.400 (5)	C33—H33B	0.9800
C18—H18	0.9500	C33—H33C	0.9800
C19—C20	1.377 (4)	C34—N6	1.457 (5)
C19—H19	0.9500	C34—H34A	0.9800
C20—C21	1.407 (4)	C34—H34B	0.9800
C20—H20	0.9500	C34—H34C	0.9800
C21—O9	1.338 (3)	C35—O15	1.244 (4)
O9—Cu6	1.887 (2)	C35—N7	1.313 (4)
Cu6—O10	1.9024 (19)	C35—H35	0.9500
Cu6—O11	1.9301 (19)	C36—N7	1.455 (5)
O10—N4	1.408 (3)	C36—H36A	0.9800
N4—C22	1.311 (3)	C36—H36B	0.9800
O11—C22	1.303 (3)	C36—H36C	0.9800
C22—C23	1.476 (3)	C37—N7	1.458 (4)
C23—C24	1.408 (4)	C37—H37A	0.9800
C23—C28	1.427 (4)	C37—H37B	0.9800
C24—C25	1.389 (4)	C37—H37C	0.9800
C24—H24	0.9500	C38—O16	1.247 (5)
C25—C26	1.402 (4)	C38—N8	1.321 (5)
C25—H25	0.9500	C38—H38	0.9500
C26—C27	1.385 (4)	C39—N8	1.466 (5)
C26—H26	0.9500	C39—H39A	0.9800
C27—C28	1.423 (4)	C39—H39B	0.9800
C27—H27	0.9500	C39—H39C	0.9800
C28—O12	1.321 (3)	C40—N8	1.453 (5)
Cu2B—O6B^i	1.851 (18)	C40—H40A	0.9800
Cu2B—O1B	1.900 (12)	C40—H40B	0.9800
Cu2B—N2B^i	1.96 (2)	C40—H40C	0.9800
Cu2B—O2B	1.972 (14)	C41—O17	1.218 (5)
O1B—N1B	1.397 (17)	C41—N9	1.351 (5)
N1B—C1B	1.305 (16)	C41—H41	0.9500
N1B—Cu3B	1.929 (13)	C42—N9	1.445 (6)
O2B—C1B	1.300 (15)	C42—H42A	0.9800
C1B—C2B	1.491 (15)	C42—H42B	0.9800
C2B—C3B	1.407 (17)	C42—H42C	0.9800
C2B—C7B	1.423 (16)	C43—N9	1.457 (6)
C3B—C4B	1.401 (19)	C43—H43A	0.9800
C3B—H3B	0.9500	C43—H43B	0.9800
C4B—C5B	1.396 (19)	C43—H43C	0.9800
C4B—H4B	0.9500	O13—Mn1	2.152 (2)
C5B—C6B	1.381 (18)	O14—Mn1	2.231 (2)
C5B—H5B	0.9500	O15—Mn1	2.146 (2)
C6B—C7B	1.410 (16)	O16—Mn1	2.150 (2)
C6B—H6B	0.9500	O18—Mn1	2.171 (2)
C7B—O3B	1.357 (15)	O18—H18C	0.826 (19)
O3B—Cu3B	1.886 (12)	O18—H18D	0.836 (19)
Cu3B—O4B	1.913 (13)	O19—Mn1	2.178 (2)
Cu3B—O5B	1.980 (12)	O19—H19C	0.834 (19)
O4B—N2B	1.413 (17)	O19—H19D	0.839 (19)
N2B—C8B	1.306 (18)
O1^i—Cu1—O1	180.0	N2B—O4B—Cu1	119 (2)
O1^i—Cu1—O4	91.80 (8)	N2B—O4B—Cu3B	111.2 (13)
O1—Cu1—O4	88.20 (8)	Cu1—O4B—Cu3B	114.9 (8)
O1^i—Cu1—O4^i	88.20 (8)	C8B—N2B—O4B	113.2 (16)
O1—Cu1—O4^i	91.80 (8)	C8B—O5B—Cu3B	108.9 (10)
O4—Cu1—O4^i	180.0	O5B—C8B—N2B	121.9 (15)
O1^i—Cu1—O4B^i	50.0 (4)	O5B—C8B—C9B	117.4 (13)
O1—Cu1—O4B^i	130.0 (4)	N2B—C8B—C9B	120.6 (15)
O4—Cu1—O4B^i	141.7 (4)	C10B—C9B—C14B	121.4 (14)
O4^i—Cu1—O4B^i	38.3 (4)	C10B—C9B—C8B	115.9 (14)
O1B—Cu1—O4B	90.1 (6)	C14B—C9B—C8B	122.7 (14)
O1B^i—Cu1—O4B	89.9 (6)	C11B—C10B—C9B	119.6 (17)
O4B^i—Cu1—O4B	180.0 (6)	C11B—C10B—H10B	120.2
O6^i—Cu2—O1	163.64 (11)	C9B—C10B—H10B	120.2
O6^i—Cu2—N2^i	92.76 (11)	C10B—C11B—C12B	120 (2)
O1—Cu2—N2^i	90.34 (10)	C10B—C11B—H11B	119.8
O6^i—Cu2—O2	98.90 (9)	C12B—C11B—H11B	119.8
O1—Cu2—O2	81.42 (8)	C13B—C12B—C11B	119 (2)
N2^i—Cu2—O2	164.29 (11)	C13B—C12B—H12B	120.6
N1—O1—Cu1	117.7 (2)	C11B—C12B—H12B	120.6
N1—O1—Cu2	113.54 (16)	C12B—C13B—C14B	122.8 (19)
Cu1—O1—Cu2	117.99 (10)	C12B—C13B—H13B	118.6
C1—N1—O1	111.2 (2)	C14B—C13B—H13B	118.6
C1—N1—Cu3	130.9 (2)	O6B—C14B—C9B	126.8 (15)
O1—N1—Cu3	117.4 (2)	O6B—C14B—C13B	117.0 (15)
C1—O2—Cu2	110.62 (16)	C9B—C14B—C13B	116.1 (14)
O2—C1—N1	122.2 (3)	O12B^ii—Cu5B—O7B	165.6 (17)
O2—C1—C2	118.7 (2)	O12B^ii—Cu5B—O8B	98.4 (10)
N1—C1—C2	119.1 (3)	O7B—Cu5B—O8B	81.0 (8)
C3—C2—C7	119.1 (2)	N3B—O7B—Cu5B	112.8 (19)
C3—C2—C1	117.0 (3)	N3B—O7B—Cu4	116 (3)
C7—C2—C1	124.0 (2)	Cu5B—O7B—Cu4	115.0 (13)
C4—C3—C2	122.4 (3)	C15B—N3B—O7B	110.1 (14)
C4—C3—H3	118.8	C15B—N3B—Cu6B	131.7 (19)
C2—C3—H3	118.8	O7B—N3B—Cu6B	118.0 (13)
C3—C4—C5	118.5 (3)	C15B—O8B—Cu5B	108.6 (14)
C3—C4—H4	120.7	O8B—C15B—N3B	124.1 (17)
C5—C4—H4	120.7	O8B—C15B—C16B	117.9 (16)
C6—C5—C4	120.5 (3)	N3B—C15B—C16B	118.0 (17)
C6—C5—H5	119.7	C17B—C16B—C21B	121.9 (18)
C4—C5—H5	119.7	C17B—C16B—C15B	114.0 (18)
C5—C6—C7	122.1 (3)	C21B—C16B—C15B	123.6 (17)
C5—C6—H6	118.9	C18B—C17B—C16B	121 (2)
C7—C6—H6	118.9	C18B—C17B—H17B	119.6
O3—C7—C6	117.1 (2)	C16B—C17B—H17B	119.6
O3—C7—C2	125.6 (2)	C17B—C18B—C19B	117 (2)
C6—C7—C2	117.3 (2)	C17B—C18B—H18B	121.4
C7—O3—Cu3	125.70 (18)	C19B—C18B—H18B	121.4
O3—Cu3—N1	93.39 (11)	C20B—C19B—C18B	122 (2)
O3—Cu3—O4	172.99 (10)	C20B—C19B—H19B	118.9
N1—Cu3—O4	89.59 (11)	C18B—C19B—H19B	118.9
O3—Cu3—O5	96.35 (9)	C19B—C20B—C21B	122 (2)
N1—Cu3—O5	170.22 (11)	C19B—C20B—H20B	118.8
O4—Cu3—O5	80.83 (8)	C21B—C20B—H20B	118.8
N2—O4—Cu1	118.59 (16)	O9B—C21B—C20B	117.4 (19)
N2—O4—Cu3	113.29 (17)	O9B—C21B—C16B	127.0 (19)
Cu1—O4—Cu3	115.68 (10)	C20B—C21B—C16B	114.5 (18)
C8—N2—O4	111.6 (2)	C21B—O9B—Cu6B	125.3 (16)
C8—N2—Cu2^i	130.6 (2)	O9B—Cu6B—O10B	176.4 (14)
O4—N2—Cu2^i	117.27 (19)	O9B—Cu6B—N3B	93.3 (9)
C8—O5—Cu3	111.38 (17)	O10B—Cu6B—N3B	89.5 (9)
O5—C8—N2	120.9 (3)	O9B—Cu6B—O11B	97.0 (9)
O5—C8—C9	119.9 (2)	O10B—Cu6B—O11B	80.3 (8)
N2—C8—C9	119.1 (2)	N3B—Cu6B—O11B	169.7 (10)
C10—C9—C14	119.1 (3)	N4B—O10B—Cu4	120.5 (18)
C10—C9—C8	117.5 (3)	N4B—O10B—Cu6B	111.6 (16)
C14—C9—C8	123.4 (3)	Cu4—O10B—Cu6B	119.5 (11)
C11—C10—C9	122.1 (3)	C22B—N4B—O10B	108 (2)
C11—C10—H10	119.0	C22B—O11B—Cu6B	111.1 (14)
C9—C10—H10	119.0	O11B—C22B—N4B	118 (2)
C10—C11—C12	119.2 (3)	O11B—C22B—C23B	120.7 (18)
C10—C11—H11	120.4	N4B—C22B—C23B	119.9 (19)
C12—C11—H11	120.4	C24B—C23B—C28B	121.2 (18)
C13—C12—C11	119.6 (3)	C24B—C23B—C22B	116.4 (19)
C13—C12—H12	120.2	C28B—C23B—C22B	122.4 (18)
C11—C12—H12	120.2	C25B—C24B—C23B	122 (2)
C12—C13—C14	122.5 (3)	C25B—C24B—H24B	119.2
C12—C13—H13	118.8	C23B—C24B—H24B	119.2
C14—C13—H13	118.8	C24B—C25B—C26B	117 (2)
O6—C14—C13	116.3 (3)	C24B—C25B—H25B	121.3
O6—C14—C9	126.3 (3)	C26B—C25B—H25B	121.3
C13—C14—C9	117.4 (3)	C27B—C26B—C25B	121 (2)
C14—O6—Cu2^i	126.59 (19)	C27B—C26B—H26B	119.4
O10B^ii—Cu4—O10B	180.0	C25B—C26B—H26B	119.4
O10^ii—Cu4—O10	180.0	C26B—C27B—C28B	122 (2)
O10^ii—Cu4—O7^ii	91.89 (8)	C26B—C27B—H27B	119.1
O10—Cu4—O7^ii	88.11 (8)	C28B—C27B—H27B	119.1
O10^ii—Cu4—O7	88.11 (8)	O12B—C28B—C23B	126 (2)
O10—Cu4—O7	91.89 (8)	O12B—C28B—C27B	117 (2)
O7^ii—Cu4—O7	180.0	C23B—C28B—C27B	115.8 (19)
O10^ii—Cu4—O7B^ii	51.5 (5)	O13—C29—N5	124.4 (3)
O10—Cu4—O7B^ii	128.5 (5)	O13—C29—H29	117.8
O7^ii—Cu4—O7B^ii	143.3 (5)	N5—C29—H29	117.8
O7—Cu4—O7B^ii	36.7 (5)	N5—C30—H30A	109.5
O10B^ii—Cu4—O7B	90.8 (8)	N5—C30—H30B	109.5
O10B—Cu4—O7B	89.2 (8)	H30A—C30—H30B	109.5
O7B^ii—Cu4—O7B	180.0 (12)	N5—C30—H30C	109.5
O12^ii—Cu5—O7	175.18 (10)	H30A—C30—H30C	109.5
O12^ii—Cu5—N4^ii	93.15 (9)	H30B—C30—H30C	109.5
O7—Cu5—N4^ii	88.80 (9)	N5—C31—H31A	109.5
O12^ii—Cu5—O8	97.86 (9)	N5—C31—H31B	109.5
O7—Cu5—O8	80.37 (8)	H31A—C31—H31B	109.5
N4^ii—Cu5—O8	168.84 (10)	N5—C31—H31C	109.5
N3—O7—Cu4	117.88 (16)	H31A—C31—H31C	109.5
N3—O7—Cu5	113.70 (15)	H31B—C31—H31C	109.5
Cu4—O7—Cu5	117.06 (10)	O14—C32—N6	125.2 (3)
C15—N3—O7	111.4 (2)	O14—C32—H32	117.4
C15—N3—Cu6	131.4 (2)	N6—C32—H32	117.4
O7—N3—Cu6	117.10 (17)	N6—C33—H33A	109.5
C15—O8—Cu5	111.01 (17)	N6—C33—H33B	109.5
N3—C15—O8	122.0 (2)	H33A—C33—H33B	109.5
N3—C15—C16	117.7 (2)	N6—C33—H33C	109.5
O8—C15—C16	120.3 (2)	H33A—C33—H33C	109.5
C17—C16—C21	119.5 (2)	H33B—C33—H33C	109.5
C17—C16—C15	116.6 (2)	N6—C34—H34A	109.5
C21—C16—C15	123.9 (2)	N6—C34—H34B	109.5
C18—C17—C16	121.3 (3)	H34A—C34—H34B	109.5
C18—C17—H17	119.3	N6—C34—H34C	109.5
C16—C17—H17	119.3	H34A—C34—H34C	109.5
C17—C18—C19	118.8 (3)	H34B—C34—H34C	109.5
C17—C18—H18	120.6	O15—C35—N7	124.6 (3)
C19—C18—H18	120.6	O15—C35—H35	117.7
C20—C19—C18	121.0 (3)	N7—C35—H35	117.7
C20—C19—H19	119.5	N7—C36—H36A	109.5
C18—C19—H19	119.5	N7—C36—H36B	109.5
C19—C20—C21	121.4 (3)	H36A—C36—H36B	109.5
C19—C20—H20	119.3	N7—C36—H36C	109.5
C21—C20—H20	119.3	H36A—C36—H36C	109.5
O9—C21—C20	116.6 (2)	H36B—C36—H36C	109.5
O9—C21—C16	125.5 (2)	N7—C37—H37A	109.5
C20—C21—C16	117.9 (3)	N7—C37—H37B	109.5
C21—O9—Cu6	123.22 (18)	H37A—C37—H37B	109.5
O9—Cu6—O10	173.05 (10)	N7—C37—H37C	109.5
O9—Cu6—N3	91.90 (10)	H37A—C37—H37C	109.5
O10—Cu6—N3	89.69 (9)	H37B—C37—H37C	109.5
O9—Cu6—O11	97.43 (9)	O16—C38—N8	126.1 (4)
O10—Cu6—O11	81.75 (8)	O16—C38—H38	116.9
N3—Cu6—O11	168.97 (10)	N8—C38—H38	116.9
N4—O10—Cu4	118.25 (18)	N8—C39—H39A	109.5
N4—O10—Cu6	113.11 (15)	N8—C39—H39B	109.5
Cu4—O10—Cu6	117.70 (10)	H39A—C39—H39B	109.5
C22—N4—O10	110.9 (2)	N8—C39—H39C	109.5
C22—N4—Cu5^ii	130.8 (2)	H39A—C39—H39C	109.5
O10—N4—Cu5^ii	117.82 (16)	H39B—C39—H39C	109.5
C22—O11—Cu6	110.87 (16)	N8—C40—H40A	109.5
O11—C22—N4	121.8 (2)	N8—C40—H40B	109.5
O11—C22—C23	119.4 (2)	H40A—C40—H40B	109.5
N4—C22—C23	118.9 (2)	N8—C40—H40C	109.5
C24—C23—C28	119.7 (2)	H40A—C40—H40C	109.5
C24—C23—C22	116.7 (2)	H40B—C40—H40C	109.5
C28—C23—C22	123.6 (2)	O17—C41—N9	124.4 (4)
C25—C24—C23	122.2 (3)	O17—C41—H41	117.8
C25—C24—H24	118.9	N9—C41—H41	117.8
C23—C24—H24	118.9	N9—C42—H42A	109.5
C24—C25—C26	118.4 (3)	N9—C42—H42B	109.5
C24—C25—H25	120.8	H42A—C42—H42B	109.5
C26—C25—H25	120.8	N9—C42—H42C	109.5
C27—C26—C25	120.7 (3)	H42A—C42—H42C	109.5
C27—C26—H26	119.7	H42B—C42—H42C	109.5
C25—C26—H26	119.7	N9—C43—H43A	109.5
C26—C27—C28	122.0 (3)	N9—C43—H43B	109.5
C26—C27—H27	119.0	H43A—C43—H43B	109.5
C28—C27—H27	119.0	N9—C43—H43C	109.5
O12—C28—C27	117.0 (2)	H43A—C43—H43C	109.5
O12—C28—C23	126.1 (2)	H43B—C43—H43C	109.5
C27—C28—C23	117.0 (2)	C29—N5—C30	120.4 (3)
C28—O12—Cu5^ii	126.64 (18)	C29—N5—C31	121.1 (3)
O6B^i—Cu2B—O1B	172.2 (10)	C30—N5—C31	118.5 (3)
O6B^i—Cu2B—O2B	99.0 (7)	C32—N6—C33	121.3 (3)
O1B—Cu2B—O2B	80.7 (6)	C32—N6—C34	120.6 (3)
N2B^i—Cu2B—O2B	162.9 (14)	C33—N6—C34	117.8 (3)
N1B—O1B—Cu1	121.1 (11)	C35—N7—C36	121.0 (3)
N1B—O1B—Cu2B	115.4 (10)	C35—N7—C37	120.9 (3)
Cu1—O1B—Cu2B	122.4 (8)	C36—N7—C37	118.1 (3)
C1B—N1B—O1B	110.5 (12)	C38—N8—C40	121.7 (3)
C1B—N1B—Cu3B	133.6 (13)	C38—N8—C39	122.0 (3)
O1B—N1B—Cu3B	115.7 (11)	C40—N8—C39	116.3 (3)
C1B—O2B—Cu2B	110.5 (11)	C41—N9—C42	122.0 (4)
O2B—C1B—N1B	122.8 (14)	C41—N9—C43	120.3 (4)
O2B—C1B—C2B	119.1 (13)	C42—N9—C43	117.6 (4)
N1B—C1B—C2B	118.1 (14)	C29—O13—Mn1	134.3 (2)
C3B—C2B—C7B	119.2 (14)	C32—O14—Mn1	122.4 (2)
C3B—C2B—C1B	117.5 (14)	C35—O15—Mn1	130.7 (2)
C7B—C2B—C1B	123.2 (14)	C38—O16—Mn1	137.4 (2)
C4B—C3B—C2B	120.1 (18)	Mn1—O18—H18C	123 (3)
C4B—C3B—H3B	119.9	Mn1—O18—H18D	119 (3)
C2B—C3B—H3B	119.9	H18C—O18—H18D	117 (5)
C5B—C4B—C3B	120 (2)	Mn1—O19—H19C	115 (3)
C5B—C4B—H4B	120.0	Mn1—O19—H19D	115 (3)
C3B—C4B—H4B	120.0	H19C—O19—H19D	106 (4)
C6B—C5B—C4B	119 (2)	O15—Mn1—O16	88.50 (10)
C6B—C5B—H5B	120.6	O15—Mn1—O13	95.06 (10)
C4B—C5B—H5B	120.6	O16—Mn1—O13	92.71 (11)
C5B—C6B—C7B	122.3 (18)	O15—Mn1—O18	173.20 (10)
C5B—C6B—H6B	118.9	O16—Mn1—O18	93.28 (10)
C7B—C6B—H6B	118.9	O13—Mn1—O18	91.41 (10)
O3B—C7B—C6B	115.3 (15)	O15—Mn1—O19	87.17 (9)
O3B—C7B—C2B	126.5 (14)	O16—Mn1—O19	91.91 (11)
C6B—C7B—C2B	118.0 (14)	O13—Mn1—O19	174.92 (10)
C7B—O3B—Cu3B	126.2 (12)	O18—Mn1—O19	86.21 (9)
O3B—Cu3B—O4B	172.6 (9)	O15—Mn1—O14	85.35 (9)
O3B—Cu3B—N1B	92.2 (7)	O16—Mn1—O14	173.51 (10)
O4B—Cu3B—N1B	90.8 (7)	O13—Mn1—O14	85.78 (10)
O3B—Cu3B—O5B	95.7 (6)	O18—Mn1—O14	93.07 (9)
O4B—Cu3B—O5B	82.0 (6)	O19—Mn1—O14	89.86 (9)
N1B—Cu3B—O5B	170.3 (9)
O4—Cu1—O1—N1	31.5 (3)	Cu2B—O1B—N1B—C1B	−3 (4)
O4^i—Cu1—O1—N1	−148.5 (3)	Cu1—O1B—N1B—Cu3B	13 (4)
O4—Cu1—O1—Cu2	173.61 (13)	Cu2B—O1B—N1B—Cu3B	−178.8 (16)
O4^i—Cu1—O1—Cu2	−6.39 (13)	Cu2B—O2B—C1B—N1B	0 (4)
Cu1—O1—N1—C1	151.2 (3)	Cu2B—O2B—C1B—C2B	178 (2)
Cu2—O1—N1—C1	7.5 (5)	O1B—N1B—C1B—O2B	1 (5)
Cu1—O1—N1—Cu3	−21.4 (5)	Cu3B—N1B—C1B—O2B	177 (3)
Cu2—O1—N1—Cu3	−165.1 (2)	O1B—N1B—C1B—C2B	−177 (3)
Cu2—O2—C1—N1	−7.2 (4)	Cu3B—N1B—C1B—C2B	−1 (5)
Cu2—O2—C1—C2	174.5 (2)	O2B—C1B—C2B—C3B	1 (4)
O1—N1—C1—O2	0.0 (6)	N1B—C1B—C2B—C3B	179 (3)
Cu3—N1—C1—O2	171.4 (3)	O2B—C1B—C2B—C7B	178 (3)
O1—N1—C1—C2	178.3 (3)	N1B—C1B—C2B—C7B	−4 (5)
Cu3—N1—C1—C2	−10.3 (7)	C7B—C2B—C3B—C4B	−7 (6)
O2—C1—C2—C3	−1.7 (4)	C1B—C2B—C3B—C4B	171 (4)
N1—C1—C2—C3	179.9 (4)	C2B—C3B—C4B—C5B	15 (8)
O2—C1—C2—C7	178.4 (3)	C3B—C4B—C5B—C6B	−12 (9)
N1—C1—C2—C7	0.1 (5)	C4B—C5B—C6B—C7B	2 (7)
C7—C2—C3—C4	−2.6 (5)	C5B—C6B—C7B—O3B	−179 (4)
C1—C2—C3—C4	177.6 (3)	C5B—C6B—C7B—C2B	6 (5)
C2—C3—C4—C5	0.0 (7)	C3B—C2B—C7B—O3B	−178 (3)
C3—C4—C5—C6	1.9 (7)	C1B—C2B—C7B—O3B	5 (5)
C4—C5—C6—C7	−1.1 (6)	C3B—C2B—C7B—C6B	−3 (4)
C5—C6—C7—O3	179.2 (3)	C1B—C2B—C7B—C6B	180 (3)
C5—C6—C7—C2	−1.5 (5)	C6B—C7B—O3B—Cu3B	−175.7 (19)
C3—C2—C7—O3	−177.5 (3)	C2B—C7B—O3B—Cu3B	−1 (4)
C1—C2—C7—O3	2.3 (4)	C7B—O3B—Cu3B—N1B	−3 (2)
C3—C2—C7—C6	3.2 (4)	C7B—O3B—Cu3B—O5B	−177 (2)
C1—C2—C7—C6	−176.9 (3)	O1B—Cu1—O4B—N2B	161 (3)
C6—C7—O3—Cu3	−175.5 (2)	O1B^i—Cu1—O4B—N2B	−19 (3)
C2—C7—O3—Cu3	5.2 (4)	O1B—Cu1—O4B—Cu3B	26.3 (12)
C7—O3—Cu3—N1	−10.5 (3)	O1B^i—Cu1—O4B—Cu3B	−153.7 (12)
C7—O3—Cu3—O5	168.6 (2)	Cu1—O4B—N2B—C8B	−147 (4)
O1^i—Cu1—O4—N2	8.5 (2)	Cu3B—O4B—N2B—C8B	−10 (6)
O1—Cu1—O4—N2	−171.5 (2)	Cu1—O4B—N2B—Cu2B^i	20 (5)
O1^i—Cu1—O4—Cu3	148.13 (12)	Cu3B—O4B—N2B—Cu2B^i	157 (3)
O1—Cu1—O4—Cu3	−31.87 (12)	Cu3B—O5B—C8B—N2B	14 (5)
Cu1—O4—N2—C8	152.2 (2)	Cu3B—O5B—C8B—C9B	−168.8 (19)
Cu3—O4—N2—C8	11.7 (3)	O4B—N2B—C8B—O5B	−3 (7)
Cu1—O4—N2—Cu2^i	−20.6 (3)	Cu2B^i—N2B—C8B—O5B	−169 (3)
Cu3—O4—N2—Cu2^i	−161.17 (14)	O4B—N2B—C8B—C9B	180 (3)
Cu3—O5—C8—N2	−8.1 (4)	Cu2B^i—N2B—C8B—C9B	14 (7)
Cu3—O5—C8—C9	172.4 (2)	O5B—C8B—C9B—C10B	−3 (4)
O4—N2—C8—O5	−2.1 (4)	N2B—C8B—C9B—C10B	174 (4)
Cu2^i—N2—C8—O5	169.5 (2)	O5B—C8B—C9B—C14B	177 (3)
O4—N2—C8—C9	177.4 (3)	N2B—C8B—C9B—C14B	−5 (5)
Cu2^i—N2—C8—C9	−11.0 (5)	C14B—C9B—C10B—C11B	−5 (5)
O5—C8—C9—C10	0.9 (4)	C8B—C9B—C10B—C11B	176 (3)
N2—C8—C9—C10	−178.6 (3)	C9B—C10B—C11B—C12B	9 (6)
O5—C8—C9—C14	−179.2 (3)	C10B—C11B—C12B—C13B	−11 (8)
N2—C8—C9—C14	1.3 (5)	C11B—C12B—C13B—C14B	9 (7)
C14—C9—C10—C11	−0.5 (5)	C10B—C9B—C14B—O6B	−175 (3)
C8—C9—C10—C11	179.5 (4)	C8B—C9B—C14B—O6B	4 (5)
C9—C10—C11—C12	−1.6 (7)	C10B—C9B—C14B—C13B	2 (4)
C10—C11—C12—C13	1.7 (9)	C8B—C9B—C14B—C13B	−179 (3)
C11—C12—C13—C14	0.3 (9)	C12B—C13B—C14B—O6B	173 (4)
C12—C13—C14—O6	177.2 (5)	C12B—C13B—C14B—C9B	−4 (5)
C12—C13—C14—C9	−2.4 (6)	C9B—C14B—O6B—Cu2B^i	−13 (4)
C10—C9—C14—O6	−177.2 (3)	C13B—C14B—O6B—Cu2B^i	170 (2)
C8—C9—C14—O6	2.9 (5)	Cu5B—O7B—N3B—C15B	15 (10)
C10—C9—C14—C13	2.4 (5)	Cu4—O7B—N3B—C15B	150 (6)
C8—C9—C14—C13	−177.5 (3)	Cu5B—O7B—N3B—Cu6B	−161 (5)
C13—C14—O6—Cu2^i	−176.9 (2)	Cu4—O7B—N3B—Cu6B	−25 (9)
C9—C14—O6—Cu2^i	2.6 (5)	Cu5B—O8B—C15B—N3B	−11 (9)
O10^ii—Cu4—O7—N3	−171.7 (2)	Cu5B—O8B—C15B—C16B	172 (4)
O10—Cu4—O7—N3	8.3 (2)	O7B—N3B—C15B—O8B	−2 (12)
O10^ii—Cu4—O7—Cu5	−30.35 (12)	Cu6B—N3B—C15B—O8B	173 (7)
O10—Cu4—O7—Cu5	149.65 (12)	O7B—N3B—C15B—C16B	175 (6)
Cu4—O7—N3—C15	154.1 (2)	Cu6B—N3B—C15B—C16B	−10 (14)
Cu5—O7—N3—C15	11.5 (3)	O8B—C15B—C16B—C17B	5 (7)
Cu4—O7—N3—Cu6	−23.4 (3)	N3B—C15B—C16B—C17B	−172 (7)
Cu5—O7—N3—Cu6	−165.93 (15)	O8B—C15B—C16B—C21B	177 (5)
O7—N3—C15—O8	−3.6 (4)	N3B—C15B—C16B—C21B	0 (10)
Cu6—N3—C15—O8	173.3 (2)	C21B—C16B—C17B—C18B	10 (8)
O7—N3—C15—C16	176.5 (2)	C15B—C16B—C17B—C18B	−177 (5)
Cu6—N3—C15—C16	−6.5 (5)	C16B—C17B—C18B—C19B	−1 (10)
Cu5—O8—C15—N3	−5.6 (4)	C17B—C18B—C19B—C20B	−5 (12)
Cu5—O8—C15—C16	174.2 (2)	C18B—C19B—C20B—C21B	2 (12)
N3—C15—C16—C17	170.6 (3)	C19B—C20B—C21B—O9B	175 (6)
O8—C15—C16—C17	−9.2 (4)	C19B—C20B—C21B—C16B	6 (8)
N3—C15—C16—C21	−8.2 (4)	C17B—C16B—C21B—O9B	−180 (5)
O8—C15—C16—C21	172.0 (3)	C15B—C16B—C21B—O9B	9 (8)
C21—C16—C17—C18	1.5 (5)	C17B—C16B—C21B—C20B	−13 (7)
C15—C16—C17—C18	−177.4 (3)	C15B—C16B—C21B—C20B	176 (5)
C16—C17—C18—C19	−1.0 (6)	C20B—C21B—O9B—Cu6B	−173 (4)
C17—C18—C19—C20	−1.1 (8)	C16B—C21B—O9B—Cu6B	−6 (7)
C18—C19—C20—C21	2.9 (8)	C21B—O9B—Cu6B—N3B	−2 (5)
C19—C20—C21—O9	177.3 (4)	C21B—O9B—Cu6B—O11B	178 (4)
C19—C20—C21—C16	−2.3 (6)	O7B^ii—Cu4—O10B—N4B	11 (4)
C17—C16—C21—O9	−179.4 (3)	O7B—Cu4—O10B—N4B	−169 (4)
C15—C16—C21—O9	−0.6 (5)	O7B^ii—Cu4—O10B—Cu6B	156 (2)
C17—C16—C21—C20	0.2 (4)	O7B—Cu4—O10B—Cu6B	−24 (2)
C15—C16—C21—C20	179.0 (3)	Cu4—O10B—N4B—C22B	−178 (4)
C20—C21—O9—Cu6	−156.7 (2)	Cu6B—O10B—N4B—C22B	34 (5)
C16—C21—O9—Cu6	22.9 (4)	Cu4—O10B—N4B—Cu5B^ii	−34 (5)
C21—O9—Cu6—N3	−27.1 (2)	Cu6B—O10B—N4B—Cu5B^ii	178 (2)
C21—O9—Cu6—O11	158.8 (2)	Cu6B—O11B—C22B—N4B	23 (6)
O7^ii—Cu4—O10—N4	−28.9 (3)	Cu6B—O11B—C22B—C23B	−171 (4)
O7—Cu4—O10—N4	151.1 (3)	O10B—N4B—C22B—O11B	−37 (7)
O7^ii—Cu4—O10—Cu6	−170.64 (12)	Cu5B^ii—N4B—C22B—O11B	−173 (4)
O7—Cu4—O10—Cu6	9.36 (12)	O10B—N4B—C22B—C23B	156 (5)
Cu4—O10—N4—C22	−153.5 (3)	Cu5B^ii—N4B—C22B—C23B	20 (8)
Cu6—O10—N4—C22	−10.1 (5)	O11B—C22B—C23B—C24B	4 (8)
Cu4—O10—N4—Cu5^ii	19.0 (5)	N4B—C22B—C23B—C24B	170 (6)
Cu6—O10—N4—Cu5^ii	162.5 (2)	O11B—C22B—C23B—C28B	−177 (5)
Cu6—O11—C22—N4	8.0 (4)	N4B—C22B—C23B—C28B	−11 (8)
Cu6—O11—C22—C23	−173.11 (19)	C28B—C23B—C24B—C25B	−10 (11)
O10—N4—C22—O11	1.2 (6)	C22B—C23B—C24B—C25B	169 (9)
Cu5^ii—N4—C22—O11	−170.1 (3)	C23B—C24B—C25B—C26B	8 (17)
O10—N4—C22—C23	−177.7 (3)	C24B—C25B—C26B—C27B	0 (18)
Cu5^ii—N4—C22—C23	11.0 (6)	C25B—C26B—C27B—C28B	−8 (14)
O11—C22—C23—C24	−2.4 (4)	C24B—C23B—C28B—O12B	−169 (5)
N4—C22—C23—C24	176.5 (4)	C22B—C23B—C28B—O12B	13 (9)
O11—C22—C23—C28	177.3 (2)	C24B—C23B—C28B—C27B	2 (8)
N4—C22—C23—C28	−3.8 (5)	C22B—C23B—C28B—C27B	−177 (5)
C28—C23—C24—C25	1.3 (4)	C26B—C27B—C28B—O12B	178 (6)
C22—C23—C24—C25	−179.0 (3)	C26B—C27B—C28B—C23B	7 (9)
C23—C24—C25—C26	−0.9 (5)	C23B—C28B—O12B—Cu5B^ii	−23 (8)
C24—C25—C26—C27	0.1 (5)	C27B—C28B—O12B—Cu5B^ii	167 (4)
C25—C26—C27—C28	0.5 (5)	O13—C29—N5—C30	−2.6 (6)
C26—C27—C28—O12	179.8 (3)	O13—C29—N5—C31	179.7 (4)
C26—C27—C28—C23	−0.1 (4)	O14—C32—N6—C33	2.0 (6)
C24—C23—C28—O12	179.3 (3)	O14—C32—N6—C34	175.9 (3)
C22—C23—C28—O12	−0.3 (4)	O15—C35—N7—C36	−0.5 (5)
C24—C23—C28—C27	−0.7 (4)	O15—C35—N7—C37	−179.5 (3)
C22—C23—C28—C27	179.6 (3)	O16—C38—N8—C40	−179.2 (4)
C27—C28—O12—Cu5^ii	177.6 (2)	O16—C38—N8—C39	1.8 (6)
C23—C28—O12—Cu5^ii	−2.5 (4)	O17—C41—N9—C42	3.9 (7)
O4B^i—Cu1—O1B—N1B	156 (3)	O17—C41—N9—C43	179.9 (5)
O4B—Cu1—O1B—N1B	−24 (3)	N5—C29—O13—Mn1	153.2 (3)
O4B^i—Cu1—O1B—Cu2B	−11.3 (14)	N6—C32—O14—Mn1	176.8 (3)
O4B—Cu1—O1B—Cu2B	168.7 (14)	N7—C35—O15—Mn1	111.5 (3)
Cu1—O1B—N1B—C1B	−171 (2)	N8—C38—O16—Mn1	−68.8 (6)

Symmetry codes: (i) −x+2, −y, −z+1; (ii) −x+1, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O18—H18C···O3	0.83 (2)	2.07 (3)	2.847 (3)	156 (5)
O18—H18D···O9	0.84 (2)	1.95 (2)	2.778 (3)	169 (5)
O19—H19C···O5	0.83 (2)	1.93 (2)	2.746 (3)	167 (5)
O19—H19D···O17	0.84 (2)	1.88 (2)	2.713 (4)	175 (5)