Di­methano­ltetrakis­[5,10,15,20-tetrakis(2,6-di­chloro­phenyl)­porphinato]­manganese(III) hexa­cyano­octaselenidorhenate(III) tridecahydrate

The crystal structure of the title compound, [Mn(TDC)]₄[Re₆Se₈(CN)₆]·13H₂O, contains discrete [Re₆Se₈(CN)₆]⁴⁻ and Mn(TDC)⁺ moieties [TDC is the tetrakis(2,6-di­chloro­phenyl)­porphinate dianion, C₄₄H₂₀Cl₈N₄²⁻]. The anion as well as two of the cations lie on crystallographic centers of symmetry. Each Mn(TDC)⁺ cation is octahedral with two axial methanol ligands. The coordinated methanol groups form O—H...O hydrogen bonds to solvent water mol­ecules of crystallization in the lattice.

Key indicators

• Single-crystal X-ray study
• T = 150 K
• Mean [sigma](C-C) = 0.017 Å
Some non-H atoms missing
• R factor = 0.071
• wR factor = 0.196
• Data-to-parameter ratio = 21.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



ABSTM_02  Alert B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
          Tmin and Tmax reported:      0.320     0.530
          Tmin and Tmax expected:      0.293     0.827
          RR =      1.706
          Please check that your absorption correction is appropriate.

PLAT_420  Alert B D-H Without Acceptor       O2W    -   H2WA              ?

PLAT_420  Alert B D-H Without Acceptor       O2W    -   H2WB              ?

PLAT_420  Alert B D-H Without Acceptor       O4W    -   H4WB              ?


 Alert Level C:



CRYSC_01  Alert C The word below has not been recognised as a standard
          identifier.
          plate

CRYSC_01  Alert C No recognised colour has been given for crystal colour.

PLAT_213  Alert C Atom C92     has ADP max/min Ratio ...........       3.30 prolate

PLAT_213  Alert C Atom C93     has ADP max/min Ratio ...........       3.60 prolate

PLAT_602  Alert C VERY LARGE Solvent Accessible VOID(S) in Structure      !

General Notes



FORMU_01  There is a discrepancy between the atom counts in the
          _chemical_formula_sum and the formula from the _atom_site* data.
          Atom count from _chemical_formula_sum:C190 H138 Cl32 Mn4 N22 O21 Re6
          Atom count from the _atom_site data:  C190 H128 Cl32 Mn4 N22 O16 Re6

ABSTM_02  When printed, the submitted absorption T values will be replaced
          by the scaled T values. Since the ratio of scaled T's is
          identical to the ratio of reported T values, the scaling does
          not imply a change to the absorption corrections used in the
          study.
          Ratio of Tmax expected/reported      1.561
          Tmax scaled      0.827 Tmin scaled      0.499

CELLZ_01
         From the CIF: _cell_formula_units_Z    1
         From the CIF: _chemical_formula_sum  C190 H138 Cl32 Mn4 N22 O21 Re6 Se
         TEST: Compare cell contents of formula and atom_site data

         atom    Z*formula  cif sites diff
         C        190.00    190.00    0.00
         H        138.00    128.00   10.00
         Cl        32.00     32.00    0.00
         Mn         4.00      4.00    0.00
         N         22.00     22.00    0.00
         O         21.00     16.00    5.00
         Re         6.00      6.00    0.00
         Se         8.00      8.00    0.00
          Difference between formula and atom_site contents detected.
          ALERT: Large difference may be due to a
          symmetry error - see SYMMG tests

CHEMW_03
         From the CIF: _cell_formula_units_Z                    1
         From the CIF: _chemical_formula_weight          6168.26
         TEST: Calculate formula weight from _atom_site_*
         atom     mass    num     sum
         C        12.01  190.00 2282.09
         H         1.01  128.00  129.02
         N        14.01   22.00  308.15
         O        16.00   16.00  255.98
         Mn       54.94    4.00  219.75
         Se       78.96    8.00  631.68
         Re      186.21    6.00 1117.24
         Cl       35.45   32.00 1134.50
         Calculated formula weight             6078.42
          The ratio of given/expected molecular weight as calculated
          from the _atom_site* data lies outside
          the range 0.99 <> 1.01


 0 Alert Level A = Potentially serious problem

 4 Alert Level B = Potential problem

 5 Alert Level C = Please check

---

S1. Comment

The reason that face-capped octahedral Re clusters, such as Re₆Se₈(CN)₆, have been used as a molecular building blocks is that there are six cyano groups in all directions which can link metal ions or metal complexes to obtain extended solid frameworks (Beauvais et al., 1998; Beauvais et al., 2000; Bennett et al., 2000, 2001; Kim et al., 2001; Kim, Park et al., 2002; Kim, Park & Kim, 2002; Naumov et al., 1998, 2000, 2001; Shores et al., 1999). Recently, we synthesized Re cluster-supported Mn^III–porphyrin complexes, which crystallize as discrete molecules (Kim, Choi et al., 2002). For Mn(OEP) and Mn(TPP) (OEP = octaethylporphinato dianoin; TPP = tetraphenylporphinato dianion), four and two cyano groups of the cyano-Re cluster were linked to the Mn(OEP)⁺ and Mn(TPP)⁺ units, respectively. In terms of a heterogeneous catalyst, the Mn(TPP)-containing Re cluster showed high catalytic activity in the epoxidation of olefins by iodosylbenzne (Kim, Choi et al., 2002). This result encouraged us to try other Mn porphyrins, since the multinuclear metal clusters can be used as a supporting matrices in the preparation of new heterogeneous catalysts. Herein, we present the crystal structure of the Mn(TDC) containing Re cluster in which four discrete Mn(TDC)⁺ cations balance the charge of the Re₆Te₈(CN)₆ anion instead of bonding to the Re cluster through the CN groups.

In the formula unit, the [Re₆Se₈(CN)₆]⁴⁻ moiety as well as two of the Mn(TDC)(CH₃OH)⁺ units lie on crystallographic centers of symmetry. In the anion, the Re—Re and Re—Se bond distances range from 2.6332 (5) to 2.6389 (5) Å and from 2.5133 (10) to 2.5249 (9) Å, respectively. The Re—C distances range from 2.106 (9) to 2.134 (10) Å, and the C—N distances range from 1.118 (14) to 1.161 (12) Å. In the cations the Mn—N distances range from 1.999 (8) to 2.016 (9) Å which are typical Mn—N bonding distances observed in coordination complexes. One of the dichlorophenyl rings is disordered over two sites (see Experimental). Each Mn(TDC)⁺ has two axial methanol ligands and has octahedral coordination geometry (see Figs. 2, 3 and 4). The Mn—O(methanol)—C(methanol) angles range from 122.2 (11) to 130.1 (8)°. The O(methanol)—Mn—O(methanol) angle for the cation on a general positions is 178.5 (4)° and by virtue of the inversion center the other two O(methanol)—Mn—O(methanol) angles are exactly 180°. The methanol ligands form O—H···O, hydrogen bonds with water molecules which have crystallized in the lattice (see Table 2 and Experimental). The dichlorophenyl rings are tilted from the porphyrinate plane with torsion angles for Mn1 − 76.2 (1), 82.5 (1), 79.01 (2), and −89.7 (1)° for C4—C5—C6—C7, C15—C16—C17—C22, C26—C27—C28—C29, and C37—C38—C39—C40, respectively; for Mn2 87.1 (1) and −88.2 (1)° for C50—C51—C52—C53 and C61—C62—C63—C64, respectively; for Mn3 80.4 (1) and −91.3 (1)° for C73—C74—C75—C80 and C84—C85—C86—C91, respectively. In contrast to previous cluster-supported manganese porphyrins [Mn(TPP) and Mn(OEP)], the Mn(TDC)⁺ complex was used as a counter-cation for the title compound without any interaction with an Re cluster anion.

S2. Experimental

The title compound was prepared by direct diffusion technique in which a methanol–water (v/v, 70/30) solution of Na₄[Re₆Se₈(CN)₆] was carefully layered with methanol solution of Mn(TDC)Cl. Suitable plate-shaped crystals of compound (I) for X-ray data collection was obtained after a few days.

S3. Refinement

All H atoms were included in calculated positions with C—H distances of 0.95–0.98 Å and 0.84 Å for O—H. They were included in the refinement in riding motion approximation with U_iso = 1.2U_eq (U_iso = 1.5U_eq for hydroxyl) of the carrier atom. The dichlorophenyl ring containing atoms C16/C17/C18/C19/C20/C21/C22/Cl3/Cl4 is disordered over two sites with refined occupancies of 0.575 and 0.425. In the final cycles of least-squares refinement, the largest peaks in the a difference Fourier map were located in positions that were not close to the anion or cations. These residual electron-density peaks (as large as 5 e Å⁻³) were interpreted as disordered water molecules residing in lattice voids. These discrete electron-density peaks were difficult to model as O atoms from water. Therefore, before the last cycles of least-squares refinement the electron contribution from these peaks was removed from the Fourier using SQUEEZE in PLATON (Spek, 2003). A total of 52 electrons were removed, which is a good approximation of the electron count from five water molecules. The five additional water molecules were included in the empirical formula to adjust the molecular weight, density and absorption coefficient accordingly. On the other hand, four density peaks that were located within hydrogen-bonding distance from the coordinated methanol molecules were included in the refinement as water molecules (giving the hydrogen-bonding geometry described in Table 2). The H atoms of the water molecules were placed in calculated positions so as to form probable O—H···acceptor ineractions. The O—H bonds that do not have notable donor–acceptor relationships are probably hydrogen bonded to the unrefined (and subsequently removed) water molecules within the large voids in the lattice. The largest peaks in the final difference Fourier are in the vicinity of the Re₆Te₈ moiety.

Computing details

Data collection: COLLECT (Nonius, 1997-2002); cell refinement: DENZO–SMN (Otwinowski & Minor, 1997); data reduction: DENZO–SMN; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures

	Fig. 1. View of the anion showing the atom-labeling scheme. Ellipsoids are drawn at the 30% probability level. Unlabeled atoms are generated by the symmetry code (-x, −y + 1, −z + 1).
	Fig. 2. View of the cation (containing Mn1) showing the atom-labeling scheme. Ellipsoids are drawn at the 30% probability level. All H atoms have been omitted for clarity and disordered atoms are joined with open bonds. C atoms are not labeled
	Fig. 3. View of cation (containig Mn2) showing the atom-labeling scheme. Ellipsoids are drawn at the 30% probability level. All H atoms have been omitted for clarity. Unlabeled atoms a gernerated by the symmetry code (-x + 1, −y + 1, −z + 2).
	Fig. 4. View of cation (containing Mn3) showing the atom-labeling scheme. Ellipsoids are drawn at the 30% probability level. All H atoms have been omitted for clarity. Unlabeled atoms are generated by the symmetry code (-x + 1, −y + 2, −z + 1).
	Fig. 5. Packing diagram (Spek, 2003).

Dimethanoltetrakis[5,10,15,20-tetrakis(2,6-dichlorophenyl)porphinato]manganese hexacyanooctaselenidorhenium tridecahydrate

Crystal data

[Mn(CH4O)2(C44H20Cl8N4)]4[Re6Se8(CN)6]·13H2O	Z = 1
Mr = 6168.26	F(000) = 2966
Triclinic, P1	Dx = 1.670 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 18.4091 (2) Å	Cell parameters from 149247 reflections
b = 18.6585 (2) Å	θ = 2.6–27.6°
c = 19.8406 (3) Å	µ = 4.74 mm^−1
α = 114.329 (7)°	T = 150 K
β = 93.926 (7)°	Purple, plate
γ = 95.828 (7)°	0.27 × 0.25 × 0.04 mm
V = 6131.8 (4) Å^3

Data collection

Nonius KappaCCD diffractometer	27876 independent reflections
Radiation source: fine-focus sealed tube	20976 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.074
Detector resolution: 9 pixels mm^-1	θmax = 27.5°, θmin = 3.0°
ϕ scans and ω scans with κ offsets	h = −23→23
Absorption correction: multi-scan (SORTAV; Blessing 1995)	k = −24→23
Tmin = 0.320, Tmax = 0.530	l = −25→25
71313 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.071	H-atom parameters constrained
wR(F^2) = 0.196	w = 1/[σ^2(Fo^2) + (0.0721P)^2 + 88.9226P] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max = 0.002
27876 reflections	Δρmax = 4.39 e Å^−3
1276 parameters	Δρmin = −3.56 e Å^−3
86 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00120 (9)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)

are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based

on F, with F set to zero for negative F². The threshold expression of

F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Re1	0.077156 (17)	0.45241 (2)	0.451083 (19)	0.02313 (10)
Re2	−0.067518 (17)	0.41739 (2)	0.429780 (19)	0.02415 (10)
Re3	−0.005419 (17)	0.55589 (2)	0.441191 (19)	0.02331 (10)
Se1	0.01418 (5)	0.32207 (5)	0.44166 (5)	0.02839 (19)
Se2	0.00440 (5)	0.42848 (6)	0.33000 (5)	0.02905 (19)
Se3	0.13269 (5)	0.58729 (6)	0.46397 (5)	0.02838 (19)
Se4	0.14346 (5)	0.47971 (6)	0.57654 (5)	0.02879 (19)
N9	−0.1860 (6)	0.2744 (7)	0.3068 (6)	0.062 (3)
N10	−0.0196 (4)	0.6510 (5)	0.3357 (5)	0.0377 (19)
N11	0.2136 (5)	0.3723 (6)	0.3666 (6)	0.050 (2)
C93	−0.1435 (7)	0.3238 (7)	0.3463 (8)	0.059 (4)
C94	−0.0137 (4)	0.6175 (5)	0.3735 (5)	0.0267 (18)
C95	0.1656 (5)	0.4005 (6)	0.3966 (5)	0.032 (2)
Mn1	−0.01459 (8)	1.13470 (9)	0.83837 (9)	0.0334 (3)
Cl1	−0.07329 (14)	1.03960 (17)	0.54573 (16)	0.0446 (6)
Cl2	−0.13547 (18)	0.81607 (18)	0.6476 (2)	0.0571 (8)
Cl5	0.0671 (3)	1.3194 (3)	1.1451 (2)	0.0847 (12)
Cl6	0.07708 (16)	1.4503 (2)	0.9472 (2)	0.0623 (9)
Cl7	0.2386 (3)	1.0251 (4)	0.8906 (4)	0.116 (2)
Cl8	0.23574 (17)	1.1721 (2)	0.70726 (19)	0.0544 (7)
O1	−0.0244 (4)	1.2072 (5)	0.7763 (5)	0.0471 (19)
H1	0.0015	1.1986	0.7413	0.057*
O2	−0.0064 (7)	1.0573 (8)	0.8998 (6)	0.091 (3)
H2	−0.0239	1.0090	0.8777	0.110*
N1	0.0850 (5)	1.1966 (6)	0.8888 (5)	0.042 (2)
N2	0.0341 (4)	1.0593 (5)	0.7564 (5)	0.0334 (17)
N3	−0.0628 (5)	1.2108 (6)	0.9208 (5)	0.040 (2)
N4	−0.1138 (4)	1.0742 (5)	0.7867 (5)	0.0371 (19)
C1	0.1083 (5)	1.0545 (7)	0.7534 (6)	0.039 (2)
C2	0.1202 (6)	0.9909 (7)	0.6878 (6)	0.043 (2)
H2A	0.1662	0.9738	0.6744	0.051*
C3	0.0527 (6)	0.9581 (7)	0.6466 (6)	0.043 (2)
H3	0.0429	0.9149	0.5987	0.051*
C4	−0.0002 (5)	1.0019 (6)	0.6899 (6)	0.036 (2)
C5	−0.0754 (5)	0.9835 (6)	0.6686 (6)	0.035 (2)
C6	−0.1015 (5)	0.9215 (6)	0.5898 (6)	0.036 (2)
C7	−0.0963 (5)	0.9412 (6)	0.5303 (6)	0.040 (2)
C8	−0.1108 (6)	0.8837 (7)	0.4566 (6)	0.046 (3)
H8A	−0.1072	0.8987	0.4165	0.055*
C9	−0.1306 (6)	0.8048 (8)	0.4425 (7)	0.057 (3)
H9A	−0.1377	0.7650	0.3927	0.068*
C10	−0.1401 (6)	0.7837 (7)	0.5016 (9)	0.057 (3)
H10A	−0.1569	0.7303	0.4924	0.068*
C11	−0.1244 (5)	0.8433 (6)	0.5753 (6)	0.041 (2)
C12	−0.1278 (5)	1.0176 (6)	0.7139 (6)	0.035 (2)
C13	−0.2064 (6)	0.9938 (7)	0.6950 (7)	0.045 (3)
H13A	−0.2314	0.9571	0.6480	0.054*
C14	−0.2372 (6)	1.0334 (8)	0.7568 (7)	0.053 (3)
H14A	−0.2882	1.0277	0.7617	0.063*
C15	−0.1807 (5)	1.0856 (7)	0.8140 (7)	0.042 (2)
C16	−0.1912 (6)	1.1446 (8)	0.8806 (7)	0.051 (3)
Cl3	−0.2973 (5)	1.2324 (5)	0.8428 (4)	0.074 (3)	0.575 (13)
Cl4	−0.2214 (8)	1.0382 (7)	0.9651 (8)	0.125 (5)	0.575 (13)
C17	−0.2666 (5)	1.1338 (6)	0.9065 (5)	0.045 (5)	0.575 (13)
C18	−0.3183 (8)	1.1742 (5)	0.8881 (4)	0.057 (6)	0.575 (13)
C19	−0.3893 (7)	1.1678 (9)	0.9066 (8)	0.069 (7)	0.575 (13)
H19A	−0.4246	1.1954	0.8941	0.083*	0.575 (13)
C20	−0.4087 (6)	1.1209 (11)	0.9436 (10)	0.081 (8)	0.575 (13)
H20A	−0.4573	1.1165	0.9563	0.098*	0.575 (13)
C21	−0.3571 (9)	1.0804 (8)	0.9620 (8)	0.105 (14)	0.575 (13)
H21A	−0.3704	1.0484	0.9872	0.126*	0.575 (13)
C22	−0.2860 (7)	1.0869 (6)	0.9434 (6)	0.072 (9)	0.575 (13)
Cl3A	−0.2618 (7)	1.2720 (9)	0.8377 (6)	0.084 (4)	0.425 (13)
Cl4A	−0.2684 (8)	1.0496 (8)	0.9475 (8)	0.109 (7)	0.425 (13)
C17A	−0.2703 (5)	1.1613 (10)	0.8934 (6)	0.047 (7)	0.425 (13)
C18A	−0.3055 (9)	1.2142 (9)	0.8746 (5)	0.057 (8)	0.425 (13)
C19A	−0.3786 (9)	1.2212 (12)	0.8858 (12)	0.072 (7)	0.425 (13)
H19B	−0.4026	1.2573	0.8729	0.087*	0.425 (13)
C20A	−0.4166 (7)	1.1753 (16)	0.9157 (15)	0.082 (8)	0.425 (13)
H20B	−0.4666	1.1800	0.9234	0.098*	0.425 (13)
C21A	−0.3814 (11)	1.1224 (12)	0.9345 (12)	0.107 (15)	0.425 (13)
H21B	−0.4074	1.0910	0.9550	0.128*	0.425 (13)
C22A	−0.3083 (11)	1.1154 (8)	0.9233 (7)	0.074 (10)	0.425 (13)
C23	−0.1365 (6)	1.2049 (8)	0.9307 (6)	0.047 (3)
C24	−0.1493 (6)	1.2714 (7)	0.9940 (6)	0.049 (3)
H24A	−0.1948	1.2803	1.0136	0.058*
C25	−0.0849 (6)	1.3200 (8)	1.0213 (7)	0.055 (3)
H25	−0.0767	1.3704	1.0629	0.066*
C26	−0.0304 (5)	1.2807 (7)	0.9754 (6)	0.041 (2)
C27	0.0455 (6)	1.3116 (7)	0.9891 (6)	0.048 (3)
C28	0.0700 (6)	1.3899 (9)	1.0515 (7)	0.057 (4)
C29	0.0812 (7)	1.4027 (9)	1.1263 (7)	0.065 (4)
C30	0.0988 (7)	1.4750 (10)	1.1831 (7)	0.068 (4)
H30A	0.1017	1.4811	1.2332	0.082*
C31	0.1126 (7)	1.5408 (10)	1.1674 (9)	0.079 (5)
H31A	0.1278	1.5916	1.2074	0.095*
C32	0.1047 (6)	1.5345 (8)	1.0954 (9)	0.065 (4)
H32A	0.1126	1.5807	1.0863	0.079*
C33	0.0854 (6)	1.4616 (8)	1.0375 (8)	0.061 (4)
C34	0.0977 (6)	1.2695 (7)	0.9482 (7)	0.046 (3)
C35	0.1752 (6)	1.2959 (9)	0.9660 (7)	0.061 (4)
H35A	0.1987	1.3452	1.0039	0.073*
C36	0.2090 (6)	1.2369 (8)	0.9183 (7)	0.059 (4)
H36A	0.2605	1.2359	0.9180	0.070*
C37	0.1517 (6)	1.1766 (7)	0.8689 (6)	0.044 (3)
C38	0.1645 (5)	1.1081 (6)	0.8088 (6)	0.037 (2)
C39	0.2421 (5)	1.0946 (7)	0.7952 (6)	0.038 (2)
C40	0.2799 (5)	1.1221 (6)	0.7505 (6)	0.037 (2)
C41	0.3523 (6)	1.1092 (7)	0.7378 (7)	0.048 (3)
H41A	0.3764	1.1274	0.7058	0.058*
C42	0.3874 (6)	1.0702 (7)	0.7717 (8)	0.054 (3)
H42A	0.4365	1.0611	0.7630	0.065*
C43	0.3529 (7)	1.0432 (10)	0.8193 (9)	0.067 (4)
H43A	0.3778	1.0161	0.8431	0.081*
C44	0.2822 (7)	1.0571 (9)	0.8305 (8)	0.057 (3)
C45	−0.0705 (8)	1.2678 (11)	0.7891 (10)	0.083 (5)
H45A	−0.0644	1.2903	0.7527	0.125*
H45B	−0.0568	1.3098	0.8396	0.125*
H45C	−0.1220	1.2447	0.7836	0.125*
C46	0.0275 (11)	1.0878 (11)	0.9752 (8)	0.091 (3)
H46A	0.0759	1.0704	0.9759	0.137*
H46B	−0.0034	1.0679	1.0038	0.137*
H46C	0.0333	1.1460	0.9975	0.137*
Mn2	0.5000	0.5000	1.0000	0.0254 (4)
Cl9	0.6102 (2)	0.3233 (2)	0.7369 (2)	0.0708 (10)
Cl10	0.6842 (2)	0.6421 (2)	0.8714 (2)	0.0665 (9)
Cl11	0.33343 (17)	0.69502 (18)	0.92222 (19)	0.0557 (7)
Cl12	0.25090 (18)	0.3774 (2)	0.8018 (2)	0.0694 (10)
O3	0.4663 (6)	0.3681 (5)	0.9492 (5)	0.066 (2)
H3A	0.4769	0.3458	0.9769	0.079*
N5	0.6042 (4)	0.4821 (5)	0.9815 (4)	0.0278 (16)
N6	0.4808 (4)	0.5045 (5)	0.9011 (4)	0.0277 (15)
C47	0.6576 (5)	0.4732 (6)	1.0288 (5)	0.032 (2)
C48	0.7248 (5)	0.4643 (8)	0.9965 (6)	0.043 (3)
H48A	0.7700	0.4573	1.0176	0.052*
C49	0.7122 (5)	0.4677 (7)	0.9306 (6)	0.042 (3)
H49A	0.7468	0.4629	0.8961	0.050*
C50	0.6373 (5)	0.4799 (6)	0.9215 (5)	0.033 (2)
C51	0.6038 (5)	0.4871 (6)	0.8594 (5)	0.034 (2)
C52	0.6507 (5)	0.4819 (7)	0.7989 (6)	0.039 (2)
C53	0.6580 (6)	0.4098 (7)	0.7420 (6)	0.044 (3)
C54	0.7043 (7)	0.4063 (10)	0.6882 (7)	0.058 (3)
H54A	0.7104	0.3561	0.6506	0.070*
C55	0.7409 (7)	0.4734 (10)	0.6886 (8)	0.063 (4)
H55A	0.7700	0.4703	0.6501	0.075*
C56	0.7355 (7)	0.5470 (10)	0.7461 (8)	0.060 (4)
H56A	0.7628	0.5942	0.7486	0.073*
C57	0.6895 (6)	0.5498 (7)	0.7993 (6)	0.045 (3)
C58	0.5319 (5)	0.4988 (6)	0.8513 (5)	0.0299 (19)
C59	0.4971 (5)	0.5076 (6)	0.7883 (5)	0.035 (2)
H59A	0.5194	0.5047	0.7456	0.042*
C60	0.4280 (5)	0.5205 (6)	0.8001 (5)	0.035 (2)
H60A	0.3925	0.5291	0.7682	0.042*
C61	0.4181 (5)	0.5189 (5)	0.8715 (5)	0.0271 (18)
C62	0.3518 (5)	0.5283 (5)	0.9032 (5)	0.0276 (18)
C63	0.2866 (5)	0.5373 (7)	0.8589 (5)	0.037 (2)
C64	0.2735 (5)	0.6103 (7)	0.8637 (5)	0.037 (2)
C65	0.2129 (6)	0.6212 (8)	0.8249 (7)	0.049 (3)
H65A	0.2058	0.6722	0.8281	0.059*
C66	0.1622 (6)	0.5522 (10)	0.7801 (7)	0.063 (4)
H66A	0.1187	0.5575	0.7549	0.076*
C67	0.1743 (7)	0.4789 (8)	0.7725 (7)	0.060 (3)
H67A	0.1418	0.4329	0.7395	0.072*
C68	0.2342 (6)	0.4727 (7)	0.8130 (6)	0.047 (3)
C69	0.4310 (9)	0.3179 (8)	0.8796 (8)	0.066 (2)
H69A	0.4223	0.2636	0.8759	0.098*
H69B	0.4616	0.3193	0.8416	0.098*
H69C	0.3838	0.3352	0.8719	0.098*
Mn3	0.5000	1.0000	0.5000	0.0250 (4)
Cl13	0.29272 (14)	0.88880 (19)	0.64024 (17)	0.0474 (6)
Cl14	0.23834 (17)	0.8233 (3)	0.34802 (18)	0.0718 (11)
Cl15	0.58906 (19)	0.71509 (19)	0.31438 (18)	0.0566 (7)
Cl16	0.64286 (18)	0.8230 (2)	0.61302 (18)	0.0550 (7)
O4	0.5177 (4)	1.0344 (4)	0.6238 (4)	0.0398 (16)
H4	0.4881	1.0112	0.6413	0.048*
N7	0.3969 (4)	1.0261 (4)	0.5104 (4)	0.0272 (15)
N8	0.4650 (4)	0.8894 (4)	0.4876 (5)	0.0287 (16)
C70	0.3741 (4)	1.0969 (5)	0.5200 (5)	0.0280 (18)
C71	0.2965 (5)	1.0916 (6)	0.5247 (6)	0.034 (2)
H71A	0.2675	1.1329	0.5321	0.041*
C72	0.2720 (5)	1.0178 (6)	0.5167 (6)	0.032 (2)
H72A	0.2228	0.9971	0.5171	0.038*
C73	0.3353 (4)	0.9763 (5)	0.5074 (5)	0.0289 (19)
C74	0.3330 (5)	0.8976 (6)	0.4984 (6)	0.032 (2)
C75	0.2595 (5)	0.8536 (6)	0.4949 (6)	0.034 (2)
C76	0.2348 (5)	0.8480 (5)	0.5555 (6)	0.033 (2)
C77	0.1636 (6)	0.8118 (6)	0.5553 (7)	0.042 (3)
H77A	0.1484	0.8091	0.5991	0.051*
C78	0.1173 (5)	0.7807 (6)	0.4901 (6)	0.041 (2)
H78A	0.0685	0.7576	0.4886	0.049*
C79	0.1408 (6)	0.7827 (7)	0.4270 (7)	0.045 (3)
H79A	0.1088	0.7585	0.3815	0.054*
C80	0.2103 (5)	0.8193 (6)	0.4282 (6)	0.038 (2)
C81	0.3945 (5)	0.8575 (6)	0.4880 (6)	0.033 (2)
C82	0.3922 (5)	0.7775 (6)	0.4789 (6)	0.039 (2)
H82A	0.3499	0.7436	0.4784	0.047*
C83	0.4613 (5)	0.7583 (5)	0.4710 (6)	0.037 (2)
H83A	0.4766	0.7087	0.4634	0.044*
C84	0.5068 (5)	0.8288 (5)	0.4766 (6)	0.0306 (19)
C85	0.5818 (5)	0.8343 (5)	0.4731 (6)	0.0292 (19)
C86	0.6193 (5)	0.7639 (6)	0.4633 (6)	0.035 (2)
C87	0.6269 (5)	0.7058 (6)	0.3916 (7)	0.039 (2)
C88	0.6624 (6)	0.6424 (7)	0.3833 (8)	0.054 (3)
H88A	0.6668	0.6035	0.3350	0.065*
C89	0.6918 (7)	0.6351 (7)	0.4454 (9)	0.058 (3)
H89A	0.7163	0.5907	0.4389	0.069*
C90	0.6870 (6)	0.6886 (7)	0.5149 (8)	0.050 (3)
H90A	0.7085	0.6826	0.5568	0.060*
C91	0.6493 (6)	0.7539 (6)	0.5245 (7)	0.041 (2)
C92	0.5747 (9)	1.0920 (11)	0.6741 (8)	0.092 (7)
H92A	0.5703	1.0965	0.7246	0.139*
H92B	0.5708	1.1434	0.6729	0.139*
H92C	0.6224	1.0759	0.6597	0.139*
O1W	0.0851 (3)	1.2627 (4)	0.7289 (6)	0.0945 (19)
H1WA	0.0652	1.2890	0.7091	0.080*
H1WB	0.1262	1.2910	0.7468	0.080*
O2W	−0.01625 (15)	0.8880 (7)	0.82516 (8)	0.0945 (19)
H2WA	−0.0353	0.8666	0.7805	0.080*
H2WB	0.0289	0.9053	0.8351	0.080*
O3W	0.47186 (10)	0.2846 (6)	1.03135 (16)	0.0945 (19)
H3WA	0.4358	0.3011	1.0540	0.080*
H3WB	0.5175	0.2890	1.0424	0.080*
O4W	0.49884 (6)	0.9309 (3)	0.6857 (5)	0.0945 (19)
H4WA	0.5335	0.9054	0.6688	0.080*
H4WB	0.4528	0.9219	0.6759	0.080*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Re1	0.01722 (16)	0.02891 (19)	0.02620 (18)	0.00581 (12)	0.00396 (13)	0.01376 (14)
Re2	0.01814 (16)	0.02825 (19)	0.02564 (18)	0.00230 (12)	−0.00030 (13)	0.01162 (14)
Re3	0.01864 (16)	0.02874 (19)	0.02640 (18)	0.00481 (12)	0.00311 (13)	0.01508 (14)
Se1	0.0256 (4)	0.0275 (4)	0.0344 (5)	0.0061 (3)	0.0057 (4)	0.0145 (4)
Se2	0.0280 (4)	0.0372 (5)	0.0231 (4)	0.0089 (4)	0.0030 (3)	0.0129 (4)
Se3	0.0194 (4)	0.0335 (5)	0.0372 (5)	0.0029 (3)	0.0060 (3)	0.0197 (4)
Se4	0.0181 (4)	0.0396 (5)	0.0324 (5)	0.0062 (3)	−0.0016 (3)	0.0191 (4)
N9	0.063 (7)	0.069 (7)	0.050 (6)	−0.006 (6)	−0.022 (5)	0.028 (6)
N10	0.026 (4)	0.042 (5)	0.043 (5)	−0.012 (3)	−0.012 (4)	0.023 (4)
N11	0.042 (5)	0.070 (7)	0.062 (6)	0.030 (5)	0.024 (5)	0.044 (6)
C93	0.059 (7)	0.033 (6)	0.074 (8)	−0.026 (5)	−0.052 (7)	0.029 (6)
C94	0.018 (4)	0.030 (4)	0.031 (4)	−0.001 (3)	0.004 (3)	0.012 (4)
C95	0.029 (5)	0.042 (5)	0.026 (4)	0.005 (4)	0.003 (4)	0.017 (4)
Mn1	0.0266 (7)	0.0373 (8)	0.0342 (8)	0.0038 (6)	0.0067 (6)	0.0126 (6)
Cl1	0.0322 (12)	0.0501 (15)	0.0531 (16)	0.0051 (11)	0.0060 (11)	0.0234 (13)
Cl2	0.0608 (18)	0.0407 (15)	0.072 (2)	0.0115 (13)	0.0166 (16)	0.0236 (15)
Cl5	0.100 (3)	0.088 (3)	0.0460 (19)	−0.001 (2)	0.019 (2)	0.0100 (19)
Cl6	0.0367 (15)	0.062 (2)	0.072 (2)	−0.0002 (13)	−0.0027 (14)	0.0147 (17)
Cl7	0.082 (3)	0.197 (6)	0.156 (5)	0.061 (4)	0.052 (3)	0.144 (5)
Cl8	0.0482 (16)	0.0585 (18)	0.0614 (18)	0.0130 (13)	0.0054 (14)	0.0290 (15)
O1	0.044 (4)	0.049 (5)	0.057 (5)	0.014 (4)	0.022 (4)	0.027 (4)
O2	0.111 (8)	0.100 (8)	0.083 (7)	0.019 (6)	0.023 (6)	0.056 (7)
N1	0.035 (5)	0.050 (5)	0.037 (5)	0.006 (4)	0.007 (4)	0.016 (4)
N2	0.026 (4)	0.036 (4)	0.033 (4)	0.004 (3)	0.003 (3)	0.009 (4)
N3	0.028 (4)	0.055 (6)	0.033 (4)	0.004 (4)	0.007 (3)	0.013 (4)
N4	0.026 (4)	0.041 (5)	0.043 (5)	−0.001 (3)	0.006 (4)	0.018 (4)
C1	0.029 (5)	0.048 (6)	0.041 (6)	0.008 (4)	0.006 (4)	0.020 (5)
C2	0.028 (5)	0.043 (6)	0.049 (6)	0.007 (4)	0.006 (5)	0.011 (5)
C3	0.032 (5)	0.042 (6)	0.044 (6)	0.005 (4)	0.003 (5)	0.008 (5)
C4	0.030 (5)	0.040 (5)	0.040 (5)	0.006 (4)	0.004 (4)	0.018 (5)
C5	0.032 (5)	0.030 (5)	0.036 (5)	0.002 (4)	0.002 (4)	0.008 (4)
C6	0.016 (4)	0.042 (6)	0.048 (6)	0.010 (4)	0.007 (4)	0.016 (5)
C7	0.015 (4)	0.045 (6)	0.047 (6)	0.006 (4)	0.001 (4)	0.008 (5)
C8	0.030 (5)	0.057 (7)	0.038 (6)	0.013 (5)	0.003 (4)	0.006 (5)
C9	0.038 (6)	0.056 (8)	0.049 (7)	0.007 (5)	−0.011 (5)	−0.003 (6)
C10	0.036 (6)	0.033 (6)	0.088 (10)	0.011 (5)	0.005 (6)	0.012 (6)
C11	0.028 (5)	0.038 (6)	0.049 (6)	0.010 (4)	0.003 (4)	0.011 (5)
C12	0.027 (5)	0.036 (5)	0.037 (5)	0.002 (4)	0.001 (4)	0.011 (4)
C13	0.030 (5)	0.047 (6)	0.046 (6)	0.004 (4)	0.007 (5)	0.009 (5)
C14	0.030 (5)	0.060 (8)	0.056 (7)	−0.003 (5)	0.010 (5)	0.013 (6)
C15	0.026 (5)	0.052 (6)	0.050 (6)	0.002 (4)	0.010 (4)	0.021 (5)
C16	0.036 (6)	0.062 (8)	0.042 (6)	−0.002 (5)	0.006 (5)	0.011 (6)
Cl3	0.062 (5)	0.074 (5)	0.079 (5)	0.023 (4)	−0.013 (4)	0.025 (4)
Cl4	0.126 (10)	0.144 (10)	0.177 (12)	0.045 (8)	0.088 (10)	0.122 (10)
C17	0.033 (7)	0.054 (13)	0.044 (9)	−0.002 (8)	0.015 (7)	0.018 (8)
C18	0.031 (9)	0.064 (16)	0.049 (11)	−0.002 (10)	0.003 (8)	−0.001 (10)
C19	0.035 (9)	0.079 (12)	0.061 (11)	0.014 (9)	0.003 (8)	−0.003 (9)
C20	0.055 (11)	0.085 (13)	0.076 (12)	0.004 (10)	0.026 (10)	0.003 (9)
C21	0.09 (2)	0.066 (19)	0.10 (2)	−0.034 (16)	0.052 (19)	−0.013 (15)
C22	0.063 (18)	0.07 (2)	0.081 (18)	0.002 (13)	0.035 (14)	0.030 (14)
Cl3A	0.071 (7)	0.101 (10)	0.070 (6)	0.044 (7)	0.002 (5)	0.020 (6)
Cl4A	0.083 (10)	0.108 (13)	0.110 (10)	−0.036 (9)	0.037 (9)	0.027 (9)
C17A	0.032 (9)	0.058 (15)	0.041 (10)	−0.005 (10)	0.019 (8)	0.012 (10)
C18A	0.034 (11)	0.068 (18)	0.048 (13)	0.004 (12)	−0.001 (10)	0.004 (12)
C19A	0.042 (10)	0.084 (13)	0.062 (11)	0.016 (10)	0.002 (9)	0.000 (9)
C20A	0.059 (12)	0.087 (13)	0.072 (13)	0.003 (11)	0.022 (11)	0.006 (10)
C21A	0.09 (2)	0.07 (2)	0.10 (2)	−0.033 (17)	0.05 (2)	−0.016 (17)
C22A	0.063 (19)	0.08 (2)	0.081 (19)	0.005 (14)	0.033 (15)	0.029 (15)
C23	0.026 (5)	0.069 (8)	0.039 (6)	−0.002 (5)	0.015 (4)	0.016 (6)
C24	0.030 (5)	0.063 (8)	0.036 (6)	0.005 (5)	0.007 (4)	0.005 (5)
C25	0.041 (6)	0.053 (7)	0.050 (7)	0.010 (5)	0.012 (5)	0.000 (6)
C26	0.026 (5)	0.052 (6)	0.037 (5)	0.003 (4)	0.012 (4)	0.009 (5)
C27	0.035 (6)	0.056 (7)	0.039 (6)	−0.004 (5)	0.012 (5)	0.006 (5)
C28	0.025 (5)	0.076 (9)	0.042 (6)	0.000 (5)	0.006 (5)	−0.001 (6)
C29	0.046 (7)	0.075 (9)	0.044 (7)	0.005 (6)	0.015 (6)	−0.005 (6)
C30	0.049 (7)	0.080 (10)	0.038 (7)	−0.007 (7)	0.007 (6)	−0.010 (7)
C31	0.028 (6)	0.085 (11)	0.076 (11)	0.001 (6)	0.013 (6)	−0.014 (9)
C32	0.029 (6)	0.055 (8)	0.075 (10)	0.001 (5)	0.001 (6)	−0.006 (7)
C33	0.019 (5)	0.066 (8)	0.065 (8)	0.000 (5)	0.003 (5)	−0.004 (7)
C34	0.035 (5)	0.048 (6)	0.044 (6)	−0.001 (5)	0.008 (5)	0.008 (5)
C35	0.028 (5)	0.072 (9)	0.054 (7)	0.008 (5)	0.005 (5)	−0.002 (6)
C36	0.029 (5)	0.068 (8)	0.050 (7)	0.000 (5)	0.011 (5)	−0.002 (6)
C37	0.033 (5)	0.057 (7)	0.039 (6)	0.010 (5)	0.009 (5)	0.015 (5)
C38	0.023 (4)	0.040 (6)	0.046 (6)	0.004 (4)	0.002 (4)	0.016 (5)
C39	0.027 (5)	0.046 (6)	0.035 (5)	0.005 (4)	0.004 (4)	0.011 (5)
C40	0.024 (4)	0.038 (5)	0.036 (5)	0.001 (4)	−0.003 (4)	0.004 (4)
C41	0.031 (5)	0.037 (6)	0.062 (7)	0.000 (4)	0.010 (5)	0.007 (5)
C42	0.025 (5)	0.046 (7)	0.075 (9)	0.006 (4)	−0.004 (5)	0.011 (6)
C43	0.047 (7)	0.087 (11)	0.076 (10)	0.024 (7)	0.002 (7)	0.040 (9)
C44	0.040 (6)	0.082 (10)	0.070 (9)	0.022 (6)	0.014 (6)	0.047 (8)
C45	0.060 (9)	0.115 (14)	0.095 (13)	0.037 (9)	0.012 (9)	0.059 (12)
C46	0.111 (8)	0.100 (8)	0.083 (7)	0.019 (6)	0.023 (6)	0.056 (7)
Mn2	0.0182 (8)	0.0352 (10)	0.0219 (9)	0.0015 (7)	−0.0007 (7)	0.0120 (8)
Cl9	0.089 (3)	0.0546 (19)	0.058 (2)	0.0015 (17)	0.0224 (19)	0.0134 (16)
Cl10	0.080 (2)	0.0573 (19)	0.065 (2)	0.0037 (17)	0.0201 (18)	0.0280 (17)
Cl11	0.0475 (16)	0.0469 (16)	0.0641 (19)	0.0063 (12)	−0.0039 (14)	0.0166 (14)
Cl12	0.0480 (17)	0.0524 (18)	0.088 (3)	−0.0010 (14)	−0.0212 (17)	0.0167 (18)
O3	0.085 (6)	0.049 (4)	0.051 (4)	−0.006 (4)	−0.015 (4)	0.017 (4)
N5	0.021 (3)	0.041 (4)	0.023 (4)	0.003 (3)	−0.002 (3)	0.016 (3)
N6	0.023 (3)	0.032 (4)	0.028 (4)	0.003 (3)	0.004 (3)	0.013 (3)
C47	0.021 (4)	0.052 (6)	0.020 (4)	0.008 (4)	−0.001 (3)	0.012 (4)
C48	0.024 (5)	0.075 (8)	0.037 (5)	0.017 (5)	0.002 (4)	0.029 (6)
C49	0.021 (4)	0.069 (8)	0.035 (5)	0.012 (4)	0.005 (4)	0.020 (5)
C50	0.015 (4)	0.053 (6)	0.030 (5)	0.004 (4)	−0.002 (3)	0.018 (4)
C51	0.030 (5)	0.044 (6)	0.027 (5)	−0.002 (4)	0.003 (4)	0.018 (4)
C52	0.027 (5)	0.064 (7)	0.036 (5)	0.013 (5)	0.004 (4)	0.030 (5)
C53	0.043 (6)	0.060 (7)	0.030 (5)	0.007 (5)	0.003 (4)	0.020 (5)
C54	0.042 (6)	0.091 (10)	0.041 (6)	0.016 (7)	0.012 (5)	0.025 (7)
C55	0.044 (7)	0.105 (12)	0.046 (7)	0.012 (7)	0.012 (6)	0.037 (8)
C56	0.051 (7)	0.091 (11)	0.055 (8)	0.016 (7)	0.021 (6)	0.043 (8)
C57	0.042 (6)	0.056 (7)	0.038 (6)	0.005 (5)	0.008 (5)	0.020 (5)
C58	0.024 (4)	0.042 (5)	0.026 (4)	0.002 (4)	−0.001 (3)	0.017 (4)
C59	0.035 (5)	0.047 (6)	0.029 (5)	0.007 (4)	0.002 (4)	0.022 (4)
C60	0.032 (5)	0.049 (6)	0.027 (5)	0.008 (4)	0.002 (4)	0.019 (4)
C61	0.026 (4)	0.030 (5)	0.022 (4)	0.003 (3)	−0.002 (3)	0.008 (4)
C62	0.022 (4)	0.031 (5)	0.026 (4)	−0.003 (3)	−0.008 (3)	0.010 (4)
C63	0.024 (4)	0.056 (6)	0.026 (5)	0.005 (4)	−0.011 (4)	0.016 (5)
C64	0.027 (5)	0.049 (6)	0.030 (5)	0.015 (4)	−0.001 (4)	0.010 (4)
C65	0.045 (6)	0.066 (8)	0.042 (6)	0.019 (6)	0.003 (5)	0.024 (6)
C66	0.033 (6)	0.107 (12)	0.044 (7)	0.025 (7)	−0.013 (5)	0.025 (7)
C67	0.045 (7)	0.062 (8)	0.055 (8)	0.009 (6)	−0.025 (6)	0.013 (6)
C68	0.043 (6)	0.044 (6)	0.038 (6)	−0.002 (5)	−0.020 (5)	0.007 (5)
C69	0.085 (6)	0.049 (4)	0.051 (4)	−0.006 (4)	−0.015 (4)	0.017 (4)
Mn3	0.0150 (8)	0.0233 (9)	0.0357 (10)	−0.0002 (6)	0.0015 (7)	0.0124 (8)
Cl13	0.0306 (12)	0.0611 (17)	0.0511 (16)	0.0000 (11)	0.0011 (11)	0.0262 (14)
Cl14	0.0418 (16)	0.109 (3)	0.0458 (17)	−0.0297 (17)	0.0021 (13)	0.0237 (18)
Cl15	0.0619 (19)	0.0534 (17)	0.0467 (16)	0.0112 (14)	0.0031 (14)	0.0133 (14)
Cl16	0.0570 (17)	0.0586 (18)	0.0504 (16)	0.0091 (14)	−0.0020 (14)	0.0251 (15)
O4	0.031 (4)	0.041 (4)	0.042 (4)	−0.004 (3)	−0.003 (3)	0.016 (3)
N7	0.019 (3)	0.023 (4)	0.036 (4)	−0.001 (3)	0.001 (3)	0.009 (3)
N8	0.017 (3)	0.022 (4)	0.046 (5)	0.004 (3)	0.004 (3)	0.013 (3)
C70	0.017 (4)	0.027 (4)	0.038 (5)	0.001 (3)	−0.003 (3)	0.013 (4)
C71	0.025 (4)	0.031 (5)	0.044 (6)	0.005 (4)	0.003 (4)	0.014 (4)
C72	0.019 (4)	0.029 (5)	0.048 (6)	0.003 (3)	0.006 (4)	0.018 (4)
C73	0.016 (4)	0.028 (5)	0.040 (5)	0.001 (3)	0.004 (4)	0.012 (4)
C74	0.019 (4)	0.032 (5)	0.039 (5)	−0.001 (3)	0.007 (4)	0.011 (4)
C75	0.020 (4)	0.032 (5)	0.050 (6)	0.001 (3)	0.006 (4)	0.016 (4)
C76	0.027 (4)	0.024 (4)	0.045 (6)	0.001 (3)	0.006 (4)	0.012 (4)
C77	0.032 (5)	0.034 (5)	0.069 (8)	0.001 (4)	0.015 (5)	0.030 (5)
C78	0.021 (4)	0.043 (6)	0.051 (6)	−0.005 (4)	0.007 (4)	0.014 (5)
C79	0.030 (5)	0.041 (6)	0.048 (6)	−0.013 (4)	0.007 (5)	0.007 (5)
C80	0.021 (4)	0.040 (6)	0.048 (6)	−0.008 (4)	0.008 (4)	0.015 (5)
C81	0.021 (4)	0.028 (5)	0.045 (6)	0.001 (3)	0.005 (4)	0.012 (4)
C82	0.028 (5)	0.026 (5)	0.058 (7)	−0.004 (4)	0.004 (5)	0.014 (5)
C83	0.035 (5)	0.020 (4)	0.057 (6)	0.009 (4)	0.012 (5)	0.016 (4)
C84	0.022 (4)	0.028 (5)	0.043 (5)	0.003 (3)	0.004 (4)	0.017 (4)
C85	0.024 (4)	0.023 (4)	0.041 (5)	−0.002 (3)	−0.004 (4)	0.015 (4)
C86	0.018 (4)	0.026 (5)	0.064 (7)	0.003 (3)	0.006 (4)	0.022 (5)
C87	0.024 (4)	0.034 (5)	0.061 (7)	0.006 (4)	0.007 (4)	0.021 (5)
C88	0.038 (6)	0.041 (6)	0.072 (9)	0.009 (5)	0.006 (6)	0.012 (6)
C89	0.042 (6)	0.042 (7)	0.093 (11)	0.022 (5)	0.007 (7)	0.029 (7)
C90	0.031 (5)	0.049 (7)	0.083 (9)	0.010 (5)	−0.005 (6)	0.041 (7)
C91	0.032 (5)	0.041 (6)	0.061 (7)	0.009 (4)	0.008 (5)	0.031 (5)
C92	0.092 (12)	0.105 (13)	0.049 (8)	−0.074 (10)	−0.028 (8)	0.028 (8)
O1W	0.089 (4)	0.105 (5)	0.105 (5)	0.014 (4)	0.004 (4)	0.060 (4)
O2W	0.089 (4)	0.105 (5)	0.105 (5)	0.014 (4)	0.004 (4)	0.060 (4)
O3W	0.089 (4)	0.105 (5)	0.105 (5)	0.014 (4)	0.004 (4)	0.060 (4)
O4W	0.089 (4)	0.105 (5)	0.105 (5)	0.014 (4)	0.004 (4)	0.060 (4)

Geometric parameters (Å, º)

Re1—C95	2.111 (9)	C40—C41	1.399 (14)
Re1—Se1	2.5133 (10)	C41—C42	1.356 (18)
Re1—Se2	2.5137 (10)	C41—H41A	0.9500
Re1—Se3	2.5210 (10)	C42—C43	1.40 (2)
Re1—Se4	2.5215 (10)	C42—H42A	0.9500
Re1—Re2^i	2.6332 (5)	C43—C44	1.368 (17)
Re1—Re3	2.6353 (5)	C43—H43A	0.9500
Re1—Re3^i	2.6371 (5)	C45—H45A	0.9800
Re1—Re2	2.6389 (5)	C45—H45B	0.9800
Re2—C93	2.134 (10)	C45—H45C	0.9800
Re2—Se1	2.5141 (9)	C46—H46A	0.9800
Re2—Se2	2.5211 (9)	C46—H46B	0.9800
Re2—Se3^i	2.5234 (9)	C46—H46C	0.9800
Re2—Se4^i	2.5249 (9)	Mn2—N6	2.006 (8)
Re2—Re3	2.6303 (5)	Mn2—N6^ii	2.006 (8)
Re2—Re1^i	2.6332 (5)	Mn2—N5	2.013 (7)
Re2—Re3^i	2.6357 (5)	Mn2—N5^ii	2.013 (7)
Re3—C94	2.106 (9)	Mn2—O3	2.240 (9)
Re3—Se3	2.5167 (9)	Mn2—O3^ii	2.240 (9)
Re3—Se4^i	2.5229 (9)	Cl9—C53	1.720 (13)
Re3—Se2	2.5243 (10)	Cl10—C57	1.746 (13)
Re3—Se1^i	2.5256 (10)	Cl11—C64	1.738 (11)
Re3—Re2^i	2.6357 (5)	Cl12—C68	1.761 (13)
Re3—Re1^i	2.6370 (5)	O3—C69	1.376 (15)
Se1—Re3^i	2.5256 (10)	O3—H3A	0.8400
Se3—Re2^i	2.5234 (9)	N5—C50	1.361 (12)
Se4—Re3^i	2.5229 (9)	N5—C47	1.383 (11)
Se4—Re2^i	2.5249 (9)	N6—C61	1.362 (11)
N9—C93	1.118 (14)	N6—C58	1.391 (11)
N10—C94	1.161 (12)	C47—C62^ii	1.383 (12)
N11—C95	1.150 (13)	C47—C48	1.426 (13)
Mn1—N2	1.999 (8)	C48—C49	1.341 (14)
Mn1—N3	2.006 (9)	C48—H48A	0.9500
Mn1—N4	2.008 (8)	C49—C50	1.432 (12)
Mn1—N1	2.016 (9)	C49—H49A	0.9500
Mn1—O1	2.184 (8)	C50—C51	1.403 (13)
Mn1—O2	2.249 (11)	C51—C58	1.371 (13)
Cl1—C7	1.734 (12)	C51—C52	1.503 (13)
Cl2—C11	1.726 (12)	C52—C53	1.381 (16)
Cl5—C29	1.741 (18)	C52—C57	1.387 (16)
Cl6—C33	1.711 (16)	C53—C54	1.396 (16)
Cl7—C44	1.745 (13)	C54—C55	1.36 (2)
Cl8—C40	1.727 (11)	C54—H54A	0.9500
O1—C45	1.432 (13)	C55—C56	1.40 (2)
O1—H1	0.8400	C55—H55A	0.9500
O2—C46	1.433 (13)	C56—C57	1.387 (16)
O2—H2	0.8400	C56—H56A	0.9500
N1—C37	1.359 (13)	C58—C59	1.443 (12)
N1—C34	1.366 (14)	C59—C60	1.337 (14)
N2—C4	1.367 (13)	C59—H59A	0.9500
N2—C1	1.382 (12)	C60—C61	1.452 (12)
N3—C26	1.350 (14)	C60—H60A	0.9500
N3—C23	1.382 (12)	C61—C62	1.405 (12)
N4—C15	1.380 (13)	C62—C47^ii	1.383 (12)
N4—C12	1.380 (13)	C62—C63	1.503 (12)
C1—C2	1.405 (15)	C63—C64	1.373 (15)
C1—C38	1.416 (15)	C63—C68	1.398 (14)
C2—C3	1.371 (15)	C64—C65	1.391 (14)
C2—H2A	0.9500	C65—C66	1.422 (19)
C3—C4	1.433 (14)	C65—H65A	0.9500
C3—H3	0.9500	C66—C67	1.36 (2)
C4—C5	1.384 (14)	C66—H66A	0.9500
C5—C12	1.384 (14)	C67—C68	1.363 (15)
C5—C6	1.518 (14)	C67—H67A	0.9500
C6—C11	1.378 (15)	C69—H69A	0.9800
C6—C7	1.380 (16)	C69—H69B	0.9800
C7—C8	1.399 (15)	C69—H69C	0.9800
C8—C9	1.385 (18)	Mn3—N8^iii	2.006 (7)
C8—H8A	0.9500	Mn3—N8	2.006 (7)
C9—C10	1.40 (2)	Mn3—N7^iii	2.011 (7)
C9—H9A	0.9500	Mn3—N7	2.011 (7)
C10—C11	1.414 (17)	Mn3—O4^iii	2.258 (7)
C10—H10A	0.9500	Mn3—O4	2.258 (7)
C12—C13	1.445 (14)	Cl13—C76	1.755 (11)
C13—C14	1.345 (16)	Cl14—C80	1.734 (11)
C13—H13A	0.9500	Cl15—C87	1.720 (12)
C14—C15	1.429 (16)	Cl16—C91	1.719 (13)
C14—H14A	0.9500	O4—C92	1.412 (13)
C15—C16	1.369 (16)	O4—H4	0.8400
C16—C23	1.407 (16)	N7—C70	1.368 (11)
C16—C17	1.536 (14)	N7—C73	1.372 (11)
C16—C17A	1.536 (14)	N8—C81	1.373 (11)
Cl3—C18	1.703 (8)	N8—C84	1.384 (11)
Cl4—C22	1.703 (8)	C70—C85^iii	1.398 (12)
C17—C18	1.3900	C70—C71	1.434 (12)
C17—C22	1.3900	C71—C72	1.345 (13)
C18—C19	1.3900	C71—H71A	0.9500
C19—C20	1.3900	C72—C73	1.445 (12)
C19—H19A	0.9500	C72—H72A	0.9500
C20—C21	1.3900	C73—C74	1.399 (13)
C20—H20A	0.9500	C74—C81	1.401 (13)
C21—C22	1.3900	C74—C75	1.491 (12)
C21—H21A	0.9500	C75—C76	1.354 (14)
Cl3A—C18A	1.703 (8)	C75—C80	1.414 (15)
Cl4A—C22A	1.703 (8)	C76—C77	1.411 (13)
C17A—C18A	1.3900	C77—C78	1.367 (16)
C17A—C22A	1.3900	C77—H77A	0.9500
C18A—C19A	1.3900	C78—C79	1.364 (15)
C19A—C20A	1.3900	C78—H78A	0.9500
C19A—H19B	0.9500	C79—C80	1.382 (12)
C20A—C21A	1.3900	C79—H79A	0.9500
C20A—H20B	0.9500	C81—C82	1.423 (13)
C21A—C22A	1.3900	C82—C83	1.357 (14)
C21A—H21B	0.9500	C82—H82A	0.9500
C23—C24	1.410 (16)	C83—C84	1.444 (12)
C24—C25	1.346 (16)	C83—H83A	0.9500
C24—H24A	0.9500	C84—C85	1.382 (12)
C25—C26	1.447 (14)	C85—C70^iii	1.398 (12)
C25—H25	0.9500	C85—C86	1.495 (12)
C26—C27	1.419 (14)	C86—C91	1.388 (15)
C27—C34	1.392 (16)	C86—C87	1.417 (15)
C27—C28	1.473 (17)	C87—C88	1.367 (15)
C28—C29	1.398 (19)	C88—C89	1.37 (2)
C28—C33	1.48 (2)	C88—H88A	0.9500
C29—C30	1.344 (18)	C89—C90	1.344 (19)
C30—C31	1.39 (2)	C89—H89A	0.9500
C30—H30A	0.9500	C90—C91	1.415 (14)
C31—C32	1.38 (2)	C90—H90A	0.9500
C31—H31A	0.9500	C92—H92A	0.9800
C32—C33	1.361 (17)	C92—H92B	0.9800
C32—H32A	0.9500	C92—H92C	0.9800
C34—C35	1.432 (15)	O1W—H1WA	0.8401
C35—C36	1.362 (17)	O1W—H1WB	0.8400
C35—H35A	0.9500	O2W—H2WA	0.8401
C36—C37	1.431 (16)	O2W—H2WB	0.8400
C36—H36A	0.9500	O3W—H3WA	0.8401
C37—C38	1.399 (15)	O3W—H3WB	0.8401
C38—C39	1.499 (13)	O4W—H4WA	0.8400
C39—C40	1.385 (15)	O4W—H4WB	0.8402
C39—C44	1.402 (16)
C95—Re1—Se1	92.8 (3)	C29—C28—C33	115.3 (12)
C95—Re1—Se2	92.1 (2)	C27—C28—C33	120.4 (12)
Se1—Re1—Se2	89.50 (3)	C30—C29—C28	123.7 (16)
C95—Re1—Se3	91.0 (3)	C30—C29—Cl5	119.3 (13)
Se1—Re1—Se3	176.09 (3)	C28—C29—Cl5	116.9 (11)
Se2—Re1—Se3	89.90 (3)	C29—C30—C31	118.9 (15)
C95—Re1—Se4	91.4 (2)	C29—C30—H30A	120.6
Se1—Re1—Se4	90.11 (3)	C31—C30—H30A	120.6
Se2—Re1—Se4	176.48 (3)	C32—C31—C30	121.9 (14)
Se3—Re1—Se4	90.25 (3)	C32—C31—H31A	119.0
C95—Re1—Re2^i	134.1 (3)	C30—C31—H31A	119.0
Se1—Re1—Re2^i	118.53 (3)	C33—C32—C31	119.4 (17)
Se2—Re1—Re2^i	118.68 (3)	C33—C32—H32A	120.3
Se3—Re1—Re2^i	58.58 (2)	C31—C32—H32A	120.3
Se4—Re1—Re2^i	58.61 (2)	C32—C33—C28	120.5 (15)
C95—Re1—Re3	134.7 (3)	C32—C33—Cl6	121.3 (14)
Se1—Re1—Re3	118.18 (2)	C28—C33—Cl6	118.2 (9)
Se2—Re1—Re3	58.66 (2)	N1—C34—C27	126.9 (10)
Se3—Re1—Re3	58.38 (2)	N1—C34—C35	109.6 (10)
Se4—Re1—Re3	118.64 (3)	C27—C34—C35	123.5 (11)
Re2^i—Re1—Re3	60.037 (14)	C36—C35—C34	107.0 (11)
C95—Re1—Re3^i	135.4 (3)	C36—C35—H35A	126.5
Se1—Re1—Re3^i	58.67 (2)	C34—C35—H35A	126.5
Se2—Re1—Re3^i	118.46 (2)	C35—C36—C37	106.5 (10)
Se3—Re1—Re3^i	118.44 (3)	C35—C36—H36A	126.8
Se4—Re1—Re3^i	58.51 (2)	C37—C36—H36A	126.8
Re2^i—Re1—Re3^i	59.879 (13)	N1—C37—C38	126.2 (10)
Re3—Re1—Re3^i	89.868 (15)	N1—C37—C36	110.1 (10)
C95—Re1—Re2	136.0 (3)	C38—C37—C36	123.7 (10)
Se1—Re1—Re2	58.35 (2)	C37—C38—C1	123.6 (9)
Se2—Re1—Re2	58.53 (2)	C37—C38—C39	119.3 (9)
Se3—Re1—Re2	118.20 (2)	C1—C38—C39	116.6 (9)
Se4—Re1—Re2	118.44 (2)	C40—C39—C44	115.9 (9)
Re2^i—Re1—Re2	89.863 (17)	C40—C39—C38	122.4 (10)
Re3—Re1—Re2	59.831 (13)	C44—C39—C38	121.6 (10)
Re3^i—Re1—Re2	59.943 (13)	C39—C40—C41	122.1 (11)
C93—Re2—Se1	92.4 (3)	C39—C40—Cl8	119.1 (8)
C93—Re2—Se2	89.9 (4)	C41—C40—Cl8	118.8 (9)
Se1—Re2—Se2	89.31 (3)	C42—C41—C40	119.2 (12)
C93—Re2—Se3^i	93.9 (4)	C42—C41—H41A	120.4
Se1—Re2—Se3^i	90.00 (3)	C40—C41—H41A	120.4
Se2—Re2—Se3^i	176.18 (3)	C41—C42—C43	121.3 (11)
C93—Re2—Se4^i	91.2 (3)	C41—C42—H42A	119.3
Se1—Re2—Se4^i	176.35 (3)	C43—C42—H42A	119.3
Se2—Re2—Se4^i	90.32 (3)	C44—C43—C42	117.9 (12)
Se3^i—Re2—Se4^i	90.12 (3)	C44—C43—H43A	121.1
C93—Re2—Re3	133.2 (3)	C42—C43—H43A	121.1
Se1—Re2—Re3	118.33 (2)	C43—C44—C39	123.5 (12)
Se2—Re2—Re3	58.64 (2)	C43—C44—Cl7	118.6 (11)
Se3^i—Re2—Re3	118.60 (3)	C39—C44—Cl7	117.9 (9)
Se4^i—Re2—Re3	58.56 (2)	O1—C45—H45A	109.5
C93—Re2—Re1^i	135.9 (4)	O1—C45—H45B	109.5
Se1—Re2—Re1^i	118.69 (3)	H45A—C45—H45B	109.5
Se2—Re2—Re1^i	118.75 (3)	O1—C45—H45C	109.5
Se3^i—Re2—Re1^i	58.49 (2)	H45A—C45—H45C	109.5
Se4^i—Re2—Re1^i	58.48 (2)	H45B—C45—H45C	109.5
Re3—Re2—Re1^i	60.133 (13)	O2—C46—H46A	109.5
C93—Re2—Re3^i	136.8 (3)	O2—C46—H46B	109.5
Se1—Re2—Re3^i	58.68 (2)	H46A—C46—H46B	109.5
Se2—Re2—Re3^i	118.24 (2)	O2—C46—H46C	109.5
Se3^i—Re2—Re3^i	58.35 (2)	H46A—C46—H46C	109.5
Se4^i—Re2—Re3^i	118.49 (3)	H46B—C46—H46C	109.5
Re3—Re2—Re3^i	90.005 (16)	N6—Mn2—N6^ii	180.000 (2)
Re1^i—Re2—Re3^i	60.020 (14)	N6—Mn2—N5	90.3 (3)
C93—Re2—Re1	134.0 (4)	N6^ii—Mn2—N5	89.7 (3)
Se1—Re2—Re1	58.32 (2)	N6—Mn2—N5^ii	89.7 (3)
Se2—Re2—Re1	58.25 (2)	N6^ii—Mn2—N5^ii	90.3 (3)
Se3^i—Re2—Re1	118.33 (3)	N5—Mn2—N5^ii	180.000 (2)
Se4^i—Re2—Re1	118.56 (3)	N6—Mn2—O3	92.0 (3)
Re3—Re2—Re1	60.016 (14)	N6^ii—Mn2—O3	88.0 (3)
Re1^i—Re2—Re1	90.137 (17)	N5—Mn2—O3	89.2 (4)
Re3^i—Re2—Re1	59.994 (14)	N5^ii—Mn2—O3	90.8 (4)
C94—Re3—Se3	92.8 (2)	N6—Mn2—O3^ii	88.0 (3)
C94—Re3—Se4^i	90.6 (2)	N6^ii—Mn2—O3^ii	92.0 (3)
Se3—Re3—Se4^i	176.58 (3)	N5—Mn2—O3^ii	90.8 (4)
C94—Re3—Se2	91.4 (2)	N5^ii—Mn2—O3^ii	89.2 (4)
Se3—Re3—Se2	89.76 (3)	O3—Mn2—O3^ii	180.00
Se4^i—Re3—Se2	90.30 (3)	C69—O3—Mn2	130.1 (8)
C94—Re3—Se1^i	92.8 (2)	C69—O3—H3A	115.0
Se3—Re3—Se1^i	89.89 (3)	Mn2—O3—H3A	115.0
Se4^i—Re3—Se1^i	89.79 (3)	C50—N5—C47	106.1 (7)
Se2—Re3—Se1^i	175.80 (3)	C50—N5—Mn2	127.0 (6)
C94—Re3—Re2	133.8 (2)	C47—N5—Mn2	126.8 (6)
Se3—Re3—Re2	118.68 (3)	C61—N6—C58	106.2 (7)
Se4^i—Re3—Re2	58.63 (2)	C61—N6—Mn2	127.7 (6)
Se2—Re3—Re2	58.52 (2)	C58—N6—Mn2	126.0 (6)
Se1^i—Re3—Re2	118.19 (2)	C62^ii—C47—N5	126.1 (8)
C94—Re3—Re1	135.3 (2)	C62^ii—C47—C48	124.3 (8)
Se3—Re3—Re1	58.54 (2)	N5—C47—C48	109.7 (8)
Se4^i—Re3—Re1	118.77 (3)	C49—C48—C47	106.9 (8)
Se2—Re3—Re1	58.27 (2)	C49—C48—H48A	126.5
Se1^i—Re3—Re1	118.18 (3)	C47—C48—H48A	126.5
Re2—Re3—Re1	60.153 (13)	C48—C49—C50	107.7 (9)
C94—Re3—Re2^i	136.2 (2)	C48—C49—H49A	126.1
Se3—Re3—Re2^i	58.59 (2)	C50—C49—H49A	126.1
Se4^i—Re3—Re2^i	118.51 (3)	N5—C50—C51	125.9 (8)
Se2—Re3—Re2^i	118.20 (3)	N5—C50—C49	109.6 (8)
Se1^i—Re3—Re2^i	58.25 (2)	C51—C50—C49	124.5 (9)
Re2—Re3—Re2^i	89.995 (16)	C58—C51—C50	124.0 (8)
Re1—Re3—Re2^i	59.943 (14)	C58—C51—C52	119.1 (8)
C94—Re3—Re1^i	134.5 (2)	C50—C51—C52	116.9 (8)
Se3—Re3—Re1^i	118.65 (3)	C53—C52—C57	117.6 (10)
Se4^i—Re3—Re1^i	58.45 (2)	C53—C52—C51	121.7 (10)
Se2—Re3—Re1^i	118.49 (3)	C57—C52—C51	120.7 (10)
Se1^i—Re3—Re1^i	58.21 (2)	C52—C53—C54	120.5 (12)
Re2—Re3—Re1^i	59.988 (14)	C52—C53—Cl9	120.1 (8)
Re1—Re3—Re1^i	90.132 (15)	C54—C53—Cl9	119.4 (10)
Re2^i—Re3—Re1^i	60.063 (12)	C55—C54—C53	121.1 (13)
Re1—Se1—Re2	63.32 (2)	C55—C54—H54A	119.4
Re1—Se1—Re3^i	63.11 (2)	C53—C54—H54A	119.4
Re2—Se1—Re3^i	63.07 (2)	C54—C55—C56	119.6 (12)
Re1—Se2—Re2	63.22 (2)	C54—C55—H55A	120.2
Re1—Se2—Re3	63.08 (2)	C56—C55—H55A	120.2
Re2—Se2—Re3	62.84 (2)	C57—C56—C55	118.7 (13)
Re3—Se3—Re1	63.08 (2)	C57—C56—H56A	120.6
Re3—Se3—Re2^i	63.06 (2)	C55—C56—H56A	120.6
Re1—Se3—Re2^i	62.93 (2)	C52—C57—C56	122.3 (12)
Re1—Se4—Re3^i	63.04 (2)	C52—C57—Cl10	119.5 (8)
Re1—Se4—Re2^i	62.91 (2)	C56—C57—Cl10	118.2 (10)
Re3^i—Se4—Re2^i	62.81 (2)	C51—C58—N6	126.7 (8)
N9—C93—Re2	174.7 (14)	C51—C58—C59	124.6 (9)
N10—C94—Re3	178.8 (8)	N6—C58—C59	108.7 (8)
N11—C95—Re1	179.6 (9)	C60—C59—C58	108.3 (8)
N2—Mn1—N3	179.7 (4)	C60—C59—H59A	125.8
N2—Mn1—N4	90.4 (3)	C58—C59—H59A	125.8
N3—Mn1—N4	89.9 (4)	C59—C60—C61	106.4 (8)
N2—Mn1—N1	89.4 (4)	C59—C60—H60A	126.8
N3—Mn1—N1	90.2 (4)	C61—C60—H60A	126.8
N4—Mn1—N1	178.8 (4)	N6—C61—C62	125.7 (8)
N2—Mn1—O1	89.6 (3)	N6—C61—C60	110.4 (8)
N3—Mn1—O1	90.4 (3)	C62—C61—C60	124.0 (8)
N4—Mn1—O1	88.3 (3)	C47^ii—C62—C61	123.9 (8)
N1—Mn1—O1	90.5 (4)	C47^ii—C62—C63	118.4 (8)
N2—Mn1—O2	89.7 (4)	C61—C62—C63	117.7 (8)
N3—Mn1—O2	90.3 (4)	C64—C63—C68	116.0 (9)
N4—Mn1—O2	90.3 (4)	C64—C63—C62	121.8 (9)
N1—Mn1—O2	90.9 (4)	C68—C63—C62	122.1 (10)
O1—Mn1—O2	178.5 (4)	C63—C64—C65	123.4 (10)
C45—O1—Mn1	126.8 (8)	C63—C64—Cl11	119.6 (7)
C45—O1—H1	116.6	C65—C64—Cl11	117.0 (9)
Mn1—O1—H1	116.6	C64—C65—C66	116.6 (12)
C46—O2—Mn1	122.2 (11)	C64—C65—H65A	121.7
C46—O2—H2	118.9	C66—C65—H65A	121.7
Mn1—O2—H2	118.9	C67—C66—C65	121.6 (10)
C37—N1—C34	106.8 (9)	C67—C66—H66A	119.2
C37—N1—Mn1	127.3 (8)	C65—C66—H66A	119.2
C34—N1—Mn1	125.9 (7)	C66—C67—C68	118.6 (12)
C4—N2—C1	105.3 (8)	C66—C67—H67A	120.7
C4—N2—Mn1	126.4 (7)	C68—C67—H67A	120.7
C1—N2—Mn1	128.3 (7)	C67—C68—C63	123.6 (12)
C26—N3—C23	106.1 (9)	C67—C68—Cl12	118.6 (9)
C26—N3—Mn1	126.6 (7)	C63—C68—Cl12	117.6 (8)
C23—N3—Mn1	127.2 (8)	O3—C69—H69A	109.5
C15—N4—C12	107.3 (8)	O3—C69—H69B	109.5
C15—N4—Mn1	127.1 (8)	H69A—C69—H69B	109.5
C12—N4—Mn1	125.3 (7)	O3—C69—H69C	109.5
N2—C1—C2	111.0 (9)	H69A—C69—H69C	109.5
N2—C1—C38	124.1 (9)	H69B—C69—H69C	109.5
C2—C1—C38	124.9 (9)	N8^iii—Mn3—N8	180.00
C3—C2—C1	106.7 (9)	N8^iii—Mn3—N7^iii	89.9 (3)
C3—C2—H2A	126.6	N8—Mn3—N7^iii	90.1 (3)
C1—C2—H2A	126.6	N8^iii—Mn3—N7	90.1 (3)
C2—C3—C4	106.6 (10)	N8—Mn3—N7	89.9 (3)
C2—C3—H3	126.7	N7^iii—Mn3—N7	180.000 (2)
C4—C3—H3	126.7	N8^iii—Mn3—O4^iii	87.0 (3)
N2—C4—C5	125.9 (9)	N8—Mn3—O4^iii	93.0 (3)
N2—C4—C3	110.2 (9)	N7^iii—Mn3—O4^iii	89.0 (3)
C5—C4—C3	123.7 (10)	N7—Mn3—O4^iii	91.0 (3)
C12—C5—C4	124.5 (10)	N8^iii—Mn3—O4	93.0 (3)
C12—C5—C6	118.2 (9)	N8—Mn3—O4	87.0 (3)
C4—C5—C6	117.2 (9)	N7^iii—Mn3—O4	91.0 (3)
C11—C6—C7	118.4 (10)	N7—Mn3—O4	89.0 (3)
C11—C6—C5	121.4 (10)	O4^iii—Mn3—O4	180.00
C7—C6—C5	119.9 (9)	C92—O4—Mn3	125.0 (7)
C6—C7—C8	121.7 (11)	C92—O4—H4	117.5
C6—C7—Cl1	120.1 (8)	Mn3—O4—H4	117.5
C8—C7—Cl1	118.1 (10)	C70—N7—C73	106.5 (7)
C9—C8—C7	119.5 (12)	C70—N7—Mn3	126.5 (6)
C9—C8—H8A	120.3	C73—N7—Mn3	127.0 (6)
C7—C8—H8A	120.3	C81—N8—C84	105.2 (7)
C8—C9—C10	120.0 (11)	C81—N8—Mn3	127.5 (6)
C8—C9—H9A	120.0	C84—N8—Mn3	127.2 (6)
C10—C9—H9A	120.0	N7—C70—C85^iii	126.7 (8)
C9—C10—C11	118.8 (11)	N7—C70—C71	109.4 (8)
C9—C10—H10A	120.6	C85^iii—C70—C71	123.8 (8)
C11—C10—H10A	120.6	C72—C71—C70	108.0 (8)
C6—C11—C10	121.5 (11)	C72—C71—H71A	126.0
C6—C11—Cl2	120.4 (9)	C70—C71—H71A	126.0
C10—C11—Cl2	118.2 (9)	C71—C72—C73	106.4 (8)
N4—C12—C5	125.8 (9)	C71—C72—H72A	126.8
N4—C12—C13	108.7 (9)	C73—C72—H72A	126.8
C5—C12—C13	125.2 (10)	N7—C73—C74	126.1 (8)
C14—C13—C12	106.8 (10)	N7—C73—C72	109.7 (8)
C14—C13—H13A	126.6	C74—C73—C72	124.2 (8)
C12—C13—H13A	126.6	C73—C74—C81	123.7 (8)
C13—C14—C15	108.7 (10)	C73—C74—C75	117.1 (8)
C13—C14—H14A	125.6	C81—C74—C75	119.1 (8)
C15—C14—H14A	125.6	C76—C75—C80	116.6 (8)
C16—C15—N4	125.2 (10)	C76—C75—C74	122.3 (9)
C16—C15—C14	125.9 (10)	C80—C75—C74	121.1 (9)
N4—C15—C14	108.3 (10)	C75—C76—C77	123.7 (10)
C15—C16—C23	125.7 (10)	C75—C76—Cl13	119.3 (7)
C15—C16—C17	114.9 (9)	C77—C76—Cl13	117.0 (8)
C23—C16—C17	118.5 (9)	C78—C77—C76	117.8 (10)
C15—C16—C17A	117.8 (10)	C78—C77—H77A	121.1
C23—C16—C17A	114.4 (10)	C76—C77—H77A	121.1
C17—C16—C17A	25.3 (8)	C79—C78—C77	120.4 (9)
C18—C17—C22	120.0	C79—C78—H78A	119.8
C18—C17—C16	114.3 (11)	C77—C78—H78A	119.8
C22—C17—C16	125.7 (11)	C78—C79—C80	121.1 (11)
C19—C18—C17	120.0	C78—C79—H79A	119.4
C19—C18—Cl3	118.1 (11)	C80—C79—H79A	119.4
C17—C18—Cl3	121.9 (11)	C79—C80—C75	120.3 (10)
C18—C19—C20	120.0	C79—C80—Cl14	120.4 (9)
C18—C19—H19A	120.0	C75—C80—Cl14	119.2 (7)
C20—C19—H19A	120.0	N8—C81—C74	125.7 (8)
C21—C20—C19	120.0	N8—C81—C82	110.6 (8)
C21—C20—H20A	120.0	C74—C81—C82	123.7 (8)
C19—C20—H20A	120.0	C83—C82—C81	107.9 (8)
C22—C21—C20	120.0	C83—C82—H82A	126.1
C22—C21—H21A	120.0	C81—C82—H82A	126.1
C20—C21—H21A	120.0	C82—C83—C84	105.9 (8)
C21—C22—C17	120.0	C82—C83—H83A	127.0
C21—C22—Cl4	121.2 (10)	C84—C83—H83A	127.0
C17—C22—Cl4	118.8 (10)	C85—C84—N8	125.6 (8)
C18A—C17A—C22A	120.0	C85—C84—C83	124.1 (8)
C18A—C17A—C16	125.6 (15)	N8—C84—C83	110.4 (8)
C22A—C17A—C16	114.3 (15)	C84—C85—C70^iii	123.9 (8)
C19A—C18A—C17A	120.0	C84—C85—C86	118.9 (8)
C19A—C18A—Cl3A	117.9 (14)	C70^iii—C85—C86	117.1 (8)
C17A—C18A—Cl3A	122.1 (14)	C91—C86—C87	117.5 (9)
C20A—C19A—C18A	120.0	C91—C86—C85	121.1 (10)
C20A—C19A—H19B	120.0	C87—C86—C85	121.4 (9)
C18A—C19A—H19B	120.0	C88—C87—C86	120.9 (11)
C19A—C20A—C21A	120.0	C88—C87—Cl15	120.1 (10)
C19A—C20A—H20B	120.0	C86—C87—Cl15	118.9 (7)
C21A—C20A—H20B	120.0	C87—C88—C89	119.6 (12)
C20A—C21A—C22A	120.0	C87—C88—H88A	120.2
C20A—C21A—H21B	120.0	C89—C88—H88A	120.2
C22A—C21A—H21B	120.0	C90—C89—C88	122.3 (11)
C21A—C22A—C17A	120.0	C90—C89—H89A	118.9
C21A—C22A—Cl4A	117.7 (16)	C88—C89—H89A	118.9
C17A—C22A—Cl4A	122.3 (16)	C89—C90—C91	118.9 (11)
N3—C23—C16	124.3 (10)	C89—C90—H90A	120.6
N3—C23—C24	110.2 (10)	C91—C90—H90A	120.6
C16—C23—C24	125.3 (10)	C86—C91—C90	120.8 (11)
C25—C24—C23	107.1 (10)	C86—C91—Cl16	119.7 (8)
C25—C24—H24A	126.4	C90—C91—Cl16	119.5 (9)
C23—C24—H24A	126.4	O4—C92—H92A	109.5
C24—C25—C26	106.9 (10)	O4—C92—H92B	109.5
C24—C25—H25	126.5	H92A—C92—H92B	109.5
C26—C25—H25	126.5	O4—C92—H92C	109.5
N3—C26—C27	126.6 (10)	H92A—C92—H92C	109.5
N3—C26—C25	109.5 (9)	H92B—C92—H92C	109.5
C27—C26—C25	123.8 (10)	H1WA—O1W—H1WB	100.8
C34—C27—C26	122.7 (11)	H2WA—O2W—H2WB	119.2
C34—C27—C28	119.0 (10)	H3WA—O3W—H3WB	136.7
C26—C27—C28	118.3 (10)	H4WA—O4W—H4WB	134.9
C29—C28—C27	124.3 (14)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1···O1W	0.84	1.94	2.582 (11)	132
O2—H2···O2W	0.84	2.09	2.864 (17)	154
O3—H3A···O3W	0.84	1.87	2.682 (15)	164
O4—H4···O4W	0.84	2.04	2.688 (14)	133
O1W—H1WA···N10^iv	0.84	1.91	2.753 (9)	180
O1W—H1WB···Cl12^v	0.84	2.55	3.392 (3)	180
O2W—H2WA···Cl2	0.84	2.86	3.670 (4)	163
O3W—H3WA···Cl10^ii	0.84	2.80	3.636 (4)	179
O3W—H3WB···Cl11^ii	0.84	2.74	3.581 (3)	179
O4W—H4WA···Cl16	0.84	2.68	3.518 (3)	179
O4W—H4WB···Cl13	0.84	2.92	3.764 (3)	179

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