Structural study of a manganese(II) `picket-fence' porphyrin complex

`Picket-fence' porphyrin compounds are used in the investigation of inter­actions of hemes with di­oxy­gen, carbon monoxide, nitric monoxide and imidazole ligands. (Cryptand-222)potassium chlorido­[meso-tetra­([alpha],[alpha],[alpha],[alpha]-o-pivalamido­phen­yl)porphyrinato]manganese tetra­hydro­furan monosolvate (cryptand-222 is 4,7,13,16,21,24-hexa­oxa-1,10-di­aza­bicyclo­[8.8.8]hexa­cosa­ne), [K(C₁₈H₃₆N₂O₆)][Mn(C₆₄H₆₄N₈O₄)Cl]·C₄H₈O or [K(222)][Mn(TpivPP)Cl]·THF [systematic name for TpivPP: 5,10,15,20-tetra­kis­(2-tert-butanamido­phen­yl)porphyrin], is a five-coordinate high-spin manganese(II) picket-fence porphyrin complex. It crystallizes with a potassium cation chelated inside a cryptand-222 mol­ecule; the average K-O and K-N distances are 2.83 (4) and 2.995 (13) Å, respectively. All four protecting tert-butyl pickets of the porphyrin are ordered. The porphyrin plane is nearly planar, as indicated by the atomic displacements and the dihedral angles between the mean planes of the pyrrole rings and the 24-atom mean plane. The axial chloride ligand is located inside the mol­ecular cavity on the hindered porphyrin side and the Mn-Cl bond is tilted slightly off the normal to the porphyrin plane by 3.68 (2)°. The out-of-plane displacement of the metal centre relative to the 24-atom mean plane ([Delta]₂₄) is 0.7013 (4) Å, indicating a noticeable porphyrin core doming.

Computing details

Data collection: CrysAlis PRO (Agilent, 2011); cell refinement: CrysAlis PRO (Agilent, 2011); data reduction: CrysAlis PRO (Agilent, 2011); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010).

(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium chlorido[meso-5,10,15,20-tetrakis(2-tert-butanamidophenyl)porphyrinato(2-)]manganese(II) tetrahydrofuran monosolvate

Crystal data

[K(C18H36N2O6)][MnCl(C64H64N8O4)]·C4H8O	F(000) = 3372
Mr = 1587.31	Dx = 1.268 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 17.2598 (3) Å	Cell parameters from 17336 reflections
b = 21.2990 (3) Å	θ = 3.0–28.7°
c = 22.7585 (3) Å	µ = 0.31 mm^−1
β = 96.378 (2)°	T = 200 K
V = 8314.6 (2) Å^3	Block, black
Z = 4	0.20 × 0.20 × 0.10 mm

Data collection

Agilent Xcalibur (Eos, Gemini) diffractometer	14238 reflections with I > 2σ(I)
Detector resolution: 16.2141 pixels mm^-1	Rint = 0.034
ω scans	θmax = 28.7°, θmin = 3.0°
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011)	h = −23→19
Tmin = 0.984, Tmax = 1.000	k = −28→27
65981 measured reflections	l = −28→29
18558 independent reflections

Refinement

Refinement on F^2	5 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.047	H-atom parameters constrained
wR(F^2) = 0.113	w = 1/[σ^2(Fo^2) + (0.0411P)^2 + 8.2684P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.003
18558 reflections	Δρmax = 1.11 e Å^−3
992 parameters	Δρmin = −0.97 e Å^−3

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
Cl1	0.97749 (3)	0.96273 (3)	0.82146 (2)	0.02712 (12)
K1	1.24267 (3)	0.83486 (2)	0.54958 (2)	0.02032 (10)
Mn1	1.03128 (2)	0.93078 (2)	0.73482 (2)	0.01402 (7)
C101	0.97515 (11)	0.79137 (9)	0.71035 (8)	0.0165 (4)
C102	0.89637 (11)	0.85782 (9)	0.66039 (8)	0.0167 (4)
C103	0.90017 (11)	0.97245 (9)	0.63512 (8)	0.0150 (4)
C104	0.98416 (11)	1.04917 (9)	0.65560 (8)	0.0147 (4)
C105	1.11881 (11)	1.05626 (9)	0.70925 (8)	0.0151 (4)
C106	1.19913 (11)	0.98915 (9)	0.75751 (8)	0.0157 (4)
C107	1.19430 (11)	0.87459 (9)	0.78299 (8)	0.0169 (4)
C108	1.10914 (12)	0.79850 (9)	0.76439 (8)	0.0169 (4)
C201	0.90592 (12)	0.75679 (9)	0.68826 (9)	0.0215 (4)
H20A	0.8963	0.7135	0.6943	0.026*
C202	0.85766 (12)	0.79761 (9)	0.65756 (9)	0.0213 (4)
H20B	0.8075	0.7885	0.6377	0.026*
C203	0.86796 (12)	1.02762 (9)	0.60465 (9)	0.0188 (4)
H20C	0.8198	1.0301	0.5802	0.023*
C204	0.91904 (12)	1.07491 (9)	0.61741 (8)	0.0181 (4)
H20D	0.9134	1.1171	0.6039	0.022*
C205	1.19125 (12)	1.08912 (9)	0.72555 (8)	0.0179 (4)
H20E	1.2020	1.1317	0.7170	0.021*
C206	1.24077 (12)	1.04800 (9)	0.75514 (9)	0.0185 (4)
H20F	1.2929	1.0561	0.7713	0.022*
C207	1.23004 (12)	0.81770 (9)	0.80801 (9)	0.0205 (4)
H20G	1.2807	0.8139	0.8287	0.025*
C208	1.17776 (12)	0.77105 (9)	0.79640 (9)	0.0207 (4)
H20H	1.1848	0.7282	0.8072	0.025*
C301	1.04113 (12)	0.76548 (9)	0.74344 (8)	0.0165 (4)
C302	0.86537 (11)	0.91263 (9)	0.63264 (8)	0.0155 (4)
C303	1.05262 (11)	1.08175 (8)	0.67595 (8)	0.0146 (4)
C304	1.23065 (11)	0.93356 (9)	0.78361 (8)	0.0162 (4)
N1	0.96709 (9)	0.85288 (7)	0.69335 (7)	0.0155 (3)
N2	0.97041 (9)	0.98696 (7)	0.66582 (7)	0.0143 (3)
N3	1.12525 (9)	0.99570 (7)	0.72941 (7)	0.0146 (3)
N4	1.12068 (9)	0.86154 (7)	0.75741 (7)	0.0163 (3)
C1	1.03725 (11)	0.69649 (9)	0.75621 (9)	0.0180 (4)
C2	1.04129 (12)	0.65275 (9)	0.71149 (9)	0.0213 (4)
H2A	1.0494	0.6669	0.6731	0.026*
C3	1.03375 (14)	0.58907 (10)	0.72143 (10)	0.0268 (5)
H3A	1.0371	0.5599	0.6903	0.032*
C4	1.02134 (14)	0.56839 (10)	0.77712 (10)	0.0296 (5)
H4A	1.0156	0.5248	0.7841	0.036*
C5	1.01716 (14)	0.61058 (10)	0.82283 (10)	0.0292 (5)
H5A	1.0090	0.5959	0.8611	0.035*
C6	1.02489 (13)	0.67494 (9)	0.81275 (9)	0.0224 (4)
C7	1.01490 (12)	0.71404 (10)	0.91515 (9)	0.0219 (4)
C8	1.01983 (14)	0.77528 (10)	0.95107 (9)	0.0258 (5)
C9	0.98399 (16)	0.83125 (11)	0.91606 (11)	0.0362 (6)
H9A	0.9300	0.8214	0.9008	0.054*
H9B	1.0142	0.8402	0.8830	0.054*
H9C	0.9848	0.8681	0.9420	0.054*
C10	1.10654 (15)	0.78806 (12)	0.96934 (12)	0.0392 (6)
H10A	1.1330	0.7948	0.9339	0.059*
H10B	1.1122	0.8256	0.9943	0.059*
H10C	1.1299	0.7520	0.9914	0.059*
C11	0.97894 (18)	0.76489 (13)	1.00635 (11)	0.0427 (7)
H11A	1.0024	0.7289	1.0284	0.064*
H11B	0.9846	0.8025	1.0313	0.064*
H11C	0.9235	0.7566	0.9948	0.064*
C12	0.78675 (12)	0.90490 (9)	0.59845 (9)	0.0184 (4)
C13	0.77998 (13)	0.88326 (10)	0.54047 (9)	0.0231 (4)
H13A	0.8255	0.8773	0.5212	0.028*
C14	0.70741 (14)	0.87030 (10)	0.51064 (10)	0.0278 (5)
H14A	0.7032	0.8544	0.4714	0.033*
C15	0.64133 (13)	0.88063 (10)	0.53809 (10)	0.0288 (5)
H15A	0.5916	0.8726	0.5172	0.035*
C16	0.64638 (13)	0.90258 (10)	0.59557 (10)	0.0274 (5)
H16A	0.6004	0.9102	0.6139	0.033*
C17	0.71942 (12)	0.91347 (10)	0.62637 (9)	0.0215 (4)
C18	0.67842 (12)	0.92934 (10)	0.72783 (10)	0.0235 (4)
C19	0.71798 (12)	0.93555 (10)	0.79131 (10)	0.0246 (5)
C20	0.65501 (14)	0.93514 (13)	0.83337 (11)	0.0349 (6)
H20I	0.6197	0.9708	0.8244	0.052*
H20J	0.6254	0.8959	0.8285	0.052*
H20K	0.6794	0.9385	0.8742	0.052*
C21	0.76366 (14)	0.99744 (11)	0.79764 (11)	0.0327 (5)
H21A	0.8040	0.9974	0.7705	0.049*
H21B	0.7280	1.0327	0.7881	0.049*
H21C	0.7882	1.0018	0.8384	0.049*
C22	0.77277 (14)	0.87984 (11)	0.80564 (11)	0.0311 (5)
H22A	0.8133	0.8799	0.7787	0.047*
H22B	0.7971	0.8833	0.8465	0.047*
H22C	0.7430	0.8406	0.8008	0.047*
C23	1.05898 (11)	1.14865 (9)	0.65651 (8)	0.0150 (4)
C24	1.10624 (12)	1.16328 (9)	0.61260 (9)	0.0200 (4)
H24A	1.1332	1.1305	0.5952	0.024*
C25	1.11491 (12)	1.22454 (10)	0.59375 (9)	0.0224 (4)
H25A	1.1470	1.2336	0.5635	0.027*
C26	1.07609 (12)	1.27234 (9)	0.61968 (9)	0.0213 (4)
H26A	1.0819	1.3145	0.6073	0.026*
C27	1.02905 (12)	1.25913 (9)	0.66328 (9)	0.0200 (4)
H27A	1.0030	1.2923	0.6809	0.024*
C28	1.01956 (11)	1.19760 (9)	0.68158 (8)	0.0161 (4)
C29	0.91079 (12)	1.21558 (10)	0.74252 (9)	0.0214 (4)
C30	0.87020 (13)	1.18985 (10)	0.79408 (9)	0.0230 (4)
C31	0.86661 (15)	1.24381 (11)	0.83828 (10)	0.0334 (5)
H31A	0.8408	1.2801	0.8181	0.050*
H31B	0.8371	1.2304	0.8704	0.050*
H31C	0.9196	1.2555	0.8545	0.050*
C32	0.91032 (15)	1.13319 (12)	0.82526 (11)	0.0358 (6)
H32A	0.9635	1.1447	0.8413	0.054*
H32B	0.8810	1.1198	0.8575	0.054*
H32C	0.9123	1.0987	0.7969	0.054*
C33	0.78705 (14)	1.17247 (12)	0.76875 (11)	0.0353 (6)
H33A	0.7617	1.2091	0.7488	0.053*
H33B	0.7888	1.1381	0.7403	0.053*
H33C	0.7575	1.1591	0.8009	0.053*
C34	1.31150 (11)	0.93851 (9)	0.81507 (8)	0.0167 (4)
C35	1.37498 (12)	0.91747 (9)	0.78820 (9)	0.0194 (4)
H35A	1.3667	0.8988	0.7501	0.023*
C36	1.45029 (12)	0.92319 (9)	0.81594 (9)	0.0213 (4)
H36A	1.4934	0.9095	0.7967	0.026*
C37	1.46185 (12)	0.94905 (10)	0.87173 (10)	0.0229 (4)
H37A	1.5133	0.9522	0.8912	0.027*
C38	1.39985 (12)	0.97045 (10)	0.89987 (9)	0.0229 (4)
H38A	1.4088	0.9883	0.9383	0.028*
C39	1.32409 (12)	0.96565 (9)	0.87165 (9)	0.0204 (4)
C40	1.25169 (13)	1.01610 (10)	0.94914 (9)	0.0235 (4)
C41	1.16770 (13)	1.02912 (11)	0.96172 (10)	0.0288 (5)
C42	1.12256 (15)	0.96738 (12)	0.96264 (12)	0.0410 (6)
H42A	1.1206	0.9471	0.9239	0.062*
H42B	1.1487	0.9396	0.9929	0.062*
H42C	1.0694	0.9759	0.9717	0.062*
C43	1.12716 (16)	1.07239 (13)	0.91395 (13)	0.0455 (7)
H43A	1.1259	1.0520	0.8753	0.068*
H43B	1.0738	1.0808	0.9226	0.068*
H43C	1.1559	1.1120	0.9135	0.068*
C44	1.17019 (17)	1.06009 (15)	1.02221 (13)	0.0512 (8)
H44A	1.1990	1.0997	1.0221	0.077*
H44B	1.1169	1.0684	1.0312	0.077*
H44C	1.1962	1.0321	1.0523	0.077*
N5	1.01866 (12)	0.72094 (8)	0.85641 (8)	0.0294 (4)
H5	1.0169	0.7600	0.8436	0.035*
N6	0.72999 (10)	0.93052 (9)	0.68634 (8)	0.0280 (4)
H6A	0.7770	0.9440	0.6992	0.034*
N7	0.97367 (10)	1.18289 (8)	0.72734 (7)	0.0185 (3)
H7A	0.9870	1.1491	0.7483	0.022*
N8	1.25761 (10)	0.98548 (9)	0.89729 (8)	0.0259 (4)
H8A	1.2128	0.9767	0.8765	0.031*
O1	1.01091 (11)	0.66306 (7)	0.93834 (7)	0.0340 (4)
O2	0.60861 (9)	0.92353 (8)	0.71525 (7)	0.0342 (4)
O3	0.88698 (10)	1.26286 (8)	0.71641 (8)	0.0380 (4)
O4	1.30841 (10)	1.03157 (8)	0.98270 (7)	0.0359 (4)
C45	1.10066 (15)	0.71835 (12)	0.47510 (11)	0.0342 (6)
H45A	1.0632	0.7505	0.4581	0.041*
H45B	1.0736	0.6773	0.4723	0.041*
C46	1.16806 (16)	0.71585 (11)	0.43892 (11)	0.0345 (6)
H46A	1.2073	0.6853	0.4564	0.041*
H46B	1.1499	0.7020	0.3982	0.041*
C47	1.26249 (14)	0.77805 (12)	0.40014 (10)	0.0321 (5)
H47A	1.2418	0.7640	0.3600	0.038*
H47B	1.3048	0.7490	0.4155	0.038*
C48	1.29397 (14)	0.84330 (12)	0.39747 (9)	0.0307 (5)
H48A	1.3343	0.8448	0.3698	0.037*
H48B	1.2516	0.8726	0.3830	0.037*
C49	1.36470 (14)	0.92053 (11)	0.45440 (10)	0.0290 (5)
H49A	1.3255	0.9543	0.4467	0.035*
H49B	1.3994	0.9214	0.4226	0.035*
C50	1.41170 (13)	0.93084 (11)	0.51358 (10)	0.0270 (5)
H50A	1.4486	0.8954	0.5214	0.032*
H50B	1.4429	0.9697	0.5116	0.032*
C51	1.15582 (15)	0.67707 (11)	0.56856 (11)	0.0347 (6)
H51A	1.1901	0.6554	0.5429	0.042*
H51B	1.1127	0.6480	0.5748	0.042*
C52	1.20183 (15)	0.69025 (12)	0.62732 (11)	0.0346 (6)
H52A	1.1700	0.7154	0.6522	0.042*
H52B	1.2157	0.6503	0.6480	0.042*
C53	1.31928 (14)	0.73152 (12)	0.67259 (10)	0.0317 (5)
H53A	1.3333	0.6900	0.6901	0.038*
H53B	1.2910	0.7554	0.7008	0.038*
C54	1.39149 (13)	0.76615 (11)	0.66123 (10)	0.0285 (5)
H54A	1.4284	0.7675	0.6978	0.034*
H54B	1.4172	0.7443	0.6303	0.034*
C55	1.43878 (13)	0.86426 (10)	0.63496 (10)	0.0260 (5)
H55A	1.4662	0.8460	0.6030	0.031*
H55B	1.4749	0.8640	0.6719	0.031*
C56	1.41402 (13)	0.93042 (10)	0.61939 (10)	0.0272 (5)
H56A	1.3855	0.9474	0.6513	0.033*
H56B	1.4612	0.9565	0.6176	0.033*
C57	1.05497 (14)	0.75530 (12)	0.56505 (12)	0.0355 (6)
H57A	1.0684	0.7560	0.6085	0.043*
H57B	1.0119	0.7249	0.5561	0.043*
C58	1.02657 (14)	0.81928 (12)	0.54515 (11)	0.0344 (6)
H58A	1.0129	0.8196	0.5017	0.041*
H58B	0.9794	0.8303	0.5640	0.041*
C59	1.06258 (13)	0.92577 (11)	0.54597 (10)	0.0292 (5)
H59A	1.0100	0.9337	0.5579	0.035*
H59B	1.0603	0.9317	0.5027	0.035*
C60	1.11973 (14)	0.97002 (11)	0.57695 (11)	0.0322 (5)
H60A	1.1022	1.0137	0.5690	0.039*
H60B	1.1232	0.9628	0.6201	0.039*
C61	1.25191 (14)	0.99785 (11)	0.59118 (11)	0.0308 (5)
H61A	1.2627	0.9801	0.6314	0.037*
H61B	1.2330	1.0414	0.5946	0.037*
C62	1.32497 (14)	0.99754 (10)	0.56081 (11)	0.0296 (5)
H62A	1.3116	1.0097	0.5189	0.035*
H62B	1.3614	1.0294	0.5796	0.035*
N9	1.12303 (11)	0.73303 (9)	0.53768 (8)	0.0279 (4)
N10	1.36440 (10)	0.93620 (8)	0.56310 (8)	0.0222 (4)
O5	1.20222 (9)	0.77693 (7)	0.43767 (7)	0.0281 (3)
O6	1.32680 (9)	0.86139 (7)	0.45499 (6)	0.0275 (3)
O7	1.27090 (9)	0.72376 (7)	0.61824 (6)	0.0270 (3)
O8	1.37130 (8)	0.82805 (7)	0.64252 (6)	0.0246 (3)
O9	1.08639 (9)	0.86347 (7)	0.56131 (7)	0.0286 (3)
O10	1.19450 (9)	0.96118 (7)	0.55722 (7)	0.0266 (3)
C1S	0.8305 (3)	0.6000 (2)	0.59808 (19)	0.107 (2)
H1SA	0.7983	0.5620	0.5890	0.129*
H1SB	0.8485	0.6002	0.6409	0.129*
C2S	0.7867 (2)	0.6539 (2)	0.58276 (17)	0.0717 (11)
H2SA	0.7939	0.6852	0.6151	0.086*
H2SB	0.7306	0.6433	0.5754	0.086*
C3S	0.8140 (3)	0.6784 (3)	0.5303 (3)	0.148 (3)
H3SA	0.7700	0.6801	0.4985	0.178*
H3SB	0.8330	0.7218	0.5379	0.178*
C4S	0.8726 (3)	0.64305 (16)	0.51159 (13)	0.0720 (12)
H4SA	0.9156	0.6704	0.5016	0.086*
H4SB	0.8530	0.6184	0.4761	0.086*
O1S	0.9006 (3)	0.59968 (19)	0.56226 (17)	0.1484 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cl1	0.0302 (3)	0.0293 (3)	0.0231 (2)	0.0045 (2)	0.0085 (2)	−0.0006 (2)
K1	0.0197 (2)	0.0203 (2)	0.0209 (2)	0.00031 (17)	0.00216 (17)	−0.00032 (17)
Mn1	0.01294 (14)	0.01214 (14)	0.01662 (14)	0.00003 (11)	0.00004 (11)	0.00194 (11)
C101	0.0174 (10)	0.0139 (9)	0.0185 (9)	−0.0004 (8)	0.0036 (8)	0.0005 (7)
C102	0.0145 (9)	0.0157 (9)	0.0201 (9)	−0.0019 (8)	0.0034 (8)	−0.0016 (8)
C103	0.0130 (9)	0.0161 (9)	0.0161 (9)	0.0007 (7)	0.0020 (7)	0.0000 (7)
C104	0.0156 (9)	0.0138 (9)	0.0153 (9)	0.0011 (7)	0.0043 (7)	0.0001 (7)
C105	0.0163 (9)	0.0138 (9)	0.0154 (9)	0.0007 (7)	0.0022 (7)	−0.0009 (7)
C106	0.0144 (9)	0.0158 (9)	0.0167 (9)	−0.0001 (7)	0.0016 (7)	−0.0006 (7)
C107	0.0160 (10)	0.0168 (9)	0.0178 (9)	0.0028 (8)	0.0018 (8)	0.0012 (8)
C108	0.0183 (10)	0.0142 (9)	0.0182 (9)	0.0018 (8)	0.0023 (8)	0.0024 (8)
C201	0.0196 (10)	0.0164 (10)	0.0282 (11)	−0.0033 (8)	0.0013 (8)	0.0014 (8)
C202	0.0187 (10)	0.0170 (10)	0.0275 (11)	−0.0041 (8)	−0.0011 (8)	0.0011 (8)
C203	0.0156 (10)	0.0187 (10)	0.0215 (10)	0.0011 (8)	−0.0014 (8)	0.0028 (8)
C204	0.0182 (10)	0.0150 (9)	0.0207 (9)	0.0019 (8)	0.0005 (8)	0.0032 (8)
C205	0.0204 (10)	0.0128 (9)	0.0203 (9)	−0.0008 (8)	0.0014 (8)	−0.0012 (8)
C206	0.0157 (10)	0.0189 (10)	0.0204 (9)	−0.0026 (8)	−0.0002 (8)	−0.0013 (8)
C207	0.0179 (10)	0.0188 (10)	0.0240 (10)	0.0033 (8)	−0.0011 (8)	0.0043 (8)
C208	0.0219 (11)	0.0149 (9)	0.0250 (10)	0.0044 (8)	0.0004 (8)	0.0054 (8)
C301	0.0197 (10)	0.0134 (9)	0.0168 (9)	0.0008 (8)	0.0038 (8)	0.0021 (7)
C302	0.0132 (9)	0.0163 (9)	0.0172 (9)	−0.0015 (7)	0.0018 (7)	0.0004 (7)
C303	0.0166 (10)	0.0129 (9)	0.0149 (8)	0.0000 (7)	0.0038 (7)	−0.0012 (7)
C304	0.0128 (9)	0.0191 (10)	0.0164 (9)	0.0010 (8)	0.0003 (7)	−0.0007 (8)
N1	0.0152 (8)	0.0133 (8)	0.0179 (8)	−0.0006 (6)	0.0009 (6)	0.0017 (6)
N2	0.0131 (8)	0.0131 (8)	0.0167 (8)	−0.0003 (6)	0.0018 (6)	0.0012 (6)
N3	0.0141 (8)	0.0133 (8)	0.0159 (7)	0.0005 (6)	−0.0003 (6)	0.0011 (6)
N4	0.0153 (8)	0.0146 (8)	0.0186 (8)	0.0004 (6)	0.0007 (6)	0.0020 (6)
C1	0.0165 (10)	0.0133 (9)	0.0240 (10)	0.0012 (8)	0.0013 (8)	0.0028 (8)
C2	0.0229 (11)	0.0186 (10)	0.0230 (10)	−0.0005 (8)	0.0046 (8)	0.0021 (8)
C3	0.0329 (13)	0.0163 (10)	0.0313 (11)	0.0007 (9)	0.0043 (10)	−0.0003 (9)
C4	0.0394 (14)	0.0137 (10)	0.0356 (12)	0.0018 (9)	0.0041 (10)	0.0044 (9)
C5	0.0418 (14)	0.0178 (10)	0.0291 (11)	0.0010 (10)	0.0091 (10)	0.0078 (9)
C6	0.0269 (11)	0.0159 (10)	0.0248 (10)	0.0019 (8)	0.0043 (9)	0.0023 (8)
C7	0.0205 (11)	0.0229 (11)	0.0214 (10)	−0.0008 (8)	−0.0010 (8)	0.0051 (8)
C8	0.0321 (12)	0.0227 (11)	0.0226 (10)	0.0007 (9)	0.0023 (9)	0.0020 (9)
C9	0.0515 (16)	0.0245 (12)	0.0325 (12)	0.0100 (11)	0.0042 (11)	−0.0010 (10)
C10	0.0385 (15)	0.0274 (12)	0.0494 (15)	−0.0037 (11)	−0.0052 (12)	−0.0052 (11)
C11	0.0625 (19)	0.0408 (15)	0.0265 (12)	−0.0072 (13)	0.0131 (12)	−0.0025 (11)
C12	0.0163 (10)	0.0130 (9)	0.0249 (10)	−0.0018 (8)	−0.0027 (8)	0.0050 (8)
C13	0.0230 (11)	0.0205 (10)	0.0249 (10)	−0.0009 (9)	−0.0007 (9)	0.0028 (9)
C14	0.0322 (13)	0.0243 (11)	0.0242 (11)	−0.0062 (9)	−0.0084 (9)	0.0022 (9)
C15	0.0219 (11)	0.0281 (12)	0.0330 (12)	−0.0073 (9)	−0.0113 (9)	0.0087 (10)
C16	0.0175 (11)	0.0278 (12)	0.0358 (12)	−0.0038 (9)	−0.0019 (9)	0.0078 (10)
C17	0.0175 (10)	0.0190 (10)	0.0272 (10)	−0.0020 (8)	−0.0012 (8)	0.0028 (8)
C18	0.0157 (10)	0.0202 (10)	0.0347 (12)	−0.0019 (8)	0.0035 (9)	−0.0012 (9)
C19	0.0156 (10)	0.0267 (11)	0.0321 (11)	−0.0018 (9)	0.0049 (9)	−0.0051 (9)
C20	0.0212 (12)	0.0489 (15)	0.0358 (13)	−0.0017 (11)	0.0084 (10)	−0.0040 (11)
C21	0.0293 (13)	0.0304 (12)	0.0390 (13)	−0.0079 (10)	0.0058 (10)	−0.0090 (11)
C22	0.0251 (12)	0.0334 (13)	0.0345 (12)	0.0027 (10)	0.0019 (10)	0.0002 (10)
C23	0.0140 (9)	0.0133 (9)	0.0168 (9)	−0.0013 (7)	−0.0025 (7)	0.0005 (7)
C24	0.0194 (10)	0.0170 (10)	0.0239 (10)	0.0003 (8)	0.0035 (8)	−0.0002 (8)
C25	0.0200 (11)	0.0212 (10)	0.0262 (11)	−0.0030 (8)	0.0034 (8)	0.0057 (9)
C26	0.0194 (10)	0.0140 (9)	0.0293 (11)	−0.0030 (8)	−0.0034 (8)	0.0058 (8)
C27	0.0204 (10)	0.0131 (9)	0.0258 (10)	0.0004 (8)	−0.0010 (8)	−0.0010 (8)
C28	0.0150 (9)	0.0147 (9)	0.0177 (9)	−0.0012 (7)	−0.0019 (7)	0.0002 (8)
C29	0.0204 (11)	0.0203 (10)	0.0236 (10)	0.0022 (8)	0.0027 (8)	−0.0010 (8)
C30	0.0246 (11)	0.0224 (10)	0.0227 (10)	0.0022 (9)	0.0060 (9)	−0.0008 (9)
C31	0.0375 (14)	0.0326 (13)	0.0315 (12)	0.0003 (11)	0.0093 (10)	−0.0072 (10)
C32	0.0410 (15)	0.0343 (13)	0.0342 (13)	0.0090 (11)	0.0140 (11)	0.0123 (11)
C33	0.0312 (13)	0.0435 (15)	0.0317 (12)	−0.0092 (11)	0.0059 (10)	0.0004 (11)
C34	0.0149 (10)	0.0148 (9)	0.0195 (9)	−0.0001 (7)	−0.0015 (8)	0.0044 (8)
C35	0.0193 (10)	0.0153 (9)	0.0236 (10)	0.0011 (8)	0.0025 (8)	0.0025 (8)
C36	0.0155 (10)	0.0161 (10)	0.0325 (11)	0.0024 (8)	0.0036 (8)	0.0048 (9)
C37	0.0141 (10)	0.0227 (10)	0.0306 (11)	−0.0015 (8)	−0.0030 (8)	0.0074 (9)
C38	0.0186 (10)	0.0290 (11)	0.0198 (10)	−0.0041 (9)	−0.0034 (8)	0.0021 (9)
C39	0.0173 (10)	0.0204 (10)	0.0233 (10)	0.0003 (8)	0.0010 (8)	0.0036 (8)
C40	0.0252 (11)	0.0203 (10)	0.0249 (10)	0.0003 (9)	0.0019 (9)	−0.0004 (9)
C41	0.0236 (12)	0.0305 (12)	0.0326 (12)	−0.0012 (9)	0.0041 (9)	−0.0103 (10)
C42	0.0344 (14)	0.0402 (15)	0.0516 (16)	−0.0091 (12)	0.0184 (12)	−0.0085 (13)
C43	0.0304 (14)	0.0450 (16)	0.0607 (18)	0.0114 (12)	0.0040 (13)	0.0009 (14)
C44	0.0366 (16)	0.068 (2)	0.0502 (17)	−0.0015 (14)	0.0110 (13)	−0.0302 (15)
N5	0.0519 (13)	0.0139 (8)	0.0240 (9)	0.0028 (8)	0.0109 (9)	0.0049 (7)
N6	0.0138 (9)	0.0405 (11)	0.0294 (10)	−0.0066 (8)	0.0017 (7)	−0.0059 (9)
N7	0.0206 (9)	0.0136 (8)	0.0216 (8)	0.0028 (7)	0.0039 (7)	0.0029 (7)
N8	0.0140 (9)	0.0406 (11)	0.0224 (9)	0.0002 (8)	−0.0019 (7)	−0.0065 (8)
O1	0.0537 (11)	0.0240 (8)	0.0226 (8)	−0.0088 (8)	−0.0039 (7)	0.0081 (7)
O2	0.0137 (8)	0.0492 (11)	0.0396 (9)	−0.0033 (7)	0.0029 (7)	−0.0027 (8)
O3	0.0376 (10)	0.0329 (9)	0.0466 (10)	0.0188 (8)	0.0192 (8)	0.0166 (8)
O4	0.0265 (9)	0.0440 (10)	0.0355 (9)	−0.0007 (8)	−0.0035 (7)	−0.0168 (8)
C45	0.0334 (13)	0.0322 (13)	0.0352 (13)	−0.0088 (11)	−0.0045 (11)	−0.0056 (10)
C46	0.0454 (15)	0.0264 (12)	0.0301 (12)	−0.0012 (11)	−0.0022 (11)	−0.0085 (10)
C47	0.0329 (13)	0.0400 (14)	0.0233 (11)	0.0089 (11)	0.0032 (10)	−0.0082 (10)
C48	0.0297 (13)	0.0440 (14)	0.0186 (10)	0.0058 (11)	0.0042 (9)	−0.0006 (10)
C49	0.0262 (12)	0.0328 (12)	0.0294 (11)	0.0009 (10)	0.0094 (9)	0.0065 (10)
C50	0.0203 (11)	0.0277 (11)	0.0341 (12)	−0.0021 (9)	0.0081 (9)	0.0013 (10)
C51	0.0360 (14)	0.0262 (12)	0.0415 (14)	−0.0094 (10)	0.0025 (11)	0.0032 (11)
C52	0.0338 (14)	0.0335 (13)	0.0360 (13)	−0.0086 (11)	0.0021 (11)	0.0131 (11)
C53	0.0334 (13)	0.0353 (13)	0.0256 (11)	0.0005 (11)	−0.0002 (10)	0.0110 (10)
C54	0.0276 (12)	0.0290 (12)	0.0273 (11)	0.0028 (10)	−0.0047 (9)	0.0069 (9)
C55	0.0196 (11)	0.0312 (12)	0.0265 (11)	−0.0022 (9)	−0.0010 (9)	−0.0021 (9)
C56	0.0237 (11)	0.0267 (11)	0.0308 (11)	−0.0031 (9)	0.0018 (9)	−0.0070 (10)
C57	0.0240 (12)	0.0399 (14)	0.0436 (14)	−0.0104 (10)	0.0083 (11)	0.0009 (11)
C58	0.0200 (12)	0.0457 (15)	0.0378 (13)	−0.0047 (10)	0.0039 (10)	−0.0047 (11)
C59	0.0225 (11)	0.0366 (13)	0.0294 (11)	0.0094 (10)	0.0076 (9)	−0.0032 (10)
C60	0.0284 (12)	0.0338 (13)	0.0362 (12)	0.0083 (10)	0.0114 (10)	−0.0094 (10)
C61	0.0306 (13)	0.0222 (11)	0.0395 (13)	0.0051 (10)	0.0041 (10)	−0.0103 (10)
C62	0.0277 (12)	0.0177 (10)	0.0438 (13)	−0.0020 (9)	0.0062 (10)	−0.0023 (10)
N9	0.0274 (10)	0.0271 (10)	0.0285 (10)	−0.0046 (8)	0.0002 (8)	−0.0004 (8)
N10	0.0193 (9)	0.0192 (9)	0.0282 (9)	0.0012 (7)	0.0040 (7)	−0.0017 (7)
O5	0.0302 (9)	0.0285 (8)	0.0256 (8)	0.0019 (7)	0.0031 (7)	−0.0063 (7)
O6	0.0274 (8)	0.0342 (9)	0.0211 (7)	−0.0034 (7)	0.0027 (6)	0.0021 (6)
O7	0.0259 (8)	0.0293 (8)	0.0251 (8)	−0.0033 (7)	0.0006 (6)	0.0078 (6)
O8	0.0184 (7)	0.0260 (8)	0.0286 (8)	0.0004 (6)	0.0000 (6)	0.0032 (6)
O9	0.0197 (8)	0.0333 (9)	0.0325 (8)	0.0009 (7)	0.0018 (6)	−0.0007 (7)
O10	0.0245 (8)	0.0254 (8)	0.0308 (8)	0.0036 (6)	0.0078 (6)	−0.0080 (7)
C1S	0.173 (5)	0.094 (3)	0.060 (2)	−0.073 (4)	0.040 (3)	0.004 (2)
C2S	0.047 (2)	0.095 (3)	0.078 (2)	0.0011 (19)	0.0303 (18)	0.044 (2)
C3S	0.069 (3)	0.221 (7)	0.162 (5)	0.038 (4)	0.043 (3)	0.146 (5)
C4S	0.132 (4)	0.056 (2)	0.0294 (15)	0.028 (2)	0.0154 (18)	0.0140 (14)
O1S	0.208 (5)	0.121 (3)	0.104 (3)	0.046 (3)	−0.036 (3)	0.006 (2)

Geometric parameters (Å, º)

Cl1—Mn1	2.3704 (6)	C30—C32	1.527 (3)
K1—O6	2.7851 (15)	C30—C33	1.531 (3)
K1—O9	2.8068 (16)	C30—C31	1.533 (3)
K1—O10	2.8271 (15)	C31—H31A	0.9800
K1—O5	2.8463 (15)	C31—H31B	0.9800
K1—O7	2.8478 (15)	C31—H31C	0.9800
K1—O8	2.8950 (15)	C32—H32A	0.9800
K1—N9	2.9862 (19)	C32—H32B	0.9800
K1—N10	3.0039 (18)	C32—H32C	0.9800
Mn1—N3	2.1452 (16)	C33—H33A	0.9800
Mn1—N2	2.1529 (15)	C33—H33B	0.9800
Mn1—N1	2.1538 (16)	C33—H33C	0.9800
Mn1—N4	2.1550 (16)	C34—C35	1.387 (3)
C101—N1	1.369 (2)	C34—C39	1.406 (3)
C101—C301	1.406 (3)	C35—C36	1.386 (3)
C101—C201	1.445 (3)	C35—H35A	0.9500
C102—N1	1.364 (2)	C36—C37	1.378 (3)
C102—C302	1.405 (3)	C36—H36A	0.9500
C102—C202	1.444 (3)	C37—C38	1.384 (3)
C103—N2	1.366 (2)	C37—H37A	0.9500
C103—C302	1.407 (3)	C38—C39	1.395 (3)
C103—C203	1.444 (3)	C38—H38A	0.9500
C104—N2	1.370 (2)	C39—N8	1.409 (3)
C104—C303	1.404 (3)	C40—O4	1.218 (3)
C104—C204	1.450 (3)	C40—N8	1.362 (3)
C105—N3	1.369 (2)	C40—C41	1.534 (3)
C105—C303	1.408 (3)	C41—C44	1.523 (3)
C105—C205	1.445 (3)	C41—C42	1.530 (3)
C106—N3	1.369 (2)	C41—C43	1.534 (4)
C106—C304	1.407 (3)	C42—H42A	0.9800
C106—C206	1.449 (3)	C42—H42B	0.9800
C107—N4	1.366 (2)	C42—H42C	0.9800
C107—C304	1.403 (3)	C43—H43A	0.9800
C107—C207	1.448 (3)	C43—H43B	0.9800
C108—N4	1.369 (2)	C43—H43C	0.9800
C108—C301	1.406 (3)	C44—H44A	0.9800
C108—C208	1.443 (3)	C44—H44B	0.9800
C201—C202	1.345 (3)	C44—H44C	0.9800
C201—H20A	0.9500	N5—H5	0.8800
C202—H20B	0.9500	N6—H6A	0.8800
C203—C204	1.349 (3)	N7—H7A	0.8800
C203—H20C	0.9500	N8—H8A	0.8800
C204—H20D	0.9500	C45—N9	1.467 (3)
C205—C206	1.350 (3)	C45—C46	1.499 (4)
C205—H20E	0.9500	C45—H45A	0.9900
C206—H20F	0.9500	C45—H45B	0.9900
C207—C208	1.348 (3)	C46—O5	1.430 (3)
C207—H20G	0.9500	C46—H46A	0.9900
C208—H20H	0.9500	C46—H46B	0.9900
C301—C1	1.501 (3)	C47—O5	1.418 (3)
C302—C12	1.496 (3)	C47—C48	1.496 (3)
C303—C23	1.500 (3)	C47—H47A	0.9900
C304—C34	1.500 (3)	C47—H47B	0.9900
C1—C2	1.387 (3)	C48—O6	1.421 (3)
C1—C6	1.405 (3)	C48—H48A	0.9900
C2—C3	1.384 (3)	C48—H48B	0.9900
C2—H2A	0.9500	C49—O6	1.420 (3)
C3—C4	1.381 (3)	C49—C50	1.509 (3)
C3—H3A	0.9500	C49—H49A	0.9900
C4—C5	1.383 (3)	C49—H49B	0.9900
C4—H4A	0.9500	C50—N10	1.468 (3)
C5—C6	1.399 (3)	C50—H50A	0.9900
C5—H5A	0.9500	C50—H50B	0.9900
C6—N5	1.408 (3)	C51—N9	1.465 (3)
C7—O1	1.213 (2)	C51—C52	1.504 (3)
C7—N5	1.354 (3)	C51—H51A	0.9900
C7—C8	1.537 (3)	C51—H51B	0.9900
C8—C11	1.526 (3)	C52—O7	1.424 (3)
C8—C9	1.526 (3)	C52—H52A	0.9900
C8—C10	1.533 (3)	C52—H52B	0.9900
C9—H9A	0.9800	C53—O7	1.423 (3)
C9—H9B	0.9800	C53—C54	1.495 (3)
C9—H9C	0.9800	C53—H53A	0.9900
C10—H10A	0.9800	C53—H53B	0.9900
C10—H10B	0.9800	C54—O8	1.417 (3)
C10—H10C	0.9800	C54—H54A	0.9900
C11—H11A	0.9800	C54—H54B	0.9900
C11—H11B	0.9800	C55—O8	1.423 (3)
C11—H11C	0.9800	C55—C56	1.504 (3)
C12—C13	1.390 (3)	C55—H55A	0.9900
C12—C17	1.397 (3)	C55—H55B	0.9900
C13—C14	1.385 (3)	C56—N10	1.465 (3)
C13—H13A	0.9500	C56—H56A	0.9900
C14—C15	1.378 (3)	C56—H56B	0.9900
C14—H14A	0.9500	C57—N9	1.468 (3)
C15—C16	1.383 (3)	C57—C58	1.501 (4)
C15—H15A	0.9500	C57—H57A	0.9900
C16—C17	1.392 (3)	C57—H57B	0.9900
C16—H16A	0.9500	C58—O9	1.415 (3)
C17—N6	1.404 (3)	C58—H58A	0.9900
C18—O2	1.213 (3)	C58—H58B	0.9900
C18—N6	1.368 (3)	C59—O9	1.421 (3)
C18—C19	1.534 (3)	C59—C60	1.484 (3)
C19—C20	1.526 (3)	C59—H59A	0.9900
C19—C22	1.530 (3)	C59—H59B	0.9900
C19—C21	1.534 (3)	C60—O10	1.425 (3)
C20—H20I	0.9800	C60—H60A	0.9900
C20—H20J	0.9800	C60—H60B	0.9900
C20—H20K	0.9800	C61—O10	1.421 (3)
C21—H21A	0.9800	C61—C62	1.504 (3)
C21—H21B	0.9800	C61—H61A	0.9900
C21—H21C	0.9800	C61—H61B	0.9900
C22—H22A	0.9800	C62—N10	1.471 (3)
C22—H22B	0.9800	C62—H62A	0.9900
C22—H22C	0.9800	C62—H62B	0.9900
C23—C24	1.394 (3)	C1S—C2S	1.397 (6)
C23—C28	1.400 (3)	C1S—O1S	1.532 (6)
C24—C25	1.387 (3)	C1S—H1SA	0.9900
C24—H24A	0.9500	C1S—H1SB	0.9900
C25—C26	1.386 (3)	C2S—C3S	1.431 (5)
C25—H25A	0.9500	C2S—H2SA	0.9900
C26—C27	1.379 (3)	C2S—H2SB	0.9900
C26—H26A	0.9500	C3S—C4S	1.365 (6)
C27—C28	1.390 (3)	C3S—H3SA	0.9900
C27—H27A	0.9500	C3S—H3SB	0.9900
C28—N7	1.412 (3)	C4S—O1S	1.515 (4)
C29—O3	1.217 (3)	C4S—H4SA	0.9900
C29—N7	1.366 (3)	C4S—H4SB	0.9900
C29—C30	1.533 (3)
O6—K1—O9	128.21 (5)	C30—C32—H32A	109.5
O6—K1—O10	92.10 (5)	C30—C32—H32B	109.5
O9—K1—O10	59.68 (5)	H32A—C32—H32B	109.5
O6—K1—O5	59.56 (5)	C30—C32—H32C	109.5
O9—K1—O5	92.09 (5)	H32A—C32—H32C	109.5
O10—K1—O5	115.02 (5)	H32B—C32—H32C	109.5
O6—K1—O7	121.37 (5)	C30—C33—H33A	109.5
O9—K1—O7	103.64 (5)	C30—C33—H33B	109.5
O10—K1—O7	142.25 (5)	H33A—C33—H33B	109.5
O5—K1—O7	98.09 (5)	C30—C33—H33C	109.5
O6—K1—O8	98.72 (4)	H33A—C33—H33C	109.5
O9—K1—O8	127.48 (5)	H33B—C33—H33C	109.5
O10—K1—O8	102.11 (5)	C35—C34—C39	119.16 (18)
O5—K1—O8	136.39 (5)	C35—C34—C304	120.36 (17)
O7—K1—O8	59.13 (4)	C39—C34—C304	120.46 (17)
O6—K1—N9	119.46 (5)	C36—C35—C34	121.17 (19)
O9—K1—N9	60.27 (5)	C36—C35—H35A	119.4
O10—K1—N9	119.45 (5)	C34—C35—H35A	119.4
O5—K1—N9	60.37 (5)	C37—C36—C35	119.16 (19)
O7—K1—N9	61.36 (5)	C37—C36—H36A	120.4
O8—K1—N9	119.76 (5)	C35—C36—H36A	120.4
O6—K1—N10	60.97 (5)	C36—C37—C38	121.18 (19)
O9—K1—N10	120.19 (5)	C36—C37—H37A	119.4
O10—K1—N10	61.12 (5)	C38—C37—H37A	119.4
O5—K1—N10	120.16 (5)	C37—C38—C39	119.76 (19)
O7—K1—N10	117.76 (5)	C37—C38—H38A	120.1
O8—K1—N10	59.36 (5)	C39—C38—H38A	120.1
N9—K1—N10	179.11 (5)	C38—C39—C34	119.55 (19)
N3—Mn1—N2	84.88 (6)	C38—C39—N8	123.53 (19)
N3—Mn1—N1	145.77 (6)	C34—C39—N8	116.90 (18)
N2—Mn1—N1	85.58 (6)	O4—C40—N8	122.7 (2)
N3—Mn1—N4	85.92 (6)	O4—C40—C41	122.98 (19)
N2—Mn1—N4	146.39 (6)	N8—C40—C41	114.31 (18)
N1—Mn1—N4	84.10 (6)	C44—C41—C42	108.9 (2)
N3—Mn1—Cl1	103.37 (4)	C44—C41—C43	110.2 (2)
N2—Mn1—Cl1	104.04 (4)	C42—C41—C43	109.5 (2)
N1—Mn1—Cl1	110.84 (5)	C44—C41—C40	108.34 (19)
N4—Mn1—Cl1	109.53 (5)	C42—C41—C40	109.91 (19)
N1—C101—C301	125.28 (17)	C43—C41—C40	110.0 (2)
N1—C101—C201	109.59 (17)	C41—C42—H42A	109.5
C301—C101—C201	125.13 (17)	C41—C42—H42B	109.5
N1—C102—C302	125.76 (17)	H42A—C42—H42B	109.5
N1—C102—C202	109.71 (17)	C41—C42—H42C	109.5
C302—C102—C202	124.52 (18)	H42A—C42—H42C	109.5
N2—C103—C302	125.18 (17)	H42B—C42—H42C	109.5
N2—C103—C203	109.51 (16)	C41—C43—H43A	109.5
C302—C103—C203	125.30 (18)	C41—C43—H43B	109.5
N2—C104—C303	125.26 (17)	H43A—C43—H43B	109.5
N2—C104—C204	109.27 (16)	C41—C43—H43C	109.5
C303—C104—C204	125.36 (17)	H43A—C43—H43C	109.5
N3—C105—C303	125.06 (17)	H43B—C43—H43C	109.5
N3—C105—C205	109.55 (16)	C41—C44—H44A	109.5
C303—C105—C205	125.36 (17)	C41—C44—H44B	109.5
N3—C106—C304	125.42 (17)	H44A—C44—H44B	109.5
N3—C106—C206	109.56 (16)	C41—C44—H44C	109.5
C304—C106—C206	125.01 (18)	H44A—C44—H44C	109.5
N4—C107—C304	125.45 (17)	H44B—C44—H44C	109.5
N4—C107—C207	109.44 (17)	C7—N5—C6	129.58 (18)
C304—C107—C207	125.09 (18)	C7—N5—H5	115.2
N4—C108—C301	125.32 (17)	C6—N5—H5	115.2
N4—C108—C208	109.51 (17)	C18—N6—C17	129.93 (18)
C301—C108—C208	125.18 (17)	C18—N6—H6A	115.0
C202—C201—C101	106.96 (18)	C17—N6—H6A	115.0
C202—C201—H20A	126.5	C29—N7—C28	126.88 (17)
C101—C201—H20A	126.5	C29—N7—H7A	116.6
C201—C202—C102	107.10 (18)	C28—N7—H7A	116.6
C201—C202—H20B	126.5	C40—N8—C39	130.20 (18)
C102—C202—H20B	126.5	C40—N8—H8A	114.9
C204—C203—C103	107.25 (17)	C39—N8—H8A	114.9
C204—C203—H20C	126.4	N9—C45—C46	113.8 (2)
C103—C203—H20C	126.4	N9—C45—H45A	108.8
C203—C204—C104	106.94 (17)	C46—C45—H45A	108.8
C203—C204—H20D	126.5	N9—C45—H45B	108.8
C104—C204—H20D	126.5	C46—C45—H45B	108.8
C206—C205—C105	107.20 (17)	H45A—C45—H45B	107.7
C206—C205—H20E	126.4	O5—C46—C45	108.99 (19)
C105—C205—H20E	126.4	O5—C46—H46A	109.9
C205—C206—C106	106.89 (18)	C45—C46—H46A	109.9
C205—C206—H20F	126.6	O5—C46—H46B	109.9
C106—C206—H20F	126.6	C45—C46—H46B	109.9
C208—C207—C107	107.04 (18)	H46A—C46—H46B	108.3
C208—C207—H20G	126.5	O5—C47—C48	109.51 (18)
C107—C207—H20G	126.5	O5—C47—H47A	109.8
C207—C208—C108	107.11 (17)	C48—C47—H47A	109.8
C207—C208—H20H	126.4	O5—C47—H47B	109.8
C108—C208—H20H	126.4	C48—C47—H47B	109.8
C108—C301—C101	125.56 (17)	H47A—C47—H47B	108.2
C108—C301—C1	118.54 (17)	O6—C48—C47	108.91 (18)
C101—C301—C1	115.90 (17)	O6—C48—H48A	109.9
C102—C302—C103	126.51 (18)	C47—C48—H48A	109.9
C102—C302—C12	114.88 (17)	O6—C48—H48B	109.9
C103—C302—C12	118.60 (17)	C47—C48—H48B	109.9
C104—C303—C105	126.15 (17)	H48A—C48—H48B	108.3
C104—C303—C23	117.32 (16)	O6—C49—C50	108.85 (18)
C105—C303—C23	116.34 (16)	O6—C49—H49A	109.9
C107—C304—C106	126.70 (18)	C50—C49—H49A	109.9
C107—C304—C34	117.32 (17)	O6—C49—H49B	109.9
C106—C304—C34	115.99 (17)	C50—C49—H49B	109.9
C102—N1—C101	106.61 (16)	H49A—C49—H49B	108.3
C102—N1—Mn1	124.53 (13)	N10—C50—C49	114.01 (18)
C101—N1—Mn1	125.62 (13)	N10—C50—H50A	108.8
C103—N2—C104	107.01 (15)	C49—C50—H50A	108.8
C103—N2—Mn1	125.51 (12)	N10—C50—H50B	108.8
C104—N2—Mn1	125.56 (12)	C49—C50—H50B	108.8
C106—N3—C105	106.81 (16)	H50A—C50—H50B	107.6
C106—N3—Mn1	125.36 (12)	N9—C51—C52	114.3 (2)
C105—N3—Mn1	126.35 (13)	N9—C51—H51A	108.7
C107—N4—C108	106.89 (16)	C52—C51—H51A	108.7
C107—N4—Mn1	124.74 (13)	N9—C51—H51B	108.7
C108—N4—Mn1	126.10 (13)	C52—C51—H51B	108.7
C2—C1—C6	118.55 (18)	H51A—C51—H51B	107.6
C2—C1—C301	120.56 (18)	O7—C52—C51	109.41 (19)
C6—C1—C301	120.79 (18)	O7—C52—H52A	109.8
C3—C2—C1	121.67 (19)	C51—C52—H52A	109.8
C3—C2—H2A	119.2	O7—C52—H52B	109.8
C1—C2—H2A	119.2	C51—C52—H52B	109.8
C4—C3—C2	119.3 (2)	H52A—C52—H52B	108.2
C4—C3—H3A	120.3	O7—C53—C54	109.08 (18)
C2—C3—H3A	120.3	O7—C53—H53A	109.9
C3—C4—C5	120.6 (2)	C54—C53—H53A	109.9
C3—C4—H4A	119.7	O7—C53—H53B	109.9
C5—C4—H4A	119.7	C54—C53—H53B	109.9
C4—C5—C6	120.0 (2)	H53A—C53—H53B	108.3
C4—C5—H5A	120.0	O8—C54—C53	109.21 (19)
C6—C5—H5A	120.0	O8—C54—H54A	109.8
C5—C6—C1	119.83 (19)	C53—C54—H54A	109.8
C5—C6—N5	123.37 (19)	O8—C54—H54B	109.8
C1—C6—N5	116.77 (18)	C53—C54—H54B	109.8
O1—C7—N5	122.6 (2)	H54A—C54—H54B	108.3
O1—C7—C8	122.07 (19)	O8—C55—C56	108.75 (18)
N5—C7—C8	115.29 (18)	O8—C55—H55A	109.9
C11—C8—C9	110.2 (2)	C56—C55—H55A	109.9
C11—C8—C10	109.2 (2)	O8—C55—H55B	109.9
C9—C8—C10	109.3 (2)	C56—C55—H55B	109.9
C11—C8—C7	108.19 (19)	H55A—C55—H55B	108.3
C9—C8—C7	112.96 (18)	N10—C56—C55	114.08 (17)
C10—C8—C7	106.84 (18)	N10—C56—H56A	108.7
C8—C9—H9A	109.5	C55—C56—H56A	108.7
C8—C9—H9B	109.5	N10—C56—H56B	108.7
H9A—C9—H9B	109.5	C55—C56—H56B	108.7
C8—C9—H9C	109.5	H56A—C56—H56B	107.6
H9A—C9—H9C	109.5	N9—C57—C58	114.5 (2)
H9B—C9—H9C	109.5	N9—C57—H57A	108.6
C8—C10—H10A	109.5	C58—C57—H57A	108.6
C8—C10—H10B	109.5	N9—C57—H57B	108.6
H10A—C10—H10B	109.5	C58—C57—H57B	108.6
C8—C10—H10C	109.5	H57A—C57—H57B	107.6
H10A—C10—H10C	109.5	O9—C58—C57	108.72 (19)
H10B—C10—H10C	109.5	O9—C58—H58A	109.9
C8—C11—H11A	109.5	C57—C58—H58A	109.9
C8—C11—H11B	109.5	O9—C58—H58B	109.9
H11A—C11—H11B	109.5	C57—C58—H58B	109.9
C8—C11—H11C	109.5	H58A—C58—H58B	108.3
H11A—C11—H11C	109.5	O9—C59—C60	108.50 (19)
H11B—C11—H11C	109.5	O9—C59—H59A	110.0
C13—C12—C17	119.25 (19)	C60—C59—H59A	110.0
C13—C12—C302	120.38 (18)	O9—C59—H59B	110.0
C17—C12—C302	120.08 (18)	C60—C59—H59B	110.0
C14—C13—C12	120.5 (2)	H59A—C59—H59B	108.4
C14—C13—H13A	119.8	O10—C60—C59	110.10 (18)
C12—C13—H13A	119.8	O10—C60—H60A	109.6
C15—C14—C13	119.7 (2)	C59—C60—H60A	109.6
C15—C14—H14A	120.2	O10—C60—H60B	109.6
C13—C14—H14A	120.2	C59—C60—H60B	109.6
C14—C15—C16	121.0 (2)	H60A—C60—H60B	108.2
C14—C15—H15A	119.5	O10—C61—C62	108.49 (18)
C16—C15—H15A	119.5	O10—C61—H61A	110.0
C15—C16—C17	119.4 (2)	C62—C61—H61A	110.0
C15—C16—H16A	120.3	O10—C61—H61B	110.0
C17—C16—H16A	120.3	C62—C61—H61B	110.0
C16—C17—C12	120.1 (2)	H61A—C61—H61B	108.4
C16—C17—N6	123.0 (2)	N10—C62—C61	113.32 (18)
C12—C17—N6	116.81 (18)	N10—C62—H62A	108.9
O2—C18—N6	123.0 (2)	C61—C62—H62A	108.9
O2—C18—C19	123.9 (2)	N10—C62—H62B	108.9
N6—C18—C19	113.14 (18)	C61—C62—H62B	108.9
C20—C19—C22	109.16 (19)	H62A—C62—H62B	107.7
C20—C19—C18	108.48 (18)	C51—N9—C45	109.76 (19)
C22—C19—C18	109.50 (18)	C51—N9—C57	110.11 (19)
C20—C19—C21	109.90 (19)	C45—N9—C57	110.12 (19)
C22—C19—C21	110.32 (19)	C51—N9—K1	108.72 (13)
C18—C19—C21	109.45 (19)	C45—N9—K1	110.34 (13)
C19—C20—H20I	109.5	C57—N9—K1	107.74 (13)
C19—C20—H20J	109.5	C56—N10—C50	110.12 (17)
H20I—C20—H20J	109.5	C56—N10—C62	109.19 (17)
C19—C20—H20K	109.5	C50—N10—C62	109.66 (17)
H20I—C20—H20K	109.5	C56—N10—K1	111.32 (12)
H20J—C20—H20K	109.5	C50—N10—K1	107.93 (12)
C19—C21—H21A	109.5	C62—N10—K1	108.60 (12)
C19—C21—H21B	109.5	C47—O5—C46	111.04 (17)
H21A—C21—H21B	109.5	C47—O5—K1	114.11 (13)
C19—C21—H21C	109.5	C46—O5—K1	115.94 (12)
H21A—C21—H21C	109.5	C49—O6—C48	111.65 (17)
H21B—C21—H21C	109.5	C49—O6—K1	117.87 (12)
C19—C22—H22A	109.5	C48—O6—K1	117.93 (13)
C19—C22—H22B	109.5	C53—O7—C52	110.61 (17)
H22A—C22—H22B	109.5	C53—O7—K1	115.37 (13)
C19—C22—H22C	109.5	C52—O7—K1	113.64 (13)
H22A—C22—H22C	109.5	C54—O8—C55	111.31 (16)
H22B—C22—H22C	109.5	C54—O8—K1	114.16 (12)
C24—C23—C28	118.38 (17)	C55—O8—K1	117.13 (12)
C24—C23—C303	119.46 (17)	C58—O9—C59	111.98 (17)
C28—C23—C303	122.16 (17)	C58—O9—K1	120.80 (13)
C25—C24—C23	121.59 (19)	C59—O9—K1	115.74 (13)
C25—C24—H24A	119.2	C61—O10—C60	110.92 (16)
C23—C24—H24A	119.2	C61—O10—K1	111.37 (12)
C26—C25—C24	119.05 (19)	C60—O10—K1	115.33 (13)
C26—C25—H25A	120.5	C2S—C1S—O1S	108.0 (3)
C24—C25—H25A	120.5	C2S—C1S—H1SA	110.1
C27—C26—C25	120.51 (18)	O1S—C1S—H1SA	110.1
C27—C26—H26A	119.7	C2S—C1S—H1SB	110.1
C25—C26—H26A	119.7	O1S—C1S—H1SB	110.1
C26—C27—C28	120.40 (19)	H1SA—C1S—H1SB	108.4
C26—C27—H27A	119.8	C1S—C2S—C3S	106.8 (4)
C28—C27—H27A	119.8	C1S—C2S—H2SA	110.4
C27—C28—C23	120.07 (18)	C3S—C2S—H2SA	110.4
C27—C28—N7	121.63 (18)	C1S—C2S—H2SB	110.4
C23—C28—N7	118.23 (17)	C3S—C2S—H2SB	110.4
O3—C29—N7	122.21 (19)	H2SA—C2S—H2SB	108.6
O3—C29—C30	120.73 (19)	C4S—C3S—C2S	112.5 (4)
N7—C29—C30	117.06 (17)	C4S—C3S—H3SA	109.1
C32—C30—C33	110.0 (2)	C2S—C3S—H3SA	109.1
C32—C30—C29	114.59 (18)	C4S—C3S—H3SB	109.1
C33—C30—C29	106.69 (17)	C2S—C3S—H3SB	109.1
C32—C30—C31	109.68 (19)	H3SA—C3S—H3SB	107.8
C33—C30—C31	108.89 (19)	C3S—C4S—O1S	106.5 (3)
C29—C30—C31	106.82 (18)	C3S—C4S—H4SA	110.4
C30—C31—H31A	109.5	O1S—C4S—H4SA	110.4
C30—C31—H31B	109.5	C3S—C4S—H4SB	110.4
H31A—C31—H31B	109.5	O1S—C4S—H4SB	110.4
C30—C31—H31C	109.5	H4SA—C4S—H4SB	108.6
H31A—C31—H31C	109.5	C4S—O1S—C1S	101.4 (4)
H31B—C31—H31C	109.5