A moderate distortion of the `picket-fence' porphyrin (cryptand-222)potassium chlorido[meso-α,α,α,α-tetrakis(o-pivalamidophenyl)porphyrinato]ferrate(II) n-hexane monosolvate

As representative porphyrin model compounds, the structures of `picket-fence' porphyrins have been studied intensively. The title solvated complex salt {systematic name: (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(I) [5,10,15,20-tetrakis(2-tert-butanamidophenyl)porphyrinato]iron(II) n-hexane monosolvate}, [K(C₁₈H₃₆N₂O₆)][Fe(C₆₄H₆₄N₈O₄)Cl]·C₆H₁₄ or [K(222)][Fe(TpivPP)Cl]·C₆H₁₄ [222 is cryptand-222 or 4,7,13,16,21,24-hexaoxa-1,10-di­aza­bi­cyclo[8.8.8]hexacosane, and TpivPP is meso-α,α,α,α-tetrakis(o-piv­al­am­ido­phenyl)por­phy­rin­ate(2−)], [K(222)][Fe(TpivPP)Cl]·C₆H₁₄, is a five-coordinate high-spin iron(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 2.81 (2) and 3.05 (2) Å, respectively. One of the protecting tert-butyl pickets is disordered. The porphyrin plane presents a moderately ruffled distortion, as suggested by the atomic displacements. The axial chloride ligand is located inside the molecular cavity on the hindered porphyrin side and the Fe—Cl bond is tilted slightly off the normal to the porphyrin plane by 4.1°. The out-of-plane displacement of the metal centre relative to the 24-atom mean plane (Δ₂₄) is 0.62 Å, indicating a noticeable doming of the porphyrin core.

S1. Experimental

S1.1. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 1.

S2. Results and discussion

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).

Figures

(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium(I) [5,10,15,20-tetrakis(2-tert-butanamidophenyl)porphyrinato]iron(II) n-hexane monosolvate

Crystal data

[K(C18H36N2O6)]·[Fe(C64H64N8O4)Cl]·C6H14	Z = 2
Mr = 1602.29	F(000) = 1708
Triclinic, P1	Dx = 1.219 Mg m^−3
a = 13.0174 (4) Å	Mo Kα radiation, λ = 0.71073 Å
b = 14.3273 (8) Å	Cell parameters from 5751 reflections
c = 24.1557 (13) Å	θ = 3.1–28.5°
α = 80.946 (4)°	µ = 0.31 mm^−1
β = 79.029 (4)°	T = 120 K
γ = 87.039 (3)°	Block, black
V = 4366.6 (4) Å^3	0.20 × 0.15 × 0.15 mm

Data collection

Agilent Xcalibur Gemini diffractometer with Eos detector	18570 independent reflections
Radiation source: Enhance (Mo) X-ray source	11295 reflections with I > 2σ(I)
Detector resolution: 16.2141 pixels mm^-1	Rint = 0.040
ω scans	θmax = 28.5°, θmin = 3.1°
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2011)	h = −17→16
Tmin = 0.968, Tmax = 1.000	k = −18→18
35844 measured reflections	l = −31→32

Refinement

Refinement on F^2	108 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.069	H-atom parameters constrained
wR(F^2) = 0.168	w = 1/[σ^2(Fo^2) + (0.0515P)^2 + 5.1988P] where P = (Fo^2 + 2Fc^2)/3
S = 1.02	(Δ/σ)max = 0.001
18570 reflections	Δρmax = 0.96 e Å^−3
1029 parameters	Δρmin = −0.39 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	Occ. (<1)
Fe1	0.64044 (4)	0.35943 (3)	0.25958 (2)	0.02729 (13)
K1	0.28282 (6)	0.68487 (5)	0.23927 (3)	0.03283 (19)
Cl1	0.80572 (8)	0.29080 (8)	0.24814 (5)	0.0566 (3)
C101	0.6562 (2)	0.4890 (3)	0.14163 (14)	0.0291 (8)
C102	0.5868 (2)	0.3532 (2)	0.13925 (14)	0.0282 (7)
C103	0.5058 (3)	0.2240 (2)	0.21404 (14)	0.0285 (7)
C104	0.4831 (3)	0.1946 (2)	0.30797 (14)	0.0294 (8)
C105	0.5382 (3)	0.2701 (2)	0.38372 (14)	0.0293 (8)
C106	0.6246 (2)	0.3978 (2)	0.38445 (14)	0.0274 (7)
C107	0.6926 (2)	0.5330 (2)	0.31100 (14)	0.0286 (7)
C108	0.6975 (2)	0.5708 (2)	0.21870 (14)	0.0288 (7)
C201	0.6507 (3)	0.4861 (3)	0.08268 (15)	0.0335 (8)
H201	0.6723	0.5337	0.0510	0.040*
C202	0.6084 (3)	0.4018 (3)	0.08165 (14)	0.0358 (9)
H202	0.5955	0.3791	0.0488	0.043*
C203	0.4414 (3)	0.1416 (2)	0.23219 (15)	0.0361 (8)
H203	0.4140	0.1067	0.2081	0.043*
C204	0.4272 (3)	0.1233 (2)	0.28961 (16)	0.0373 (9)
H204	0.3881	0.0732	0.3135	0.045*
C205	0.5446 (3)	0.2737 (2)	0.44261 (14)	0.0325 (8)
H205	0.5165	0.2296	0.4749	0.039*
C206	0.5980 (3)	0.3516 (3)	0.44272 (14)	0.0343 (8)
H206	0.6151	0.3724	0.4752	0.041*
C207	0.7385 (3)	0.6254 (3)	0.29375 (15)	0.0358 (8)
H207	0.7625	0.6626	0.3178	0.043*
C208	0.7408 (3)	0.6489 (3)	0.23741 (15)	0.0342 (8)
H208	0.7660	0.7059	0.2143	0.041*
C301	0.6916 (2)	0.5667 (2)	0.16164 (14)	0.0286 (7)
C302	0.5335 (2)	0.2678 (2)	0.15757 (14)	0.0281 (7)
C303	0.4878 (3)	0.1996 (2)	0.36495 (14)	0.0303 (8)
C304	0.6753 (2)	0.4839 (2)	0.36704 (14)	0.0284 (7)
N1	0.61826 (19)	0.40727 (19)	0.17502 (11)	0.0260 (6)
N2	0.5309 (2)	0.25479 (19)	0.26100 (11)	0.0276 (6)
N3	0.5883 (2)	0.34554 (19)	0.34930 (11)	0.0262 (6)
N4	0.6685 (2)	0.5010 (2)	0.26420 (11)	0.0279 (6)
C1	0.7263 (3)	0.6520 (3)	0.11989 (14)	0.0306 (8)
C2	0.6623 (3)	0.7331 (3)	0.11709 (15)	0.0357 (8)
H2A	0.5945	0.7316	0.1402	0.043*
C3	0.6952 (3)	0.8153 (3)	0.08153 (16)	0.0407 (9)
H3A	0.6511	0.8703	0.0808	0.049*
C4	0.7934 (3)	0.8169 (3)	0.04686 (16)	0.0397 (9)
H4A	0.8157	0.8729	0.0216	0.048*
C5	0.8591 (3)	0.7381 (3)	0.04870 (16)	0.0391 (9)
H5A	0.9261	0.7400	0.0247	0.047*
C6	0.8271 (3)	0.6555 (3)	0.08581 (15)	0.0325 (8)
C7	0.4976 (3)	0.2210 (2)	0.11308 (14)	0.0308 (8)
C8	0.3974 (3)	0.2405 (3)	0.10123 (17)	0.0443 (10)
H8A	0.3539	0.2860	0.1197	0.053*
C9	0.3601 (3)	0.1945 (3)	0.06281 (18)	0.0528 (12)
H9A	0.2925	0.2100	0.0541	0.063*
C10	0.4217 (3)	0.1263 (3)	0.03754 (16)	0.0463 (10)
H10A	0.3949	0.0925	0.0127	0.056*
C11	0.5218 (3)	0.1062 (3)	0.04766 (15)	0.0380 (9)
H11A	0.5642	0.0601	0.0291	0.046*
C12	0.5606 (3)	0.1537 (2)	0.08537 (14)	0.0322 (8)
C13	0.4314 (3)	0.1246 (2)	0.40880 (15)	0.0343 (8)
C14	0.3327 (3)	0.1429 (3)	0.44018 (16)	0.0443 (10)
H14A	0.3028	0.2048	0.4350	0.053*
C15	0.2770 (4)	0.0723 (3)	0.47892 (17)	0.0541 (11)
H15A	0.2101	0.0860	0.5001	0.065*
C16	0.3203 (4)	−0.0173 (4)	0.48610 (18)	0.0589 (12)
H16A	0.2822	−0.0658	0.5121	0.071*
C17	0.4186 (4)	−0.0383 (3)	0.45623 (18)	0.0560 (12)
H17A	0.4474	−0.1006	0.4620	0.067*
C18	0.4748 (3)	0.0324 (3)	0.41768 (16)	0.0394 (9)
C19	0.7144 (3)	0.5309 (2)	0.41040 (14)	0.0286 (7)
C20	0.6603 (3)	0.6066 (3)	0.43215 (17)	0.0432 (10)
H20A	0.5942	0.6252	0.4222	0.052*
C21	0.6998 (3)	0.6562 (3)	0.46815 (17)	0.0448 (10)
H21A	0.6620	0.7087	0.4821	0.054*
C22	0.7948 (3)	0.6280 (3)	0.48328 (14)	0.0348 (8)
H22A	0.8225	0.6617	0.5078	0.042*
C23	0.8501 (3)	0.5518 (2)	0.46327 (14)	0.0314 (8)
H23A	0.9150	0.5325	0.4744	0.038*
C24	0.8106 (2)	0.5026 (2)	0.42648 (13)	0.0267 (7)
C25	0.9982 (3)	0.5651 (3)	0.07878 (15)	0.0375 (9)
C26	1.0433 (3)	0.4682 (3)	0.09938 (16)	0.0419 (9)
C27	0.9748 (3)	0.3871 (3)	0.09591 (19)	0.0523 (11)
H27A	1.0127	0.3269	0.1034	0.079*
H27B	0.9574	0.3943	0.0577	0.079*
H27C	0.9103	0.3880	0.1244	0.079*
C28	1.0554 (3)	0.4682 (3)	0.16146 (18)	0.0576 (12)
H28A	1.0996	0.5207	0.1632	0.086*
H28B	0.9864	0.4758	0.1851	0.086*
H28C	1.0881	0.4083	0.1756	0.086*
C29	1.1517 (3)	0.4565 (4)	0.0627 (2)	0.0647 (13)
H29A	1.1959	0.5087	0.0649	0.097*
H29B	1.1839	0.3963	0.0768	0.097*
H29C	1.1446	0.4571	0.0230	0.097*
C30	0.7451 (3)	0.0897 (2)	0.07057 (17)	0.0391 (9)
C31	0.8481 (3)	0.0944 (3)	0.09241 (19)	0.0449 (10)
C32	0.8864 (7)	−0.0069 (5)	0.1151 (4)	0.057 (2)	0.622 (6)
H32A	0.8315	−0.0375	0.1449	0.085*	0.622 (6)
H32B	0.9021	−0.0442	0.0837	0.085*	0.622 (6)
H32C	0.9496	−0.0025	0.1309	0.085*	0.622 (6)
C33	0.8388 (5)	0.1484 (5)	0.1472 (3)	0.0484 (18)	0.622 (6)
H33A	0.7861	0.1179	0.1784	0.073*	0.622 (6)
H33B	0.9066	0.1453	0.1595	0.073*	0.622 (6)
H33C	0.8181	0.2146	0.1370	0.073*	0.622 (6)
C34	0.9287 (6)	0.1438 (6)	0.0470 (3)	0.065 (2)	0.622 (6)
H34A	0.9936	0.1462	0.0617	0.097*	0.622 (6)
H34B	0.9419	0.1096	0.0142	0.097*	0.622 (6)
H34C	0.9039	0.2083	0.0353	0.097*	0.622 (6)
C32A	0.8356 (11)	0.0308 (12)	0.1431 (7)	0.075 (4)	0.378 (6)
H32D	0.8205	−0.0318	0.1355	0.112*	0.378 (6)
H32E	0.9001	0.0271	0.1587	0.112*	0.378 (6)
H32F	0.7774	0.0524	0.1706	0.112*	0.378 (6)
C33A	0.8715 (9)	0.1948 (8)	0.0905 (6)	0.057 (3)	0.378 (6)
H33D	0.8773	0.2276	0.0513	0.086*	0.378 (6)
H33E	0.8151	0.2243	0.1154	0.086*	0.378 (6)
H33F	0.9378	0.1990	0.1035	0.086*	0.378 (6)
C34A	0.9346 (8)	0.0597 (10)	0.0406 (6)	0.060 (3)	0.378 (6)
H34D	0.9393	0.1076	0.0065	0.090*	0.378 (6)
H34E	1.0031	0.0511	0.0522	0.090*	0.378 (6)
H34F	0.9133	−0.0003	0.0321	0.090*	0.378 (6)
C35	0.6293 (3)	−0.0639 (3)	0.37802 (18)	0.0469 (10)
C36	0.7363 (4)	−0.0523 (3)	0.3390 (2)	0.0567 (12)
C37	0.8108 (5)	−0.1242 (5)	0.3653 (3)	0.120 (3)
H37A	0.7813	−0.1874	0.3716	0.181*
H37B	0.8786	−0.1239	0.3394	0.181*
H37C	0.8204	−0.1076	0.4018	0.181*
C38	0.7806 (4)	0.0437 (4)	0.3293 (4)	0.126 (3)
H38A	0.7855	0.0624	0.3660	0.189*
H38B	0.8505	0.0432	0.3055	0.189*
H38C	0.7349	0.0890	0.3100	0.189*
C39	0.7283 (6)	−0.0817 (5)	0.2827 (3)	0.122 (3)
H39A	0.6990	−0.1451	0.2894	0.184*
H39B	0.6825	−0.0368	0.2633	0.184*
H39C	0.7981	−0.0825	0.2588	0.184*
C40	0.9507 (3)	0.3771 (3)	0.41663 (18)	0.0465 (10)
C41	0.9906 (3)	0.2993 (3)	0.3807 (2)	0.0521 (11)
C42	1.0211 (4)	0.3433 (4)	0.3170 (2)	0.0670 (14)
H42A	0.9593	0.3739	0.3037	0.101*
H42B	1.0752	0.3903	0.3128	0.101*
H42C	1.0481	0.2935	0.2942	0.101*
C43	0.9039 (3)	0.2263 (3)	0.3881 (2)	0.0584 (12)
H43A	0.8424	0.2573	0.3747	0.088*
H43B	0.9297	0.1755	0.3658	0.088*
H43C	0.8845	0.1996	0.4285	0.088*
C44	1.0865 (4)	0.2519 (4)	0.4014 (2)	0.0725 (15)
H44A	1.1132	0.2017	0.3788	0.109*
H44B	1.1407	0.2988	0.3970	0.109*
H44C	1.0673	0.2245	0.4417	0.109*
N5	0.8916 (2)	0.5739 (2)	0.09159 (13)	0.0388 (7)
H5B	0.8585	0.5209	0.1055	0.047*
N6	0.6626 (2)	0.1374 (2)	0.09742 (13)	0.0411 (8)
H6A	0.6744	0.1619	0.1268	0.049*
N7	0.5758 (3)	0.0189 (2)	0.38596 (14)	0.0437 (8)
H7A	0.6087	0.0708	0.3690	0.052*
N8	0.8657 (2)	0.4267 (2)	0.40297 (13)	0.0367 (7)
H8B	0.8409	0.4088	0.3750	0.044*
O1	1.0522 (2)	0.6318 (2)	0.05414 (13)	0.0577 (8)
O2	0.7388 (2)	0.04667 (19)	0.03173 (12)	0.0507 (7)
O3	0.5950 (3)	−0.1415 (2)	0.39870 (15)	0.0699 (9)
O4	0.9920 (3)	0.3932 (2)	0.45530 (16)	0.0832 (12)
C45	0.1639 (4)	0.8446 (3)	0.12612 (19)	0.0612 (13)
H45A	0.1492	0.8661	0.0873	0.073*
H45B	0.1677	0.9014	0.1442	0.073*
C46	0.0746 (3)	0.7846 (3)	0.1605 (2)	0.0590 (12)
H46A	0.0072	0.8189	0.1584	0.071*
H46B	0.0735	0.7250	0.1448	0.071*
C47	0.0028 (3)	0.7124 (3)	0.2537 (2)	0.0555 (12)
H47A	0.0013	0.6492	0.2423	0.067*
H47B	−0.0640	0.7460	0.2489	0.067*
C48	0.0146 (3)	0.7021 (3)	0.3141 (2)	0.0574 (12)
H48A	0.0240	0.7649	0.3244	0.069*
H48B	−0.0491	0.6741	0.3391	0.069*
C49	0.1180 (4)	0.6335 (4)	0.38016 (19)	0.0714 (15)
H49A	0.0515	0.6173	0.4068	0.086*
H49B	0.1424	0.6938	0.3878	0.086*
C50	0.1996 (4)	0.5556 (4)	0.3885 (2)	0.0767 (16)
H50A	0.2028	0.5406	0.4296	0.092*
H50B	0.1780	0.4979	0.3763	0.092*
C51	0.2749 (3)	0.7276 (3)	0.08001 (17)	0.0509 (11)
H51A	0.2971	0.7624	0.0411	0.061*
H51B	0.2052	0.7013	0.0819	0.061*
C52	0.3514 (3)	0.6475 (3)	0.09031 (17)	0.0489 (10)
H52A	0.3600	0.6087	0.0592	0.059*
H52B	0.4205	0.6729	0.0908	0.059*
C53	0.3752 (3)	0.5061 (3)	0.15096 (19)	0.0494 (11)
H53A	0.4494	0.5218	0.1481	0.059*
H53B	0.3711	0.4681	0.1206	0.059*
C54	0.3360 (3)	0.4499 (3)	0.2080 (2)	0.0518 (11)
H54A	0.2599	0.4404	0.2126	0.062*
H54B	0.3716	0.3871	0.2110	0.062*
C55	0.3386 (3)	0.4413 (3)	0.3060 (2)	0.0582 (12)
H55A	0.3816	0.3824	0.3046	0.070*
H55B	0.2641	0.4240	0.3173	0.070*
C56	0.3681 (4)	0.4954 (3)	0.34890 (19)	0.0583 (12)
H56A	0.3611	0.4537	0.3862	0.070*
H56B	0.4425	0.5128	0.3368	0.070*
C57	0.3515 (4)	0.8626 (3)	0.10370 (18)	0.0573 (12)
H57A	0.3320	0.9129	0.0742	0.069*
H57B	0.4153	0.8298	0.0861	0.069*
C58	0.3763 (4)	0.9074 (3)	0.15156 (19)	0.0591 (12)
H58A	0.4282	0.9575	0.1362	0.071*
H58B	0.3120	0.9368	0.1714	0.071*
C59	0.4528 (5)	0.8827 (4)	0.2317 (3)	0.0925 (19)
H59A	0.5109	0.9250	0.2126	0.111*
H59B	0.3952	0.9219	0.2501	0.111*
C60	0.4868 (5)	0.8163 (5)	0.2731 (3)	0.103 (2)
H60A	0.5190	0.8491	0.2985	0.123*
H60B	0.5408	0.7743	0.2546	0.123*
C61	0.4424 (4)	0.6982 (4)	0.3481 (2)	0.0714 (15)
H61A	0.4768	0.7341	0.3711	0.086*
H61B	0.4951	0.6548	0.3298	0.086*
C62	0.3547 (4)	0.6433 (4)	0.38540 (19)	0.0700 (15)
H62A	0.3815	0.6043	0.4174	0.084*
H62B	0.3013	0.6881	0.4018	0.084*
N9	0.2658 (2)	0.7940 (2)	0.12142 (14)	0.0449 (8)
N10	0.3042 (3)	0.5815 (3)	0.35629 (15)	0.0537 (9)
O5	0.08794 (19)	0.76418 (19)	0.21812 (12)	0.0480 (7)
O6	0.1024 (2)	0.6431 (2)	0.32193 (12)	0.0532 (8)
O7	0.31385 (18)	0.59096 (18)	0.14331 (11)	0.0415 (6)
O8	0.3557 (2)	0.49855 (19)	0.25133 (12)	0.0462 (7)
O9	0.4169 (2)	0.8381 (2)	0.19019 (12)	0.0530 (7)
O10	0.4013 (3)	0.7606 (3)	0.30651 (14)	0.0714 (10)
C1S	0.0962 (8)	−0.1062 (7)	0.4316 (4)	0.177 (4)
H1SA	0.1430	−0.1364	0.4568	0.265*
H1SB	0.0531	−0.0573	0.4497	0.265*
H1SC	0.0508	−0.1538	0.4245	0.265*
C2S	0.1654 (6)	−0.0585 (7)	0.3716 (3)	0.141 (3)
H2SA	0.2121	−0.0114	0.3790	0.170*
H2SB	0.2098	−0.1079	0.3537	0.170*
C3S	0.1005 (7)	−0.0130 (6)	0.3327 (4)	0.136 (3)
H3SA	0.0504	0.0295	0.3536	0.163*
H3SB	0.0589	−0.0627	0.3238	0.163*
C4S	0.1469 (5)	0.0418 (7)	0.2789 (3)	0.131 (3)
H4S1	0.2061	0.0028	0.2620	0.157*
H4S2	0.1782	0.0972	0.2887	0.157*
C5S	0.0892 (6)	0.0796 (7)	0.2313 (5)	0.147 (3)
H5S1	0.0695	0.0245	0.2157	0.177*
H5S2	0.0232	0.1096	0.2486	0.177*
C6S	0.1344 (6)	0.1414 (8)	0.1869 (3)	0.159 (4)
H6SA	0.0861	0.1582	0.1603	0.238*
H6SB	0.1519	0.1984	0.2006	0.238*
H6SC	0.1985	0.1127	0.1675	0.238*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0272 (3)	0.0308 (3)	0.0277 (3)	0.0028 (2)	−0.0119 (2)	−0.0090 (2)
K1	0.0270 (4)	0.0340 (4)	0.0343 (4)	0.0009 (3)	−0.0012 (3)	−0.0013 (3)
Cl1	0.0353 (5)	0.0733 (8)	0.0636 (7)	0.0176 (5)	−0.0195 (5)	−0.0116 (6)
C101	0.0211 (16)	0.042 (2)	0.0260 (18)	0.0031 (15)	−0.0056 (14)	−0.0101 (16)
C102	0.0242 (17)	0.036 (2)	0.0264 (18)	0.0081 (15)	−0.0070 (14)	−0.0119 (15)
C103	0.0327 (18)	0.0279 (18)	0.0300 (19)	0.0060 (15)	−0.0135 (15)	−0.0129 (15)
C104	0.0374 (19)	0.0242 (17)	0.0310 (19)	0.0035 (15)	−0.0154 (15)	−0.0079 (15)
C105	0.0327 (18)	0.0294 (19)	0.0293 (19)	0.0051 (15)	−0.0125 (15)	−0.0085 (15)
C106	0.0271 (17)	0.0315 (19)	0.0279 (18)	0.0025 (14)	−0.0126 (14)	−0.0094 (15)
C107	0.0252 (17)	0.0331 (19)	0.0321 (19)	−0.0012 (14)	−0.0137 (14)	−0.0083 (15)
C108	0.0229 (16)	0.0330 (19)	0.0333 (19)	0.0008 (14)	−0.0117 (14)	−0.0064 (16)
C201	0.0283 (18)	0.046 (2)	0.0266 (19)	−0.0020 (16)	−0.0029 (15)	−0.0089 (17)
C202	0.037 (2)	0.050 (2)	0.0229 (18)	−0.0001 (17)	−0.0045 (15)	−0.0154 (17)
C203	0.050 (2)	0.0274 (19)	0.038 (2)	−0.0032 (17)	−0.0176 (17)	−0.0119 (16)
C204	0.054 (2)	0.0266 (19)	0.039 (2)	−0.0047 (17)	−0.0236 (18)	−0.0059 (16)
C205	0.043 (2)	0.0293 (19)	0.0267 (18)	−0.0013 (16)	−0.0111 (16)	−0.0040 (15)
C206	0.043 (2)	0.039 (2)	0.0265 (19)	0.0014 (17)	−0.0151 (16)	−0.0113 (16)
C207	0.036 (2)	0.038 (2)	0.040 (2)	−0.0060 (16)	−0.0186 (17)	−0.0096 (17)
C208	0.0323 (19)	0.034 (2)	0.039 (2)	−0.0067 (16)	−0.0136 (16)	−0.0021 (16)
C301	0.0226 (17)	0.036 (2)	0.0288 (18)	−0.0010 (14)	−0.0079 (14)	−0.0052 (15)
C302	0.0292 (18)	0.0318 (19)	0.0279 (18)	0.0062 (15)	−0.0111 (14)	−0.0137 (15)
C303	0.0369 (19)	0.0247 (18)	0.0331 (19)	0.0049 (15)	−0.0164 (16)	−0.0061 (15)
C304	0.0267 (17)	0.0324 (19)	0.0301 (19)	0.0025 (15)	−0.0114 (14)	−0.0106 (15)
N1	0.0239 (14)	0.0338 (16)	0.0233 (14)	0.0007 (12)	−0.0074 (11)	−0.0102 (12)
N2	0.0350 (15)	0.0244 (15)	0.0280 (15)	0.0036 (12)	−0.0137 (12)	−0.0098 (12)
N3	0.0299 (15)	0.0260 (15)	0.0272 (15)	0.0013 (12)	−0.0128 (12)	−0.0087 (12)
N4	0.0260 (14)	0.0346 (16)	0.0269 (15)	0.0000 (12)	−0.0122 (12)	−0.0081 (13)
C1	0.0284 (18)	0.038 (2)	0.0275 (18)	−0.0047 (15)	−0.0100 (15)	−0.0055 (16)
C2	0.0311 (19)	0.046 (2)	0.030 (2)	0.0047 (17)	−0.0075 (15)	−0.0074 (17)
C3	0.047 (2)	0.041 (2)	0.037 (2)	0.0058 (18)	−0.0173 (18)	−0.0059 (18)
C4	0.050 (2)	0.038 (2)	0.034 (2)	−0.0068 (18)	−0.0158 (18)	−0.0007 (17)
C5	0.037 (2)	0.043 (2)	0.037 (2)	−0.0102 (18)	−0.0060 (17)	−0.0049 (18)
C6	0.0314 (19)	0.035 (2)	0.034 (2)	−0.0041 (16)	−0.0096 (15)	−0.0077 (16)
C7	0.0371 (19)	0.0325 (19)	0.0262 (18)	−0.0002 (16)	−0.0095 (15)	−0.0105 (15)
C8	0.051 (2)	0.048 (2)	0.044 (2)	0.0131 (19)	−0.0246 (19)	−0.025 (2)
C9	0.061 (3)	0.056 (3)	0.058 (3)	0.013 (2)	−0.041 (2)	−0.026 (2)
C10	0.074 (3)	0.040 (2)	0.035 (2)	−0.003 (2)	−0.025 (2)	−0.0155 (18)
C11	0.056 (2)	0.033 (2)	0.0274 (19)	−0.0012 (18)	−0.0046 (17)	−0.0130 (16)
C12	0.041 (2)	0.0292 (19)	0.0264 (18)	−0.0041 (16)	−0.0023 (15)	−0.0073 (15)
C13	0.048 (2)	0.031 (2)	0.0293 (19)	−0.0059 (17)	−0.0198 (17)	−0.0055 (16)
C14	0.052 (2)	0.051 (3)	0.033 (2)	−0.005 (2)	−0.0142 (19)	−0.0094 (19)
C15	0.057 (3)	0.068 (3)	0.038 (2)	−0.020 (2)	−0.005 (2)	−0.007 (2)
C16	0.072 (3)	0.064 (3)	0.040 (3)	−0.029 (3)	−0.013 (2)	0.005 (2)
C17	0.086 (3)	0.038 (2)	0.050 (3)	−0.015 (2)	−0.036 (3)	0.009 (2)
C18	0.052 (2)	0.034 (2)	0.036 (2)	−0.0040 (18)	−0.0181 (18)	−0.0023 (17)
C19	0.0308 (18)	0.0323 (19)	0.0258 (18)	−0.0049 (15)	−0.0108 (14)	−0.0061 (15)
C20	0.045 (2)	0.047 (2)	0.047 (2)	0.0120 (19)	−0.0256 (19)	−0.022 (2)
C21	0.054 (2)	0.046 (2)	0.044 (2)	0.0064 (19)	−0.0200 (19)	−0.023 (2)
C22	0.046 (2)	0.037 (2)	0.0269 (19)	−0.0100 (17)	−0.0153 (16)	−0.0068 (16)
C23	0.0335 (19)	0.035 (2)	0.0286 (19)	−0.0086 (16)	−0.0134 (15)	−0.0012 (16)
C24	0.0282 (17)	0.0298 (18)	0.0230 (17)	−0.0047 (14)	−0.0054 (14)	−0.0044 (14)
C25	0.0292 (19)	0.055 (3)	0.032 (2)	−0.0042 (18)	−0.0069 (16)	−0.0141 (18)
C26	0.031 (2)	0.057 (3)	0.038 (2)	0.0058 (18)	−0.0037 (16)	−0.0102 (19)
C27	0.051 (3)	0.047 (3)	0.061 (3)	0.006 (2)	−0.012 (2)	−0.012 (2)
C28	0.059 (3)	0.068 (3)	0.047 (3)	0.012 (2)	−0.018 (2)	−0.006 (2)
C29	0.040 (2)	0.076 (3)	0.073 (3)	0.013 (2)	0.002 (2)	−0.015 (3)
C30	0.045 (2)	0.0228 (19)	0.043 (2)	0.0004 (17)	0.0049 (18)	−0.0042 (17)
C31	0.039 (2)	0.031 (2)	0.060 (3)	0.0007 (17)	0.0013 (19)	−0.009 (2)
C32	0.068 (5)	0.039 (4)	0.072 (5)	0.012 (3)	−0.035 (4)	−0.013 (4)
C33	0.040 (3)	0.048 (4)	0.061 (4)	−0.003 (3)	−0.006 (3)	−0.021 (3)
C34	0.059 (4)	0.068 (5)	0.061 (5)	−0.009 (4)	0.004 (4)	−0.005 (4)
C32A	0.058 (7)	0.082 (8)	0.081 (8)	0.013 (6)	−0.029 (6)	0.009 (7)
C33A	0.054 (6)	0.051 (6)	0.072 (7)	−0.003 (5)	−0.009 (6)	−0.030 (6)
C34A	0.039 (5)	0.065 (7)	0.080 (7)	−0.012 (5)	0.011 (5)	−0.043 (6)
C35	0.064 (3)	0.026 (2)	0.059 (3)	0.0018 (19)	−0.035 (2)	−0.0065 (19)
C36	0.072 (3)	0.038 (2)	0.071 (3)	0.013 (2)	−0.032 (2)	−0.022 (2)
C37	0.094 (4)	0.132 (6)	0.111 (5)	0.070 (4)	0.004 (4)	0.004 (4)
C38	0.048 (3)	0.068 (4)	0.258 (8)	−0.013 (3)	0.023 (4)	−0.071 (5)
C39	0.144 (6)	0.156 (6)	0.067 (4)	−0.065 (5)	−0.001 (4)	−0.021 (4)
C40	0.049 (2)	0.043 (2)	0.058 (3)	0.0034 (19)	−0.031 (2)	−0.017 (2)
C41	0.045 (2)	0.053 (3)	0.070 (3)	0.011 (2)	−0.030 (2)	−0.024 (2)
C42	0.050 (3)	0.092 (4)	0.066 (3)	0.006 (3)	−0.016 (2)	−0.031 (3)
C43	0.068 (3)	0.041 (3)	0.077 (3)	0.009 (2)	−0.035 (3)	−0.021 (2)
C44	0.063 (3)	0.071 (3)	0.103 (4)	0.024 (3)	−0.046 (3)	−0.041 (3)
N5	0.0274 (16)	0.0333 (17)	0.054 (2)	−0.0053 (13)	−0.0023 (14)	−0.0048 (15)
N6	0.0376 (18)	0.045 (2)	0.0444 (19)	0.0020 (15)	−0.0025 (15)	−0.0246 (16)
N7	0.060 (2)	0.0217 (16)	0.053 (2)	−0.0009 (15)	−0.0223 (17)	−0.0004 (15)
N8	0.0325 (16)	0.0444 (19)	0.0420 (18)	0.0038 (14)	−0.0201 (14)	−0.0191 (15)
O1	0.0289 (14)	0.071 (2)	0.065 (2)	−0.0111 (14)	−0.0056 (13)	0.0125 (17)
O2	0.0679 (19)	0.0400 (16)	0.0431 (17)	0.0179 (14)	−0.0047 (14)	−0.0154 (14)
O3	0.089 (2)	0.0280 (17)	0.100 (3)	0.0016 (16)	−0.039 (2)	−0.0085 (17)
O4	0.097 (3)	0.073 (2)	0.114 (3)	0.038 (2)	−0.084 (2)	−0.053 (2)
C45	0.070 (3)	0.059 (3)	0.051 (3)	0.010 (2)	−0.023 (2)	0.011 (2)
C46	0.044 (2)	0.068 (3)	0.065 (3)	0.008 (2)	−0.021 (2)	0.001 (3)
C47	0.027 (2)	0.058 (3)	0.075 (3)	0.0018 (19)	0.000 (2)	−0.005 (2)
C48	0.032 (2)	0.063 (3)	0.066 (3)	0.011 (2)	0.010 (2)	0.000 (2)
C49	0.059 (3)	0.084 (4)	0.048 (3)	0.019 (3)	0.021 (2)	0.017 (3)
C50	0.070 (3)	0.082 (4)	0.054 (3)	0.020 (3)	0.015 (2)	0.025 (3)
C51	0.058 (3)	0.057 (3)	0.036 (2)	−0.013 (2)	−0.008 (2)	0.001 (2)
C52	0.046 (2)	0.066 (3)	0.034 (2)	−0.005 (2)	−0.0015 (18)	−0.012 (2)
C53	0.038 (2)	0.052 (3)	0.063 (3)	0.0147 (19)	−0.012 (2)	−0.023 (2)
C54	0.047 (2)	0.039 (2)	0.073 (3)	0.0126 (19)	−0.019 (2)	−0.013 (2)
C55	0.051 (3)	0.046 (3)	0.071 (3)	0.012 (2)	−0.016 (2)	0.013 (2)
C56	0.061 (3)	0.060 (3)	0.050 (3)	0.022 (2)	−0.017 (2)	0.005 (2)
C57	0.071 (3)	0.051 (3)	0.041 (2)	−0.017 (2)	−0.001 (2)	0.012 (2)
C58	0.074 (3)	0.041 (3)	0.056 (3)	−0.020 (2)	0.002 (2)	0.000 (2)
C59	0.112 (5)	0.086 (4)	0.092 (4)	−0.055 (4)	−0.040 (4)	−0.007 (4)
C60	0.099 (5)	0.124 (6)	0.102 (5)	−0.039 (4)	−0.049 (4)	−0.019 (4)
C61	0.066 (3)	0.100 (4)	0.059 (3)	0.011 (3)	−0.031 (3)	−0.026 (3)
C62	0.092 (4)	0.084 (4)	0.036 (3)	0.034 (3)	−0.025 (3)	−0.013 (3)
N9	0.0470 (19)	0.046 (2)	0.0391 (19)	−0.0065 (16)	−0.0074 (15)	0.0028 (16)
N10	0.053 (2)	0.058 (2)	0.042 (2)	0.0174 (18)	−0.0030 (17)	0.0044 (18)
O5	0.0357 (15)	0.0511 (17)	0.0535 (18)	0.0013 (13)	−0.0090 (13)	0.0033 (14)
O6	0.0364 (15)	0.0532 (18)	0.0569 (19)	0.0108 (13)	0.0110 (13)	0.0043 (15)
O7	0.0358 (14)	0.0447 (16)	0.0424 (16)	0.0043 (12)	−0.0037 (12)	−0.0076 (13)
O8	0.0440 (15)	0.0417 (16)	0.0513 (17)	0.0082 (13)	−0.0103 (13)	−0.0031 (14)
O9	0.0614 (18)	0.0518 (18)	0.0478 (17)	−0.0221 (15)	−0.0110 (14)	−0.0058 (15)
O10	0.070 (2)	0.094 (3)	0.056 (2)	−0.028 (2)	−0.0265 (17)	−0.0028 (19)
C1S	0.201 (10)	0.210 (11)	0.130 (8)	−0.065 (8)	−0.028 (7)	−0.042 (8)
C2S	0.100 (6)	0.227 (10)	0.113 (6)	−0.031 (6)	−0.048 (5)	−0.031 (7)
C3S	0.150 (7)	0.105 (6)	0.176 (9)	−0.017 (6)	−0.059 (7)	−0.054 (6)
C4S	0.048 (4)	0.230 (10)	0.101 (5)	−0.007 (5)	0.004 (4)	−0.005 (6)
C5S	0.098 (6)	0.143 (8)	0.204 (11)	−0.004 (5)	−0.056 (7)	−0.002 (7)
C6S	0.086 (5)	0.271 (13)	0.102 (6)	0.008 (7)	−0.011 (4)	0.011 (7)

Geometric parameters (Å, º)

Fe1—N4	2.103 (3)	C34—H34B	0.9800
Fe1—N2	2.114 (3)	C34—H34C	0.9800
Fe1—N1	2.119 (3)	C32A—H32D	0.9800
Fe1—N3	2.125 (3)	C32A—H32E	0.9800
Fe1—Cl1	2.3050 (10)	C32A—H32F	0.9800
K1—O8	2.776 (3)	C33A—H33D	0.9800
K1—O6	2.801 (3)	C33A—H33E	0.9800
K1—O10	2.806 (3)	C33A—H33F	0.9800
K1—O7	2.813 (3)	C34A—H34D	0.9800
K1—O5	2.828 (3)	C34A—H34E	0.9800
K1—O9	2.839 (3)	C34A—H34F	0.9800
K1—N10	3.033 (3)	C35—O3	1.214 (5)
K1—N9	3.066 (3)	C35—N7	1.366 (5)
C101—N1	1.370 (4)	C35—C36	1.526 (6)
C101—C301	1.412 (5)	C36—C38	1.486 (6)
C101—C201	1.446 (4)	C36—C39	1.510 (7)
C102—N1	1.376 (4)	C36—C37	1.527 (7)
C102—C302	1.405 (5)	C37—H37A	0.9800
C102—C202	1.438 (5)	C37—H37B	0.9800
C103—N2	1.379 (4)	C37—H37C	0.9800
C103—C302	1.397 (5)	C38—H38A	0.9800
C103—C203	1.446 (5)	C38—H38B	0.9800
C104—N2	1.377 (4)	C38—H38C	0.9800
C104—C303	1.403 (4)	C39—H39A	0.9800
C104—C204	1.453 (4)	C39—H39B	0.9800
C105—N3	1.367 (4)	C39—H39C	0.9800
C105—C303	1.408 (4)	C40—O4	1.219 (4)
C105—C205	1.450 (4)	C40—N8	1.349 (4)
C106—N3	1.377 (4)	C40—C41	1.529 (5)
C106—C304	1.395 (5)	C41—C44	1.521 (6)
C106—C206	1.444 (5)	C41—C43	1.546 (6)
C107—N4	1.379 (4)	C41—C42	1.554 (6)
C107—C304	1.407 (5)	C42—H42A	0.9800
C107—C207	1.448 (5)	C42—H42B	0.9800
C108—N4	1.373 (4)	C42—H42C	0.9800
C108—C301	1.405 (4)	C43—H43A	0.9800
C108—C208	1.447 (5)	C43—H43B	0.9800
C201—C202	1.359 (5)	C43—H43C	0.9800
C201—H201	0.9500	C44—H44A	0.9800
C202—H202	0.9500	C44—H44B	0.9800
C203—C204	1.349 (5)	C44—H44C	0.9800
C203—H203	0.9500	N5—H5B	0.8800
C204—H204	0.9500	N6—H6A	0.8800
C205—C206	1.345 (5)	N7—H7A	0.8800
C205—H205	0.9500	N8—H8B	0.8800
C206—H206	0.9500	C45—N9	1.473 (5)
C207—C208	1.344 (5)	C45—C46	1.514 (6)
C207—H207	0.9500	C45—H45A	0.9900
C208—H208	0.9500	C45—H45B	0.9900
C301—C1	1.487 (5)	C46—O5	1.418 (5)
C302—C7	1.508 (4)	C46—H46A	0.9900
C303—C13	1.497 (5)	C46—H46B	0.9900
C304—C19	1.507 (4)	C47—O5	1.427 (5)
C1—C2	1.394 (5)	C47—C48	1.480 (6)
C1—C6	1.409 (5)	C47—H47A	0.9900
C2—C3	1.380 (5)	C47—H47B	0.9900
C2—H2A	0.9500	C48—O6	1.409 (5)
C3—C4	1.387 (5)	C48—H48A	0.9900
C3—H3A	0.9500	C48—H48B	0.9900
C4—C5	1.382 (5)	C49—O6	1.444 (5)
C4—H4A	0.9500	C49—C50	1.518 (6)
C5—C6	1.397 (5)	C49—H49A	0.9900
C5—H5A	0.9500	C49—H49B	0.9900
C6—N5	1.408 (4)	C50—N10	1.468 (6)
C7—C8	1.392 (5)	C50—H50A	0.9900
C7—C12	1.401 (5)	C50—H50B	0.9900
C8—C9	1.389 (5)	C51—N9	1.471 (5)
C8—H8A	0.9500	C51—C52	1.502 (6)
C9—C10	1.376 (5)	C51—H51A	0.9900
C9—H9A	0.9500	C51—H51B	0.9900
C10—C11	1.378 (5)	C52—O7	1.418 (5)
C10—H10A	0.9500	C52—H52A	0.9900
C11—C12	1.399 (5)	C52—H52B	0.9900
C11—H11A	0.9500	C53—O7	1.427 (4)
C12—N6	1.412 (4)	C53—C54	1.494 (6)
C13—C14	1.398 (5)	C53—H53A	0.9900
C13—C18	1.410 (5)	C53—H53B	0.9900
C14—C15	1.393 (6)	C54—O8	1.412 (5)
C14—H14A	0.9500	C54—H54A	0.9900
C15—C16	1.374 (6)	C54—H54B	0.9900
C15—H15A	0.9500	C55—O8	1.426 (5)
C16—C17	1.387 (6)	C55—C56	1.501 (6)
C16—H16A	0.9500	C55—H55A	0.9900
C17—C18	1.397 (5)	C55—H55B	0.9900
C17—H17A	0.9500	C56—N10	1.467 (5)
C18—N7	1.410 (5)	C56—H56A	0.9900
C19—C20	1.382 (5)	C56—H56B	0.9900
C19—C24	1.402 (4)	C57—N9	1.480 (5)
C20—C21	1.389 (5)	C57—C58	1.501 (6)
C20—H20A	0.9500	C57—H57A	0.9900
C21—C22	1.378 (5)	C57—H57B	0.9900
C21—H21A	0.9500	C58—O9	1.407 (5)
C22—C23	1.378 (5)	C58—H58A	0.9900
C22—H22A	0.9500	C58—H58B	0.9900
C23—C24	1.400 (4)	C59—C60	1.388 (8)
C23—H23A	0.9500	C59—O9	1.431 (5)
C24—N8	1.407 (4)	C59—H59A	0.9900
C25—O1	1.221 (4)	C59—H59B	0.9900
C25—N5	1.367 (4)	C60—O10	1.440 (7)
C25—C26	1.527 (5)	C60—H60A	0.9900
C26—C27	1.522 (5)	C60—H60B	0.9900
C26—C29	1.533 (5)	C61—O10	1.403 (6)
C26—C28	1.537 (5)	C61—C62	1.487 (7)
C27—H27A	0.9800	C61—H61A	0.9900
C27—H27B	0.9800	C61—H61B	0.9900
C27—H27C	0.9800	C62—N10	1.464 (6)
C28—H28A	0.9800	C62—H62A	0.9900
C28—H28B	0.9800	C62—H62B	0.9900
C28—H28C	0.9800	C1S—C2S	1.623 (11)
C29—H29A	0.9800	C1S—H1SA	0.9800
C29—H29B	0.9800	C1S—H1SB	0.9800
C29—H29C	0.9800	C1S—H1SC	0.9800
C30—O2	1.218 (4)	C2S—C3S	1.440 (10)
C30—N6	1.357 (4)	C2S—H2SA	0.9900
C30—C31	1.539 (6)	C2S—H2SB	0.9900
C31—C32A	1.393 (14)	C3S—C4S	1.448 (10)
C31—C33A	1.478 (11)	C3S—H3SA	0.9900
C31—C34	1.483 (8)	C3S—H3SB	0.9900
C31—C32	1.560 (8)	C4S—C5S	1.508 (10)
C31—C33	1.619 (7)	C4S—H4S1	0.9900
C31—C34A	1.638 (11)	C4S—H4S2	0.9900
C32—H32A	0.9800	C5S—C6S	1.338 (10)
C32—H32B	0.9800	C5S—H5S1	0.9900
C32—H32C	0.9800	C5S—H5S2	0.9900
C33—H33A	0.9800	C6S—H6SA	0.9800
C33—H33B	0.9800	C6S—H6SB	0.9800
C33—H33C	0.9800	C6S—H6SC	0.9800
C34—H34A	0.9800
N4—Fe1—N2	148.21 (10)	H33D—C33A—H33E	109.5
N4—Fe1—N1	86.77 (10)	C31—C33A—H33F	109.5
N2—Fe1—N1	85.85 (10)	H33D—C33A—H33F	109.5
N4—Fe1—N3	85.64 (10)	H33E—C33A—H33F	109.5
N2—Fe1—N3	86.12 (10)	C31—C34A—H34D	109.5
N1—Fe1—N3	151.21 (10)	C31—C34A—H34E	109.5
N4—Fe1—Cl1	103.25 (8)	H34D—C34A—H34E	109.5
N2—Fe1—Cl1	108.53 (8)	C31—C34A—H34F	109.5
N1—Fe1—Cl1	103.92 (8)	H34D—C34A—H34F	109.5
N3—Fe1—Cl1	104.85 (8)	H34E—C34A—H34F	109.5
O8—K1—O6	92.88 (8)	O3—C35—N7	123.8 (4)
O8—K1—O10	100.14 (10)	O3—C35—C36	121.6 (4)
O6—K1—O10	98.48 (10)	N7—C35—C36	114.6 (4)
O8—K1—O7	61.78 (8)	C38—C36—C39	109.9 (5)
O6—K1—O7	117.49 (9)	C38—C36—C35	115.7 (4)
O10—K1—O7	139.25 (9)	C39—C36—C35	108.2 (4)
O8—K1—O5	130.96 (8)	C38—C36—C37	109.8 (5)
O6—K1—O5	60.77 (8)	C39—C36—C37	105.9 (5)
O10—K1—O5	122.74 (10)	C35—C36—C37	106.9 (4)
O7—K1—O5	92.85 (8)	C36—C37—H37A	109.5
O8—K1—O9	122.22 (9)	C36—C37—H37B	109.5
O6—K1—O9	140.15 (9)	H37A—C37—H37B	109.5
O10—K1—O9	60.12 (9)	C36—C37—H37C	109.5
O7—K1—O9	97.09 (8)	H37A—C37—H37C	109.5
O5—K1—O9	100.75 (9)	H37B—C37—H37C	109.5
O8—K1—N10	60.08 (9)	C36—C38—H38A	109.5
O6—K1—N10	60.70 (9)	C36—C38—H38B	109.5
O10—K1—N10	59.41 (10)	H38A—C38—H38B	109.5
O7—K1—N10	121.52 (9)	C36—C38—H38C	109.5
O5—K1—N10	120.78 (9)	H38A—C38—H38C	109.5
O9—K1—N10	118.36 (10)	H38B—C38—H38C	109.5
O8—K1—N9	120.85 (9)	C36—C39—H39A	109.5
O6—K1—N9	120.32 (9)	C36—C39—H39B	109.5
O10—K1—N9	118.82 (10)	H39A—C39—H39B	109.5
O7—K1—N9	59.61 (8)	C36—C39—H39C	109.5
O5—K1—N9	60.00 (8)	H39A—C39—H39C	109.5
O9—K1—N9	59.88 (8)	H39B—C39—H39C	109.5
N10—K1—N9	178.22 (10)	O4—C40—N8	122.0 (4)
N1—C101—C301	125.4 (3)	O4—C40—C41	122.5 (4)
N1—C101—C201	110.1 (3)	N8—C40—C41	115.5 (3)
C301—C101—C201	124.5 (3)	C44—C41—C40	108.4 (3)
N1—C102—C302	124.5 (3)	C44—C41—C43	109.9 (4)
N1—C102—C202	109.4 (3)	C40—C41—C43	109.2 (4)
C302—C102—C202	125.8 (3)	C44—C41—C42	109.5 (4)
N2—C103—C302	125.7 (3)	C40—C41—C42	109.7 (4)
N2—C103—C203	109.7 (3)	C43—C41—C42	110.1 (3)
C302—C103—C203	124.6 (3)	C41—C42—H42A	109.5
N2—C104—C303	125.9 (3)	C41—C42—H42B	109.5
N2—C104—C204	109.5 (3)	H42A—C42—H42B	109.5
C303—C104—C204	124.6 (3)	C41—C42—H42C	109.5
N3—C105—C303	125.3 (3)	H42A—C42—H42C	109.5
N3—C105—C205	109.7 (3)	H42B—C42—H42C	109.5
C303—C105—C205	125.1 (3)	C41—C43—H43A	109.5
N3—C106—C304	125.6 (3)	C41—C43—H43B	109.5
N3—C106—C206	109.2 (3)	H43A—C43—H43B	109.5
C304—C106—C206	125.2 (3)	C41—C43—H43C	109.5
N4—C107—C304	125.5 (3)	H43A—C43—H43C	109.5
N4—C107—C207	109.6 (3)	H43B—C43—H43C	109.5
C304—C107—C207	125.0 (3)	C41—C44—H44A	109.5
N4—C108—C301	125.9 (3)	C41—C44—H44B	109.5
N4—C108—C208	110.0 (3)	H44A—C44—H44B	109.5
C301—C108—C208	124.1 (3)	C41—C44—H44C	109.5
C202—C201—C101	106.3 (3)	H44A—C44—H44C	109.5
C202—C201—H201	126.9	H44B—C44—H44C	109.5
C101—C201—H201	126.9	C25—N5—C6	129.4 (3)
C201—C202—C102	107.7 (3)	C25—N5—H5B	115.3
C201—C202—H202	126.2	C6—N5—H5B	115.3
C102—C202—H202	126.2	C30—N6—C12	129.8 (3)
C204—C203—C103	107.4 (3)	C30—N6—H6A	115.1
C204—C203—H203	126.3	C12—N6—H6A	115.1
C103—C203—H203	126.3	C35—N7—C18	128.7 (3)
C203—C204—C104	107.1 (3)	C35—N7—H7A	115.6
C203—C204—H204	126.5	C18—N7—H7A	115.6
C104—C204—H204	126.5	C40—N8—C24	130.1 (3)
C206—C205—C105	106.8 (3)	C40—N8—H8B	114.9
C206—C205—H205	126.6	C24—N8—H8B	114.9
C105—C205—H205	126.6	N9—C45—C46	113.0 (4)
C205—C206—C106	107.6 (3)	N9—C45—H45A	109.0
C205—C206—H206	126.2	C46—C45—H45A	109.0
C106—C206—H206	126.2	N9—C45—H45B	109.0
C208—C207—C107	107.3 (3)	C46—C45—H45B	109.0
C208—C207—H207	126.3	H45A—C45—H45B	107.8
C107—C207—H207	126.3	O5—C46—C45	109.3 (3)
C207—C208—C108	107.0 (3)	O5—C46—H46A	109.8
C207—C208—H208	126.5	C45—C46—H46A	109.8
C108—C208—H208	126.5	O5—C46—H46B	109.8
C108—C301—C101	125.3 (3)	C45—C46—H46B	109.8
C108—C301—C1	116.1 (3)	H46A—C46—H46B	108.3
C101—C301—C1	118.6 (3)	O5—C47—C48	110.0 (3)
C103—C302—C102	125.9 (3)	O5—C47—H47A	109.7
C103—C302—C7	116.3 (3)	C48—C47—H47A	109.7
C102—C302—C7	117.7 (3)	O5—C47—H47B	109.7
C104—C303—C105	125.4 (3)	C48—C47—H47B	109.7
C104—C303—C13	116.3 (3)	H47A—C47—H47B	108.2
C105—C303—C13	118.3 (3)	O6—C48—C47	109.2 (3)
C106—C304—C107	125.0 (3)	O6—C48—H48A	109.8
C106—C304—C19	119.4 (3)	C47—C48—H48A	109.8
C107—C304—C19	115.6 (3)	O6—C48—H48B	109.8
C101—N1—C102	106.5 (3)	C47—C48—H48B	109.8
C101—N1—Fe1	125.8 (2)	H48A—C48—H48B	108.3
C102—N1—Fe1	126.0 (2)	O6—C49—C50	107.9 (4)
C104—N2—C103	106.4 (3)	O6—C49—H49A	110.1
C104—N2—Fe1	126.9 (2)	C50—C49—H49A	110.1
C103—N2—Fe1	126.1 (2)	O6—C49—H49B	110.1
C105—N3—C106	106.7 (3)	C50—C49—H49B	110.1
C105—N3—Fe1	126.6 (2)	H49A—C49—H49B	108.4
C106—N3—Fe1	124.4 (2)	N10—C50—C49	112.7 (4)
C108—N4—C107	106.1 (3)	N10—C50—H50A	109.0
C108—N4—Fe1	126.1 (2)	C49—C50—H50A	109.0
C107—N4—Fe1	125.1 (2)	N10—C50—H50B	109.0
C2—C1—C6	118.6 (3)	C49—C50—H50B	109.0
C2—C1—C301	120.2 (3)	H50A—C50—H50B	107.8
C6—C1—C301	121.0 (3)	N9—C51—C52	113.0 (3)
C3—C2—C1	121.6 (3)	N9—C51—H51A	109.0
C3—C2—H2A	119.2	C52—C51—H51A	109.0
C1—C2—H2A	119.2	N9—C51—H51B	109.0
C2—C3—C4	119.3 (4)	C52—C51—H51B	109.0
C2—C3—H3A	120.4	H51A—C51—H51B	107.8
C4—C3—H3A	120.4	O7—C52—C51	109.3 (3)
C5—C4—C3	120.8 (4)	O7—C52—H52A	109.8
C5—C4—H4A	119.6	C51—C52—H52A	109.8
C3—C4—H4A	119.6	O7—C52—H52B	109.8
C4—C5—C6	120.1 (3)	C51—C52—H52B	109.8
C4—C5—H5A	120.0	H52A—C52—H52B	108.3
C6—C5—H5A	120.0	O7—C53—C54	110.0 (3)
C5—C6—N5	123.1 (3)	O7—C53—H53A	109.7
C5—C6—C1	119.7 (3)	C54—C53—H53A	109.7
N5—C6—C1	117.2 (3)	O7—C53—H53B	109.7
C8—C7—C12	118.7 (3)	C54—C53—H53B	109.7
C8—C7—C302	119.8 (3)	H53A—C53—H53B	108.2
C12—C7—C302	121.4 (3)	O8—C54—C53	109.6 (3)
C9—C8—C7	121.1 (4)	O8—C54—H54A	109.8
C9—C8—H8A	119.5	C53—C54—H54A	109.8
C7—C8—H8A	119.5	O8—C54—H54B	109.8
C10—C9—C8	119.4 (4)	C53—C54—H54B	109.8
C10—C9—H9A	120.3	H54A—C54—H54B	108.2
C8—C9—H9A	120.3	O8—C55—C56	109.2 (4)
C9—C10—C11	121.0 (3)	O8—C55—H55A	109.8
C9—C10—H10A	119.5	C56—C55—H55A	109.8
C11—C10—H10A	119.5	O8—C55—H55B	109.8
C10—C11—C12	119.8 (3)	C56—C55—H55B	109.8
C10—C11—H11A	120.1	H55A—C55—H55B	108.3
C12—C11—H11A	120.1	N10—C56—C55	113.7 (3)
C11—C12—C7	120.0 (3)	N10—C56—H56A	108.8
C11—C12—N6	122.9 (3)	C55—C56—H56A	108.8
C7—C12—N6	117.1 (3)	N10—C56—H56B	108.8
C14—C13—C18	118.3 (4)	C55—C56—H56B	108.8
C14—C13—C303	121.0 (3)	H56A—C56—H56B	107.7
C18—C13—C303	120.7 (3)	N9—C57—C58	114.0 (3)
C15—C14—C13	121.5 (4)	N9—C57—H57A	108.7
C15—C14—H14A	119.3	C58—C57—H57A	108.7
C13—C14—H14A	119.3	N9—C57—H57B	108.7
C16—C15—C14	119.1 (4)	C58—C57—H57B	108.7
C16—C15—H15A	120.5	H57A—C57—H57B	107.6
C14—C15—H15A	120.5	O9—C58—C57	109.3 (4)
C15—C16—C17	121.3 (4)	O9—C58—H58A	109.8
C15—C16—H16A	119.3	C57—C58—H58A	109.8
C17—C16—H16A	119.3	O9—C58—H58B	109.8
C16—C17—C18	119.7 (4)	C57—C58—H58B	109.8
C16—C17—H17A	120.2	H58A—C58—H58B	108.3
C18—C17—H17A	120.2	C60—C59—O9	111.2 (5)
C17—C18—C13	120.1 (4)	C60—C59—H59A	109.4
C17—C18—N7	124.2 (4)	O9—C59—H59A	109.4
C13—C18—N7	115.7 (3)	C60—C59—H59B	109.4
C20—C19—C24	118.6 (3)	O9—C59—H59B	109.4
C20—C19—C304	121.0 (3)	H59A—C59—H59B	108.0
C24—C19—C304	120.3 (3)	C59—C60—O10	111.1 (5)
C19—C20—C21	121.8 (3)	C59—C60—H60A	109.4
C19—C20—H20A	119.1	O10—C60—H60A	109.4
C21—C20—H20A	119.1	C59—C60—H60B	109.4
C22—C21—C20	119.0 (4)	O10—C60—H60B	109.4
C22—C21—H21A	120.5	H60A—C60—H60B	108.0
C20—C21—H21A	120.5	O10—C61—C62	108.2 (4)
C21—C22—C23	120.9 (3)	O10—C61—H61A	110.1
C21—C22—H22A	119.6	C62—C61—H61A	110.1
C23—C22—H22A	119.6	O10—C61—H61B	110.1
C22—C23—C24	120.0 (3)	C62—C61—H61B	110.1
C22—C23—H23A	120.0	H61A—C61—H61B	108.4
C24—C23—H23A	120.0	N10—C62—C61	114.3 (4)
C23—C24—C19	119.8 (3)	N10—C62—H62A	108.7
C23—C24—N8	122.3 (3)	C61—C62—H62A	108.7
C19—C24—N8	117.9 (3)	N10—C62—H62B	108.7
O1—C25—N5	121.4 (4)	C61—C62—H62B	108.7
O1—C25—C26	123.4 (3)	H62A—C62—H62B	107.6
N5—C25—C26	115.1 (3)	C51—N9—C45	110.7 (3)
C27—C26—C25	113.1 (3)	C51—N9—C57	109.8 (3)
C27—C26—C29	109.4 (3)	C45—N9—C57	109.9 (3)
C25—C26—C29	108.2 (3)	C51—N9—K1	109.6 (2)
C27—C26—C28	110.2 (4)	C45—N9—K1	108.1 (2)
C25—C26—C28	106.9 (3)	C57—N9—K1	108.7 (2)
C29—C26—C28	109.0 (3)	C62—N10—C56	110.4 (3)
C26—C27—H27A	109.5	C62—N10—C50	110.9 (4)
C26—C27—H27B	109.5	C56—N10—C50	109.4 (4)
H27A—C27—H27B	109.5	C62—N10—K1	108.9 (3)
C26—C27—H27C	109.5	C56—N10—K1	108.4 (2)
H27A—C27—H27C	109.5	C50—N10—K1	108.8 (3)
H27B—C27—H27C	109.5	C46—O5—C47	112.2 (3)
C26—C28—H28A	109.5	C46—O5—K1	117.5 (2)
C26—C28—H28B	109.5	C47—O5—K1	111.3 (2)
H28A—C28—H28B	109.5	C48—O6—C49	110.7 (3)
C26—C28—H28C	109.5	C48—O6—K1	115.0 (2)
H28A—C28—H28C	109.5	C49—O6—K1	114.8 (2)
H28B—C28—H28C	109.5	C52—O7—C53	111.4 (3)
C26—C29—H29A	109.5	C52—O7—K1	115.5 (2)
C26—C29—H29B	109.5	C53—O7—K1	112.2 (2)
H29A—C29—H29B	109.5	C54—O8—C55	112.4 (3)
C26—C29—H29C	109.5	C54—O8—K1	112.8 (2)
H29A—C29—H29C	109.5	C55—O8—K1	120.1 (2)
H29B—C29—H29C	109.5	C58—O9—C59	109.2 (4)
O2—C30—N6	122.7 (4)	C58—O9—K1	115.2 (2)
O2—C30—C31	122.2 (3)	C59—O9—K1	113.1 (3)
N6—C30—C31	115.1 (3)	C61—O10—C60	106.9 (4)
C32A—C31—C33A	121.8 (9)	C61—O10—K1	118.1 (3)
C32A—C31—C30	104.5 (6)	C60—O10—K1	112.9 (3)
C33A—C31—C30	108.5 (6)	C2S—C1S—H1SA	109.5
C34—C31—C30	110.6 (4)	C2S—C1S—H1SB	109.5
C34—C31—C32	111.5 (5)	H1SA—C1S—H1SB	109.5
C30—C31—C32	110.4 (4)	C2S—C1S—H1SC	109.5
C34—C31—C33	106.7 (5)	H1SA—C1S—H1SC	109.5
C30—C31—C33	114.8 (3)	H1SB—C1S—H1SC	109.5
C32—C31—C33	102.6 (5)	C3S—C2S—C1S	111.9 (8)
C32A—C31—C34A	113.9 (9)	C3S—C2S—H2SA	109.2
C33A—C31—C34A	104.3 (7)	C1S—C2S—H2SA	109.2
C30—C31—C34A	102.0 (5)	C3S—C2S—H2SB	109.2
C31—C32—H32A	109.5	C1S—C2S—H2SB	109.2
C31—C32—H32B	109.5	H2SA—C2S—H2SB	107.9
H32A—C32—H32B	109.5	C2S—C3S—C4S	120.5 (8)
C31—C32—H32C	109.5	C2S—C3S—H3SA	107.2
H32A—C32—H32C	109.5	C4S—C3S—H3SA	107.2
H32B—C32—H32C	109.5	C2S—C3S—H3SB	107.2
C31—C33—H33A	109.5	C4S—C3S—H3SB	107.2
C31—C33—H33B	109.5	H3SA—C3S—H3SB	106.8
H33A—C33—H33B	109.5	C3S—C4S—C5S	125.0 (7)
C31—C33—H33C	109.5	C3S—C4S—H4S1	106.1
H33A—C33—H33C	109.5	C5S—C4S—H4S1	106.1
H33B—C33—H33C	109.5	C3S—C4S—H4S2	106.1
C31—C34—H34A	109.5	C5S—C4S—H4S2	106.1
C31—C34—H34B	109.5	H4S1—C4S—H4S2	106.3
H34A—C34—H34B	109.5	C6S—C5S—C4S	120.5 (8)
C31—C34—H34C	109.5	C6S—C5S—H5S1	107.2
H34A—C34—H34C	109.5	C4S—C5S—H5S1	107.2
H34B—C34—H34C	109.5	C6S—C5S—H5S2	107.2
C31—C32A—H32D	109.5	C4S—C5S—H5S2	107.2
C31—C32A—H32E	109.5	H5S1—C5S—H5S2	106.8
H32D—C32A—H32E	109.5	C5S—C6S—H6SA	109.5
C31—C32A—H32F	109.5	C5S—C6S—H6SB	109.5
H32D—C32A—H32F	109.5	H6SA—C6S—H6SB	109.5
H32E—C32A—H32F	109.5	C5S—C6S—H6SC	109.5
C31—C33A—H33D	109.5	H6SA—C6S—H6SC	109.5
C31—C33A—H33E	109.5	H6SB—C6S—H6SC	109.5