Synthesis and crystal structure of an M4L6 tetra­hedral cage with outward-facing pockets from a substituted pyrazol­yl–pyridine ligand

Al Rasbi, N.K.; Ward, M.D.

doi:10.1107/S2053229618009683

Synthesis and crystal structure of an M₄L₆ tetrahedral cage with outward-facing pockets from a substituted pyrazolyl–pyridine ligand

The self-assembly of metal–polydentate ligands to give supramolecular tetrahedral complexes is of considerable current interest. A new ligand, 4-benzyl-2-[1-(2-{[3-(4-benzylpyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzyl)-1H-pyrazol-3-yl]pyridine (L), with chelating pyrazolyl–pyridine units substituted on the 4-position of the pyridyl ring with benzyl units, has been synthesized and fully characterized. The self-assembly of L with cobalt(II) gave rise to a tetrahedral cage (hexakis{μ-4-benzyl-2-[1-(2-{[3-(4-benzylpyridin-2-yl)-1H-pyrazol-1-yl]methyl}benzyl)-1H-pyrazol-3-yl]pyridine}perchloratotetracobalt(II) octakis(perchlorate) acetonitrile undecasolvate, [Co₄(ClO₄)(C₃₈H₃₂N₆)₆](ClO₄)₇·11CH₃CN) with approximate T symmetry. The X-ray crystal structure of the cage, i.e. [Co₄L₆ $\subset$ ClO₄](ClO₄)₇, shows that the substituted benzyl groups are oriented away from the centres of their respective ligands towards the Co^II vertices, making small outward-facing pockets from three benzyl rings at the corners of the tetrahedron.

Keywords: supramolecular chemistry; cobalt(II); tetrahedral cage; crystal structure; pocket; encapsulated anion.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618009683/fp3052sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S2053229618009683/fp3052Isup2.hkl Contains datablock I
	Portable Document Format (PDF) file https://doi.org/10.1107/S2053229618009683/fp3052sup3.pdf Hydrogen-bond table and figure of the intermolecular interactions

CCDC reference: 1483894

Computing details top

Data collection: SMART (Bruker, 2008); cell refinement: SMART (Bruker, 2008); data reduction: SAINT (Bruker, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015); molecular graphics: 'ORTEP-3 (Farrugia, 2012); software used to prepare material for publication: SHELXL2016 (Sheldrick, 2015).

Hexakis(µ-4-benzyl-2-{1-[(2-{[3-(4-benzylpyridin-2-yl)-1H-pyrazol-1-yl]methyl}phenyl)methyl]-1H-pyrazol-3-yl}pyridine)perchloratotetracobalt(II) octakis(perchlorate) acetonitrile undecasolvate top

Crystal data top

[Co₄(ClO₄)(C₃₈H₃₂N₆)₆](ClO₄)₇·11C₂H₃N	D_x = 1.314 Mg m⁻³
M_r = 4902.58	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 24602 reflections
a = 31.6505 (18) Å	θ = 4.9–41.0°
b = 33.386 (2) Å	µ = 0.45 mm⁻¹
c = 44.274 (3) Å	T = 150 K
V = 46784 (5) Å³	Block, orange
Z = 8	0.30 × 0.16 × 0.09 mm
F(000) = 20330

Data collection top

Bruker SMART diffractometer	18403 independent reflections
Radiation source: fine-focus sealed tube	10905 reflections with I > 2σ(I)
Detector resolution: 100 pixels mm^-1	R_int = 0.130
w scan	θ_max = 18.9°, θ_min = 1.0°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −28→28
T_min = 0.876, T_max = 0.960	k = −30→30
228789 measured reflections	l = −37→40

Refinement top

Refinement on F²	1888 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.109	H-atom parameters constrained
wR(F²) = 0.347	w = 1/[σ²(F_o²) + (0.1466P)² + 846.0902P] where P = (F_o² + 2F_c²)/3
S = 1.05	(Δ/σ)_max = 0.031
18403 reflections	Δρ_max = 1.49 e Å⁻³
2886 parameters	Δρ_min = −0.74 e Å⁻³

Special details top

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.99918 (6)	0.40389 (6)	0.54306 (5)	0.0406 (6)
Co2	1.13600 (7)	0.27476 (7)	0.69868 (5)	0.0531 (7)
Co3	0.99719 (7)	0.10068 (6)	0.54307 (5)	0.0478 (7)
Co4	0.82962 (7)	0.27624 (7)	0.69038 (5)	0.0460 (7)
Cl1	0.98742 (14)	0.25954 (14)	0.61446 (10)	0.0512 (12)
Cl2	0.29043 (19)	0.15047 (18)	0.06891 (13)	0.0838 (16)
Cl3	0.26539 (16)	0.46981 (17)	0.13134 (12)	0.0757 (15)
Cl4	0.14136 (18)	0.2063 (2)	0.92247 (14)	0.0849 (17)
Cl5	0.9560 (2)	0.1365 (3)	0.7959 (2)	0.078 (2)	0.691 (7)
Cl5B	0.9528 (6)	0.1564 (6)	0.8102 (5)	0.081 (3)*	0.309 (7)
Cl6	0.25672 (16)	0.39579 (17)	0.97085 (13)	0.0721 (15)
Cl7	0.9692 (5)	0.5811 (5)	0.1835 (3)	0.141 (4)	0.691 (7)
Cl7B	0.9555 (11)	0.5612 (11)	0.1775 (8)	0.141 (4)*	0.309 (7)
Cl8	0.15357 (19)	0.00378 (18)	0.77907 (13)	0.0890 (17)
O1	0.9940 (4)	0.2946 (4)	0.6320 (3)	0.066 (3)
O2	0.9478 (3)	0.2631 (3)	0.5988 (2)	0.060 (3)
O3	0.9871 (3)	0.2251 (3)	0.6334 (2)	0.057 (3)
O4	1.0209 (3)	0.2565 (3)	0.5929 (3)	0.065 (3)
O5	0.2925 (6)	0.1763 (6)	0.0934 (5)	0.147 (6)*
O6	0.2578 (8)	0.1664 (8)	0.0519 (6)	0.228 (12)
O7	0.2789 (6)	0.1117 (5)	0.0785 (4)	0.142 (7)
O8	0.3268 (7)	0.1494 (6)	0.0518 (5)	0.163 (7)*
O9	0.2522 (7)	0.4823 (6)	0.1025 (4)	0.170 (9)
O10	0.2985 (9)	0.4921 (8)	0.1393 (6)	0.214 (10)*
O11	0.2348 (10)	0.4684 (9)	0.1514 (7)	0.253 (13)*
O12	0.2824 (7)	0.4300 (7)	0.1313 (5)	0.167 (7)*
O13	0.1178 (5)	0.2290 (5)	0.9433 (4)	0.129 (6)
O14	0.1425 (6)	0.1658 (6)	0.9347 (5)	0.158 (8)
O15	0.1841 (4)	0.2166 (4)	0.9198 (3)	0.104 (5)
O16	0.1208 (7)	0.2013 (8)	0.8946 (5)	0.201 (10)
O17	0.9822 (5)	0.1631 (5)	0.7799 (4)	0.115 (5)*
O18	0.9130 (6)	0.1470 (5)	0.7966 (4)	0.129 (6)*
O19	0.9716 (9)	0.1129 (9)	0.8165 (7)	0.239 (9)*
O20	0.9496 (9)	0.1042 (9)	0.7747 (7)	0.243 (9)*
O21	0.2869 (4)	0.4079 (4)	0.9923 (3)	0.093 (4)
O22	0.2686 (4)	0.3589 (4)	0.9578 (4)	0.107 (5)
O23	0.2548 (5)	0.4257 (5)	0.9476 (3)	0.109 (5)
O24	0.2169 (4)	0.3925 (4)	0.9851 (3)	0.097 (5)
O25	0.9813 (15)	0.6136 (16)	0.1720 (12)	0.39 (2)*
O26	0.9750 (15)	0.5412 (13)	0.1663 (10)	0.33 (2)*
O27	0.9845 (15)	0.5772 (15)	0.2117 (12)	0.39 (2)*
O28	0.9230 (9)	0.5801 (8)	0.1855 (6)	0.215 (10)*
O29	0.1626 (7)	0.0427 (8)	0.7715 (5)	0.192 (9)*
O30	0.1628 (6)	−0.0095 (5)	0.8096 (5)	0.144 (6)*
O31	0.1095 (8)	0.0047 (7)	0.7764 (5)	0.190 (9)*
O32	0.1583 (7)	−0.0289 (7)	0.7593 (5)	0.189 (9)*
N21	0.9465 (4)	0.4433 (4)	0.5422 (3)	0.042 (3)
N31	0.9470 (4)	0.3636 (4)	0.5370 (3)	0.037 (3)
N32	0.9384 (4)	0.3247 (4)	0.5315 (3)	0.044 (3)
N51	1.0414 (4)	0.1480 (4)	0.5333 (3)	0.050 (4)
N52	1.0435 (5)	0.1889 (4)	0.5295 (3)	0.061 (4)
N61	1.0558 (4)	0.0704 (4)	0.5412 (3)	0.044 (3)
N532	0.9860 (6)	0.0477 (5)	0.2128 (4)	0.097 (6)*
N91	1.1838 (4)	0.3181 (4)	0.6900 (3)	0.053 (4)
N101	1.1348 (4)	0.2500 (4)	0.6245 (3)	0.052 (4)
N102	1.1464 (4)	0.2711 (4)	0.6490 (3)	0.052 (4)
C111	1.1219 (5)	0.1767 (5)	0.6237 (4)	0.059 (2)
N121	1.0238 (5)	0.1157 (5)	0.6148 (3)	0.067 (4)
N122	1.0030 (4)	0.0980 (4)	0.5917 (3)	0.057 (4)
N131	0.9605 (4)	0.0504 (4)	0.5546 (3)	0.051 (4)
N161	0.9834 (4)	0.0964 (4)	0.4963 (3)	0.050 (4)
N171	0.9410 (4)	0.1357 (4)	0.5384 (3)	0.059 (4)
N172	0.9152 (5)	0.1596 (5)	0.5549 (4)	0.071 (4)
N191	0.8926 (4)	0.2020 (4)	0.6749 (3)	0.052 (4)
N192	0.8723 (4)	0.2281 (4)	0.6930 (3)	0.042 (3)
N211	0.8383 (4)	0.2683 (4)	0.7379 (3)	0.049 (4)
N241	0.7791 (4)	0.2341 (4)	0.6840 (3)	0.047 (4)
N251	0.8324 (4)	0.2965 (4)	0.6167 (3)	0.049 (4)
N252	0.8183 (4)	0.2786 (4)	0.6420 (3)	0.045 (3)
C261	0.8611 (5)	0.3662 (5)	0.6182 (3)	0.049 (2)
N271	0.9980 (4)	0.4130 (4)	0.5908 (3)	0.041 (3)
N272	0.9749 (4)	0.4029 (4)	0.6160 (3)	0.042 (3)
N281	1.0449 (4)	0.4484 (3)	0.5497 (3)	0.040 (3)
N311	1.0092 (4)	0.4001 (4)	0.4958 (3)	0.044 (3)
N321	1.0505 (4)	0.3625 (4)	0.5396 (3)	0.044 (3)
N322	1.0757 (4)	0.3400 (4)	0.5567 (3)	0.045 (3)
C331	1.1030 (5)	0.3686 (5)	0.6054 (4)	0.048 (2)
N341	1.0930 (4)	0.3233 (4)	0.7034 (3)	0.048 (4)
N342	1.0706 (4)	0.3499 (4)	0.6862 (3)	0.053 (4)
N351	1.1322 (4)	0.2842 (4)	0.7467 (3)	0.056 (4)
N381	1.1781 (4)	0.2265 (4)	0.7017 (3)	0.054 (4)
N391	1.0932 (4)	0.2262 (4)	0.7020 (3)	0.051 (4)
N392	1.0515 (4)	0.2162 (4)	0.7027 (3)	0.053 (4)
N411	0.8757 (4)	0.3252 (4)	0.6947 (3)	0.038 (3)
N412	0.9181 (4)	0.3324 (4)	0.6976 (3)	0.049 (4)
N421	0.7911 (4)	0.3274 (4)	0.6954 (3)	0.048 (4)
N514	0.8165 (8)	0.2456 (8)	0.0183 (6)	0.149 (10)
N517	0.176 (2)	0.242 (2)	0.0259 (16)	0.20 (3)	0.691 (7)
N17B	0.1697 (19)	0.2463 (18)	0.0186 (13)	0.012 (11)*	0.309 (7)
N523	0.4172 (6)	0.4875 (5)	0.1677 (4)	0.087 (5)
N526	0.6232 (9)	0.3322 (9)	0.2223 (6)	0.172 (10)*
N529	0.2098 (6)	0.3362 (7)	0.0520 (5)	0.114 (7)
N540	0.7937 (7)	0.3253 (6)	0.0730 (6)	0.120 (7)
C11	0.8217 (5)	0.5352 (6)	0.5255 (4)	0.067 (3)
C12	0.8339 (5)	0.5748 (6)	0.5224 (5)	0.073 (3)
H12	0.849793	0.587671	0.537834	0.088*
C13	0.8221 (6)	0.5959 (6)	0.4954 (5)	0.078 (3)
H13	0.829592	0.623293	0.493015	0.094*
C14	0.8008 (6)	0.5772 (6)	0.4739 (5)	0.078 (3)
H14	0.793426	0.591309	0.455998	0.094*
C15	0.7891 (5)	0.5382 (6)	0.4769 (5)	0.077 (3)
H15	0.773512	0.525608	0.461223	0.092*
C16	0.7996 (5)	0.5168 (6)	0.5020 (4)	0.071 (3)
H16	0.791787	0.489441	0.503559	0.085*
C17	0.8319 (5)	0.5116 (5)	0.5536 (4)	0.062 (2)
H17A	0.808283	0.493118	0.558219	0.075*
H17B	0.835127	0.530170	0.570904	0.075*
C22	0.9470 (5)	0.4821 (5)	0.5486 (3)	0.049 (3)
H22	0.973685	0.494771	0.550929	0.058*
C23	0.9113 (5)	0.5054 (5)	0.5522 (3)	0.050 (3)
H23	0.913627	0.533199	0.556340	0.060*
C24	0.8723 (5)	0.4877 (5)	0.5496 (4)	0.052 (2)
C25	0.8704 (5)	0.4469 (5)	0.5430 (3)	0.048 (2)
H25	0.843994	0.433652	0.540726	0.058*
C26	0.9083 (5)	0.4263 (5)	0.5399 (3)	0.044 (2)
C33	0.8969 (5)	0.3191 (5)	0.5264 (3)	0.051 (3)
H33	0.883883	0.294079	0.522263	0.061*
C34	0.8764 (5)	0.3551 (5)	0.5283 (3)	0.049 (3)
H34	0.847154	0.360401	0.525539	0.059*
C35	0.9090 (5)	0.3824 (5)	0.5352 (3)	0.044 (2)
C36	0.9699 (5)	0.2934 (5)	0.5326 (4)	0.055 (3)
H36A	0.959075	0.271482	0.545537	0.066*
H36B	0.995526	0.304281	0.542478	0.066*
C41	0.9825 (5)	0.2758 (5)	0.5023 (4)	0.057 (2)
C42	0.9773 (5)	0.2975 (5)	0.4755 (4)	0.062 (3)
H42	0.965280	0.323592	0.475950	0.074*
C43	0.9896 (5)	0.2810 (5)	0.4484 (4)	0.065 (3)
H43	0.986580	0.295866	0.430258	0.078*
C44	1.0060 (5)	0.2435 (5)	0.4475 (4)	0.065 (3)
H44	1.014030	0.232140	0.428708	0.079*
C45	1.0111 (5)	0.2220 (5)	0.4733 (4)	0.063 (3)
H45	1.022385	0.195616	0.472354	0.075*
C46	1.0001 (5)	0.2382 (5)	0.5012 (4)	0.059 (2)
C47	1.0043 (5)	0.2133 (5)	0.5288 (4)	0.062 (3)
H47A	0.979644	0.195247	0.530251	0.074*
H47B	1.003954	0.231140	0.546672	0.074*
C53	1.0822 (6)	0.2010 (6)	0.5266 (4)	0.069 (4)
H53	1.091039	0.227842	0.523482	0.083*
C54	1.1083 (6)	0.1681 (5)	0.5290 (4)	0.067 (3)
H54	1.138331	0.167844	0.528239	0.081*
C55	1.0821 (5)	0.1361 (5)	0.5326 (4)	0.059 (3)
C62	1.0905 (5)	0.0932 (5)	0.5360 (4)	0.054 (3)
C63	1.1310 (5)	0.0780 (5)	0.5346 (4)	0.055 (3)
H63	1.154283	0.095319	0.531071	0.066*
C64	1.1374 (5)	0.0377 (5)	0.5383 (4)	0.057 (2)
C65	1.1020 (5)	0.0143 (5)	0.5445 (4)	0.053 (3)
H65	1.104997	−0.013541	0.548154	0.064*
C66	1.0627 (5)	0.0317 (5)	0.5452 (4)	0.052 (3)
H66	1.039056	0.014856	0.548814	0.062*
C67	1.1819 (5)	0.0193 (5)	0.5366 (4)	0.062 (2)
H67A	1.202888	0.040776	0.533065	0.075*
H67B	1.188739	0.006320	0.556127	0.075*
C71	1.1848 (5)	−0.0111 (6)	0.5117 (4)	0.065 (2)
C72	1.1775 (5)	−0.0511 (5)	0.5178 (5)	0.070 (3)
H72	1.170165	−0.059601	0.537640	0.084*
C73	1.1811 (5)	−0.0791 (6)	0.4943 (5)	0.074 (3)
H73	1.177004	−0.106724	0.498416	0.089*
C74	1.1902 (5)	−0.0675 (6)	0.4658 (5)	0.075 (3)
H74	1.191845	−0.086728	0.450078	0.090*
C75	1.1973 (5)	−0.0272 (6)	0.4597 (5)	0.072 (3)
H75	1.204032	−0.018841	0.439746	0.087*
C76	1.1944 (5)	0.0002 (6)	0.4825 (4)	0.068 (3)
H76	1.199106	0.027705	0.478100	0.081*
C81	1.3205 (6)	0.3959 (6)	0.6776 (4)	0.074 (3)
C82	1.3335 (6)	0.4077 (6)	0.7056 (4)	0.078 (3)
H82	1.314537	0.421454	0.718570	0.094*
C83	1.3744 (6)	0.3996 (6)	0.7153 (5)	0.083 (3)
H83	1.383083	0.407173	0.735049	0.099*
C84	1.4031 (7)	0.3799 (6)	0.6958 (5)	0.084 (3)
H84	1.431577	0.375279	0.701680	0.101*
C85	1.3892 (6)	0.3683 (6)	0.6692 (5)	0.081 (3)
H85	1.407958	0.354661	0.655954	0.097*
C86	1.3486 (6)	0.3754 (6)	0.6599 (4)	0.076 (3)
H86	1.339672	0.365767	0.640745	0.091*
C87	1.2768 (5)	0.4056 (6)	0.6661 (4)	0.072 (3)
H87A	1.268070	0.432007	0.674137	0.087*
H87B	1.277640	0.407526	0.643836	0.087*
C92	1.2004 (5)	0.3421 (5)	0.7107 (4)	0.063 (3)
H92	1.191032	0.339649	0.731026	0.076*
C93	1.2312 (5)	0.3711 (5)	0.7039 (4)	0.064 (3)
H93	1.242432	0.387822	0.719363	0.077*
C94	1.2446 (6)	0.3747 (6)	0.6751 (4)	0.066 (2)
C95	1.2282 (5)	0.3493 (5)	0.6533 (4)	0.060 (3)
H95	1.238021	0.350664	0.633023	0.072*
C96	1.1976 (5)	0.3222 (5)	0.6613 (4)	0.057 (3)
C103	1.1775 (5)	0.2948 (5)	0.6397 (4)	0.057 (3)
C104	1.1856 (5)	0.2895 (5)	0.6092 (4)	0.060 (3)
H104	1.205270	0.303576	0.596952	0.072*
C105	1.1586 (5)	0.2592 (5)	0.6005 (4)	0.060 (3)
H105	1.157241	0.247062	0.581098	0.072*
C106	1.1037 (5)	0.2180 (5)	0.6259 (4)	0.057 (3)
H10A	1.083189	0.221777	0.609291	0.069*
H10B	1.088075	0.220329	0.645191	0.069*
C112	1.1649 (5)	0.1693 (5)	0.6287 (4)	0.061 (3)
H112	1.183043	0.191023	0.633696	0.074*
C113	1.1813 (6)	0.1320 (5)	0.6265 (4)	0.065 (3)
H113	1.210176	0.127593	0.631234	0.078*
C114	1.1564 (6)	0.1002 (6)	0.6175 (4)	0.067 (3)
H114	1.168466	0.074499	0.614473	0.080*
C115	1.1126 (6)	0.1065 (5)	0.6129 (4)	0.064 (3)
H115	1.094821	0.084732	0.607542	0.077*
C116	1.0959 (5)	0.1442 (5)	0.6163 (4)	0.060 (2)
C117	1.0489 (5)	0.1513 (5)	0.6109 (4)	0.061 (3)
H11A	1.038769	0.172177	0.624969	0.073*
H11B	1.044936	0.161390	0.590048	0.073*
C123	0.9841 (6)	0.0659 (6)	0.6039 (4)	0.073 (3)
C124	0.9908 (6)	0.0631 (6)	0.6350 (4)	0.078 (3)
H124	0.980213	0.044017	0.649036	0.093*
C125	1.0169 (6)	0.0953 (6)	0.6400 (5)	0.080 (4)
H125	1.028545	0.102051	0.659085	0.096*
C132	0.9580 (6)	0.0404 (6)	0.5842 (5)	0.071 (3)
C133	0.9335 (6)	0.0102 (6)	0.5950 (4)	0.074 (3)
H133	0.933674	0.004585	0.616040	0.089*
C134	0.9087 (6)	−0.0122 (6)	0.5763 (5)	0.075 (3)
C135	0.9096 (6)	−0.0029 (6)	0.5455 (4)	0.072 (3)
H135	0.892560	−0.017463	0.531654	0.086*
C136	0.9356 (6)	0.0279 (5)	0.5353 (4)	0.068 (4)
H136	0.936320	0.033742	0.514305	0.082*
C137	0.8784 (6)	−0.0445 (5)	0.5878 (5)	0.082 (3)
H13A	0.875470	−0.042044	0.610004	0.098*
H13B	0.850122	−0.040307	0.578735	0.098*
C141	0.8932 (5)	−0.0850 (4)	0.5804 (4)	0.090 (4)*
C142	0.8721 (4)	−0.0990 (5)	0.5550 (4)	0.117 (5)*
H142	0.852593	−0.082190	0.544723	0.140*
C143	0.8795 (5)	−0.1376 (5)	0.5446 (3)	0.139 (5)*
H143	0.865088	−0.147246	0.527203	0.166*
C144	0.9081 (6)	−0.1622 (4)	0.5596 (4)	0.135 (6)*
H144	0.913161	−0.188658	0.552445	0.162*
C145	0.9292 (5)	−0.1482 (5)	0.5850 (4)	0.132 (5)*
H145	0.948739	−0.165015	0.595207	0.159*
C146	0.9218 (5)	−0.1096 (5)	0.5954 (3)	0.120 (5)*
H146	0.936244	−0.099959	0.612727	0.143*
C151	0.9202 (7)	0.0648 (7)	0.3934 (5)	0.088 (3)
C152	0.8772 (7)	0.0690 (7)	0.4007 (4)	0.091 (3)
H152	0.868438	0.092565	0.411055	0.110*
C153	0.8470 (8)	0.0404 (7)	0.3935 (5)	0.096 (3)
H153	0.818518	0.043802	0.399771	0.116*
C154	0.8584 (8)	0.0080 (7)	0.3778 (5)	0.098 (3)
H154	0.837744	−0.010923	0.371695	0.118*
C155	0.9004 (7)	0.0022 (7)	0.3705 (5)	0.098 (3)
H155	0.908312	−0.021558	0.360146	0.117*
C156	0.9322 (7)	0.0309 (7)	0.3779 (4)	0.093 (3)
H156	0.960877	0.026791	0.372243	0.112*
C157	0.9491 (7)	0.0973 (6)	0.4019 (4)	0.083 (3)
H15A	0.935830	0.123226	0.396583	0.100*
H15B	0.975310	0.094792	0.389806	0.100*
C162	0.9489 (6)	0.1170 (6)	0.4865 (4)	0.068 (3)
C163	0.9377 (6)	0.1183 (6)	0.4561 (4)	0.073 (3)
H163	0.913748	0.133297	0.449877	0.088*
C164	0.9609 (6)	0.0981 (6)	0.4352 (4)	0.076 (3)
C165	0.9953 (6)	0.0751 (6)	0.4453 (4)	0.068 (3)
H165	1.011497	0.059268	0.431780	0.082*
C166	1.0043 (6)	0.0765 (5)	0.4750 (4)	0.064 (3)
H166	1.028133	0.061499	0.481438	0.076*
C173	0.8870 (6)	0.1776 (6)	0.5370 (5)	0.079 (4)
H173	0.866283	0.196221	0.543627	0.095*
C174	0.8921 (6)	0.1652 (6)	0.5079 (5)	0.076 (3)
H174	0.876279	0.172754	0.490562	0.091*
C175	0.9271 (6)	0.1384 (6)	0.5097 (5)	0.069 (3)
C176	0.9217 (5)	0.1648 (6)	0.5864 (4)	0.069 (3)
H17C	0.920985	0.193737	0.591206	0.083*
H17D	0.950158	0.154621	0.591764	0.083*
C181	0.8882 (5)	0.1428 (5)	0.6060 (4)	0.064 (3)
C182	0.8734 (5)	0.1053 (5)	0.5972 (4)	0.069 (3)
H182	0.885110	0.093395	0.579596	0.083*
C183	0.8436 (5)	0.0852 (6)	0.6123 (4)	0.071 (3)
H183	0.834951	0.059266	0.605945	0.085*
C184	0.8262 (6)	0.1027 (5)	0.6367 (4)	0.069 (3)
H184	0.803975	0.089491	0.647122	0.083*
C185	0.8402 (5)	0.1402 (5)	0.6472 (4)	0.065 (3)
H185	0.828394	0.151934	0.664778	0.078*
C186	0.8721 (5)	0.1597 (5)	0.6310 (4)	0.061 (3)
C187	0.8842 (5)	0.2010 (5)	0.6419 (4)	0.061 (3)
H18A	0.909826	0.209933	0.630997	0.073*
H18B	0.861139	0.219945	0.637164	0.073*
C193	0.8859 (5)	0.2190 (5)	0.7212 (4)	0.052 (3)
C194	0.9163 (5)	0.1884 (5)	0.7197 (4)	0.057 (3)
H194	0.931428	0.176833	0.736013	0.068*
C195	0.9196 (5)	0.1787 (5)	0.6897 (4)	0.056 (3)
H195	0.937710	0.159039	0.681117	0.068*
C212	0.8674 (5)	0.2413 (5)	0.7457 (4)	0.053 (3)
C213	0.8801 (5)	0.2351 (5)	0.7758 (4)	0.058 (3)
H213	0.900197	0.215127	0.780859	0.069*
C214	0.8618 (6)	0.2596 (6)	0.7980 (4)	0.062 (2)
C215	0.8333 (5)	0.2872 (5)	0.7898 (4)	0.062 (3)
H215	0.821189	0.304271	0.804685	0.074*
C216	0.8212 (5)	0.2910 (5)	0.7598 (4)	0.061 (3)
H216	0.800213	0.310142	0.754545	0.073*
C217	0.8763 (5)	0.2538 (6)	0.8302 (4)	0.068 (3)
H21A	0.903474	0.239149	0.830338	0.082*
H21B	0.880927	0.280260	0.839746	0.082*
C221	0.8440 (6)	0.2306 (6)	0.8483 (4)	0.069 (3)
C222	0.8445 (6)	0.1905 (6)	0.8491 (4)	0.070 (3)
H222	0.865899	0.176574	0.838361	0.084*
C223	0.8144 (6)	0.1685 (6)	0.8653 (4)	0.074 (3)
H223	0.815735	0.140128	0.866454	0.089*
C224	0.7822 (6)	0.1903 (6)	0.8798 (4)	0.078 (3)
H224	0.760051	0.176558	0.889920	0.093*
C225	0.7825 (6)	0.2307 (6)	0.8793 (4)	0.078 (3)
H225	0.761755	0.245072	0.890359	0.094*
C226	0.8117 (6)	0.2507 (6)	0.8636 (4)	0.074 (3)
H226	0.810440	0.279105	0.862874	0.088*
C231	0.7034 (5)	0.1104 (6)	0.6446 (4)	0.068 (2)
C232	0.7114 (5)	0.0750 (6)	0.6613 (4)	0.070 (3)
H232	0.704895	0.073958	0.682213	0.084*
C233	0.7288 (6)	0.0417 (6)	0.6469 (4)	0.074 (3)
H233	0.735340	0.018552	0.658415	0.088*
C234	0.7364 (5)	0.0417 (6)	0.6171 (4)	0.073 (3)
H234	0.746995	0.017998	0.607978	0.087*
C235	0.7292 (5)	0.0755 (6)	0.5991 (4)	0.071 (3)
H235	0.735288	0.075476	0.578054	0.085*
C236	0.7127 (5)	0.1093 (6)	0.6135 (4)	0.069 (3)
H236	0.707526	0.132607	0.601793	0.082*
C237	0.6848 (5)	0.1466 (5)	0.6602 (4)	0.069 (3)
H23A	0.663649	0.159161	0.646676	0.083*
H23B	0.669895	0.137846	0.678731	0.083*
C242	0.7640 (5)	0.2303 (5)	0.6552 (4)	0.057 (3)
C243	0.7330 (5)	0.2035 (5)	0.6472 (4)	0.060 (3)
H243	0.722385	0.203093	0.627136	0.072*
C244	0.7176 (5)	0.1774 (5)	0.6686 (4)	0.062 (2)
C245	0.7334 (5)	0.1808 (5)	0.6973 (4)	0.059 (3)
H245	0.723452	0.163122	0.712569	0.071*
C246	0.7629 (5)	0.2088 (5)	0.7044 (4)	0.059 (3)
H246	0.772445	0.210531	0.724714	0.071*
C253	0.7847 (5)	0.2563 (5)	0.6329 (4)	0.057 (3)
C254	0.7773 (5)	0.2617 (5)	0.6029 (4)	0.063 (3)
H254	0.755207	0.250185	0.591301	0.075*
C255	0.8079 (5)	0.2868 (5)	0.5931 (4)	0.064 (4)
H255	0.811461	0.296037	0.572941	0.076*
C256	0.8692 (5)	0.3215 (5)	0.6168 (4)	0.050 (3)
H25A	0.885770	0.315736	0.598376	0.060*
H25B	0.886837	0.313917	0.634385	0.060*
C262	0.8209 (5)	0.3818 (5)	0.6203 (3)	0.052 (2)
H262	0.797077	0.364535	0.620523	0.063*
C263	0.8155 (5)	0.4232 (5)	0.6222 (3)	0.054 (3)
H263	0.787911	0.434143	0.623952	0.065*
C264	0.8494 (5)	0.4477 (5)	0.6215 (3)	0.055 (3)
H264	0.845236	0.475835	0.622930	0.066*
C265	0.8896 (5)	0.4331 (5)	0.6187 (3)	0.051 (2)
H265	0.912788	0.451091	0.617930	0.062*
C266	0.8967 (5)	0.3924 (5)	0.6171 (3)	0.048 (2)
C267	0.9403 (5)	0.3740 (5)	0.6144 (3)	0.049 (3)
H26A	0.943968	0.354045	0.630741	0.059*
H26B	0.942238	0.359522	0.594907	0.059*
C273	0.9871 (5)	0.4231 (5)	0.6398 (4)	0.052 (3)
H273	0.975716	0.420391	0.659586	0.062*
C274	1.0192 (5)	0.4489 (5)	0.6316 (4)	0.051 (3)
H274	1.034296	0.467321	0.643887	0.062*
C275	1.0241 (5)	0.4414 (5)	0.6013 (4)	0.048 (3)
C282	1.0515 (5)	0.4605 (5)	0.5786 (4)	0.048 (3)
C283	1.0831 (5)	0.4878 (5)	0.5870 (4)	0.053 (3)
H283	1.087706	0.494149	0.607635	0.064*
C284	1.1074 (5)	0.5054 (5)	0.5646 (4)	0.058 (2)
C285	1.1004 (5)	0.4938 (5)	0.5352 (4)	0.057 (3)
H285	1.117013	0.504805	0.519396	0.069*
C286	1.0693 (5)	0.4660 (5)	0.5287 (4)	0.057 (3)
H286	1.064840	0.458923	0.508134	0.068*
C287	1.1416 (5)	0.5353 (5)	0.5713 (4)	0.065 (2)
H28A	1.156973	0.526825	0.589707	0.078*
H28B	1.162000	0.535504	0.554350	0.078*
C291	1.1250 (5)	0.5766 (5)	0.5759 (4)	0.066 (2)
C292	1.1067 (5)	0.5874 (6)	0.6025 (4)	0.070 (3)
H292	1.104604	0.568368	0.618393	0.083*
C293	1.0915 (6)	0.6252 (6)	0.6065 (5)	0.075 (3)
H293	1.079154	0.631903	0.625440	0.090*
C294	1.0931 (6)	0.6529 (6)	0.5851 (5)	0.076 (3)
H294	1.081969	0.678911	0.588495	0.092*
C295	1.1115 (6)	0.6430 (6)	0.5579 (5)	0.076 (3)
H295	1.113514	0.662780	0.542523	0.091*
C296	1.1268 (6)	0.6052 (5)	0.5525 (4)	0.070 (3)
H296	1.138472	0.598476	0.533358	0.084*
C301	1.0473 (6)	0.4092 (5)	0.3835 (4)	0.064 (2)
C302	1.0902 (6)	0.4170 (5)	0.3824 (4)	0.068 (3)
H302	1.109138	0.400587	0.393519	0.081*
C303	1.1060 (6)	0.4484 (5)	0.3652 (4)	0.071 (3)
H303	1.135392	0.453961	0.364960	0.086*
C304	1.0781 (6)	0.4714 (6)	0.3484 (4)	0.075 (3)
H304	1.088734	0.491985	0.335756	0.089*
C305	1.0363 (6)	0.4648 (6)	0.3499 (4)	0.074 (3)
H305	1.017428	0.481783	0.339272	0.089*
C306	1.0210 (6)	0.4339 (5)	0.3667 (4)	0.069 (3)
H306	0.991428	0.429159	0.366944	0.083*
C307	1.0300 (5)	0.3754 (5)	0.4011 (4)	0.060 (2)
H30A	1.049426	0.352242	0.399290	0.072*
H30B	1.002535	0.367413	0.392238	0.072*
C312	1.0396 (5)	0.3744 (5)	0.4867 (4)	0.053 (3)
C313	1.0479 (5)	0.3672 (5)	0.4564 (4)	0.055 (3)
H313	1.070389	0.349883	0.450897	0.066*
C314	1.0237 (5)	0.3849 (5)	0.4344 (4)	0.057 (2)
C315	0.9926 (5)	0.4110 (5)	0.4435 (4)	0.054 (3)
H315	0.975417	0.424288	0.429007	0.065*
C316	0.9867 (5)	0.4177 (5)	0.4742 (4)	0.052 (3)
H316	0.965304	0.436035	0.480178	0.063*
C323	1.1036 (5)	0.3184 (5)	0.5395 (4)	0.052 (3)
H323	1.124777	0.300585	0.546573	0.062*
C324	1.0948 (5)	0.3274 (5)	0.5105 (4)	0.052 (3)
H324	1.108256	0.316885	0.493067	0.062*
C325	1.0624 (5)	0.3552 (5)	0.5114 (4)	0.052 (3)
C326	1.0736 (5)	0.3404 (5)	0.5895 (4)	0.047 (3)
H32A	1.079465	0.312935	0.596800	0.057*
H32B	1.044317	0.347116	0.595403	0.057*
C332	1.1313 (5)	0.3922 (5)	0.5893 (4)	0.052 (3)
H332	1.132409	0.390577	0.567936	0.062*
C333	1.1580 (5)	0.4183 (5)	0.6048 (4)	0.056 (3)
H333	1.177703	0.433987	0.593813	0.067*
C334	1.1563 (5)	0.4215 (5)	0.6347 (4)	0.058 (3)
H334	1.174282	0.439983	0.644797	0.069*
C335	1.1280 (5)	0.3978 (5)	0.6517 (4)	0.054 (3)
H335	1.127314	0.399641	0.673104	0.065*
C336	1.1012 (5)	0.3717 (5)	0.6367 (4)	0.050 (2)
C337	1.0703 (5)	0.3452 (5)	0.6534 (4)	0.051 (3)
H33A	1.041443	0.351116	0.645880	0.061*
H33B	1.076588	0.316953	0.648429	0.061*
C343	1.0507 (5)	0.3776 (6)	0.7034 (4)	0.061 (3)
H343	1.033967	0.399347	0.696393	0.073*
C344	1.0598 (5)	0.3681 (5)	0.7330 (4)	0.060 (3)
H344	1.050060	0.381524	0.750598	0.072*
C345	1.0855 (5)	0.3352 (5)	0.7318 (4)	0.057 (3)
C352	1.1062 (5)	0.3132 (6)	0.7566 (4)	0.059 (3)
C353	1.0994 (5)	0.3206 (6)	0.7870 (4)	0.063 (3)
H353	1.081013	0.341690	0.793041	0.076*
C354	1.1191 (6)	0.2975 (6)	0.8085 (4)	0.069 (2)
C355	1.1455 (5)	0.2672 (6)	0.7983 (4)	0.069 (3)
H355	1.159692	0.250569	0.812435	0.082*
C356	1.1513 (6)	0.2609 (6)	0.7679 (4)	0.068 (3)
H356	1.169267	0.239714	0.761449	0.081*
C357	1.1110 (6)	0.3043 (6)	0.8416 (4)	0.072 (3)
H35A	1.108844	0.278001	0.851852	0.087*
H35B	1.083556	0.318150	0.844051	0.087*
C361	1.1456 (8)	0.3293 (9)	0.8573 (6)	0.066 (3)	0.691 (7)
C362	1.1476 (8)	0.3682 (8)	0.8519 (6)	0.065 (3)	0.691 (7)
H362	1.128443	0.380292	0.838209	0.078*	0.691 (7)
C363	1.1801 (8)	0.3930 (9)	0.8676 (6)	0.065 (4)	0.691 (7)
H363	1.182816	0.420606	0.862800	0.079*	0.691 (7)
C364	1.2028 (8)	0.3783 (9)	0.8860 (6)	0.063 (4)	0.691 (7)
H364	1.221557	0.395367	0.896783	0.075*	0.691 (7)
C365	1.2033 (8)	0.3410 (9)	0.8921 (6)	0.064 (4)	0.691 (7)
H365	1.221863	0.331673	0.907458	0.077*	0.691 (7)
C366	1.1762 (7)	0.3117 (9)	0.8764 (5)	0.066 (3)	0.691 (7)
H366	1.179041	0.283578	0.878821	0.079*	0.691 (7)
C31B	1.0647 (10)	0.2846 (11)	0.8490 (9)	0.076 (4)*	0.309 (7)
C32B	1.0300 (13)	0.3084 (8)	0.8560 (9)	0.082 (6)*	0.309 (7)
H32C	1.032234	0.336747	0.854884	0.098*	0.309 (7)
C33B	0.9922 (10)	0.2907 (11)	0.8646 (9)	0.079 (7)*	0.309 (7)
H33C	0.968449	0.306995	0.869404	0.095*	0.309 (7)
C99B	0.9889 (10)	0.2493 (11)	0.8662 (9)	0.074 (7)*	0.309 (7)
H99B	0.963045	0.237187	0.872124	0.089*	0.309 (7)
C35B	1.0236 (12)	0.2255 (8)	0.8592 (9)	0.072 (7)*	0.309 (7)
H35B	1.021426	0.197131	0.860326	0.086*	0.309 (7)
C36B	1.0615 (10)	0.2431 (11)	0.8506 (9)	0.079 (6)*	0.309 (7)
H36C	1.085211	0.226883	0.845806	0.094*	0.309 (7)
C371	1.2751 (7)	0.1093 (6)	0.7279 (5)	0.086 (3)
C372	1.3132 (7)	0.1271 (6)	0.7359 (5)	0.090 (3)
H372	1.325305	0.146687	0.722989	0.107*
C373	1.3339 (7)	0.1169 (7)	0.7623 (5)	0.095 (3)
H373	1.360083	0.128962	0.767486	0.114*
C374	1.3160 (8)	0.0894 (7)	0.7803 (5)	0.100 (3)
H374	1.329339	0.082643	0.798778	0.120*
C375	1.2788 (7)	0.0709 (7)	0.7726 (5)	0.099 (3)
H375	1.267390	0.050689	0.785286	0.119*
C376	1.2586 (7)	0.0814 (6)	0.7471 (5)	0.093 (3)
H376	1.232285	0.069203	0.742395	0.111*
C377	1.2531 (7)	0.1190 (6)	0.6990 (4)	0.085 (3)
H37A	1.234439	0.096444	0.693272	0.102*
H37B	1.274258	0.122527	0.682742	0.102*
C382	1.1599 (6)	0.1899 (6)	0.7040 (4)	0.066 (3)
C383	1.1830 (6)	0.1543 (6)	0.7038 (4)	0.072 (3)
H383	1.169164	0.129057	0.705033	0.086*
C384	1.2271 (7)	0.1566 (6)	0.7017 (4)	0.077 (3)
C385	1.2455 (6)	0.1932 (6)	0.6993 (4)	0.076 (3)
H385	1.275310	0.195205	0.697049	0.091*
C386	1.2212 (6)	0.2276 (6)	0.7000 (4)	0.073 (4)
H386	1.234979	0.252832	0.699302	0.088*
C393	1.0458 (6)	0.1778 (6)	0.7055 (4)	0.069 (4)
H393	1.019087	0.164837	0.706663	0.083*
C394	1.0841 (6)	0.1588 (6)	0.7066 (4)	0.068 (3)
H394	1.089772	0.130955	0.708239	0.082*
C395	1.1129 (6)	0.1904 (6)	0.7046 (4)	0.065 (3)
C396	1.0201 (5)	0.2474 (5)	0.6998 (4)	0.057 (3)
H39A	0.996405	0.236903	0.687495	0.068*
H39B	1.032748	0.270025	0.688581	0.068*
C401	1.0023 (5)	0.2632 (5)	0.7291 (4)	0.059 (2)
C402	1.0195 (5)	0.2524 (6)	0.7567 (4)	0.063 (3)
H402	1.042404	0.233997	0.757952	0.075*
C403	1.0021 (5)	0.2694 (6)	0.7826 (4)	0.065 (3)
H403	1.013371	0.262046	0.801695	0.078*
C404	0.9697 (5)	0.2959 (5)	0.7817 (4)	0.063 (3)
H404	0.959157	0.307506	0.799820	0.075*
C405	0.9524 (5)	0.3058 (5)	0.7544 (4)	0.059 (3)
H405	0.929328	0.323910	0.753701	0.071*
C406	0.9681 (5)	0.2898 (5)	0.7275 (4)	0.057 (2)
C407	0.9492 (5)	0.2998 (5)	0.6975 (4)	0.055 (3)
H40A	0.972388	0.307122	0.683513	0.066*
H40B	0.935536	0.275407	0.689339	0.066*
C413	0.9255 (6)	0.3716 (5)	0.7017 (3)	0.052 (3)
H413	0.952326	0.383857	0.704297	0.063*
C414	0.8881 (5)	0.3903 (5)	0.7015 (3)	0.053 (3)
H414	0.883190	0.418249	0.703668	0.063*
C415	0.8579 (5)	0.3608 (5)	0.6974 (3)	0.050 (3)
C422	0.8114 (6)	0.3635 (5)	0.6967 (3)	0.053 (3)
C423	0.7902 (6)	0.3993 (5)	0.6989 (4)	0.062 (3)
H423	0.805495	0.423686	0.700138	0.074*
C424	0.7466 (6)	0.3995 (6)	0.6992 (4)	0.068 (2)
C425	0.7269 (6)	0.3641 (5)	0.6980 (4)	0.065 (3)
H425	0.696950	0.363240	0.698755	0.078*
C426	0.7492 (6)	0.3288 (6)	0.6959 (4)	0.062 (3)
H426	0.733901	0.304369	0.694654	0.074*
C427	0.7231 (6)	0.4387 (6)	0.7002 (4)	0.080 (3)
H42A	0.743212	0.460796	0.696046	0.096*
H42B	0.701542	0.438888	0.684027	0.096*
C431	0.7022 (7)	0.4462 (6)	0.7295 (5)	0.087 (3)
C432	0.6596 (7)	0.4359 (6)	0.7354 (5)	0.097 (3)
H432	0.642118	0.422800	0.721023	0.116*
C433	0.6445 (8)	0.4473 (6)	0.7660 (5)	0.102 (3)
H433	0.616073	0.442004	0.771663	0.122*
C434	0.6695 (8)	0.4640 (7)	0.7849 (6)	0.103 (4)
H434	0.658347	0.470067	0.804299	0.123*
C435	0.7098 (8)	0.4739 (6)	0.7798 (5)	0.100 (3)
H435	0.726961	0.486642	0.794546	0.120*
C436	0.7240 (7)	0.4645 (6)	0.7524 (5)	0.093 (3)
H436	0.752583	0.471233	0.748223	0.111*
N511	0.9029 (10)	0.2864 (10)	0.9106 (7)	0.234 (15)*
H51A	0.915021	0.269822	0.896797	0.351*
H51B	0.921542	0.305880	0.915915	0.351*
H51C	0.879397	0.297840	0.902422	0.351*
C515	0.8036 (11)	0.2398 (10)	−0.0042 (9)	0.147 (8)
C516	0.7883 (9)	0.2349 (9)	−0.0364 (6)	0.148 (8)
H51D	0.773236	0.259190	−0.042711	0.222*
H51E	0.769238	0.211877	−0.037667	0.222*
H51F	0.812587	0.230593	−0.049792	0.222*
C518	0.1841 (8)	0.2623 (7)	0.0009 (6)	0.100 (6)
C519	0.2019 (7)	0.2837 (6)	−0.0256 (5)	0.101 (5)
H51G	0.231175	0.275179	−0.028823	0.151*
H51H	0.201239	0.312661	−0.021775	0.151*
H51I	0.185068	0.277605	−0.043548	0.151*
C524	0.3936 (7)	0.4663 (7)	0.1771 (5)	0.075 (4)
C525	0.3622 (6)	0.4382 (6)	0.1885 (4)	0.076 (4)
H52D	0.341141	0.432973	0.172801	0.114*
H52E	0.348326	0.449671	0.206292	0.114*
H52F	0.376135	0.413034	0.194124	0.114*
C527	0.6032 (11)	0.3599 (12)	0.2197 (8)	0.164 (9)*
C528	0.5767 (10)	0.3939 (9)	0.2181 (7)	0.165 (9)*
H52G	0.560309	0.392950	0.199306	0.247*
H52H	0.594043	0.418217	0.218331	0.247*
H52I	0.557462	0.394059	0.235384	0.247*
C530	0.2310 (8)	0.3636 (8)	0.0561 (5)	0.085 (5)
C531	0.2585 (6)	0.3945 (6)	0.0635 (4)	0.086 (5)
H53A	0.242684	0.416450	0.072878	0.129*
H53B	0.272349	0.404326	0.045071	0.129*
H53C	0.279976	0.384689	0.077591	0.129*
C533	0.9785 (15)	0.0274 (15)	0.2317 (11)	0.171 (13)*	0.691 (7)
C534	0.9607 (15)	0.0141 (14)	0.2600 (11)	0.172 (13)*	0.691 (7)
C541	0.7711 (9)	0.3304 (8)	0.0535 (8)	0.120 (7)
C542	0.7453 (7)	0.3341 (7)	0.0268 (6)	0.120 (7)
H54A	0.754039	0.314066	0.011891	0.180*
H54B	0.748713	0.360983	0.018245	0.180*
H54C	0.715599	0.329805	0.032152	0.180*
N543	0.1149 (10)	0.4400 (11)	0.1957 (9)	0.266 (17)*
H54D	0.109177	0.430346	0.214489	0.399*
H54E	0.113839	0.419642	0.182081	0.399*
H54F	0.095482	0.458972	0.190725	0.399*
C547	0.8431 (11)	−0.0020 (10)	0.6545 (8)	0.179 (10)*
C548	0.8750 (12)	0.0072 (11)	0.6765 (8)	0.180 (10)*
N546	0.8999 (18)	0.017 (2)	0.6924 (14)	0.47 (4)*
C511	0.8939 (12)	0.2690 (11)	0.9309 (7)	0.195 (11)*
N555	0.9745 (6)	0.1036 (6)	0.7104 (4)	0.098 (6)*
C555	0.971 (3)	0.084 (2)	0.7227 (19)	0.42 (3)*
C556	0.954 (3)	0.055 (2)	0.7432 (17)	0.42 (3)*
C544	0.1467 (11)	0.4534 (11)	0.1955 (9)	0.195 (11)*
C545	0.1720 (11)	0.4893 (10)	0.1957 (9)	0.195 (11)*
C512	0.8907 (12)	0.2530 (11)	0.9610 (7)	0.192 (11)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0365 (13)	0.0520 (14)	0.0334 (14)	−0.0002 (11)	0.0009 (11)	−0.0015 (11)
Co2	0.0423 (14)	0.0677 (17)	0.0494 (16)	−0.0011 (12)	−0.0005 (12)	−0.0022 (13)
Co3	0.0454 (14)	0.0576 (15)	0.0403 (15)	0.0048 (12)	0.0022 (12)	−0.0085 (12)
Co4	0.0479 (14)	0.0593 (15)	0.0309 (14)	−0.0084 (12)	0.0003 (11)	−0.0015 (11)
Cl1	0.050 (3)	0.061 (3)	0.043 (3)	−0.002 (2)	0.006 (3)	−0.003 (3)
Cl2	0.097 (4)	0.091 (4)	0.064 (4)	0.000 (4)	0.008 (3)	−0.014 (3)
Cl3	0.066 (3)	0.097 (4)	0.063 (4)	0.005 (3)	0.009 (3)	−0.006 (3)
Cl4	0.065 (4)	0.119 (5)	0.071 (4)	−0.003 (4)	0.005 (3)	0.016 (4)
Cl5	0.073 (3)	0.083 (3)	0.078 (3)	−0.002 (3)	−0.006 (3)	0.009 (3)
Cl6	0.065 (4)	0.077 (4)	0.074 (4)	−0.008 (3)	0.011 (3)	−0.017 (3)
Cl7	0.137 (5)	0.144 (5)	0.141 (5)	0.005 (3)	−0.002 (3)	0.006 (3)
Cl8	0.099 (4)	0.092 (4)	0.076 (4)	0.017 (3)	0.007 (3)	−0.020 (3)
O1	0.076 (9)	0.073 (9)	0.050 (8)	0.001 (7)	0.002 (7)	−0.009 (7)
O2	0.043 (7)	0.097 (9)	0.041 (7)	0.002 (6)	−0.002 (6)	−0.003 (6)
O3	0.070 (8)	0.053 (7)	0.049 (7)	−0.002 (6)	−0.006 (6)	0.006 (7)
O4	0.048 (7)	0.081 (9)	0.065 (9)	0.005 (6)	0.007 (7)	−0.008 (7)
O6	0.22 (2)	0.22 (3)	0.24 (3)	0.02 (2)	−0.11 (2)	0.08 (2)
O7	0.176 (17)	0.092 (12)	0.159 (17)	−0.039 (12)	0.003 (13)	0.025 (12)
O9	0.24 (2)	0.21 (2)	0.064 (12)	0.096 (17)	−0.040 (13)	0.042 (12)
O13	0.108 (12)	0.122 (13)	0.158 (16)	0.018 (10)	0.053 (12)	0.001 (12)
O14	0.145 (16)	0.132 (16)	0.20 (2)	−0.002 (13)	0.065 (14)	0.032 (15)
O15	0.067 (10)	0.138 (13)	0.109 (12)	−0.046 (9)	0.023 (8)	−0.021 (10)
O16	0.152 (18)	0.32 (3)	0.132 (18)	−0.045 (19)	−0.049 (15)	−0.010 (19)
O21	0.081 (10)	0.128 (12)	0.071 (10)	−0.039 (9)	0.002 (8)	−0.020 (9)
O22	0.086 (10)	0.099 (11)	0.135 (14)	0.003 (9)	0.012 (9)	−0.036 (10)
O23	0.132 (13)	0.114 (12)	0.081 (11)	−0.017 (10)	0.005 (10)	0.010 (10)
O24	0.054 (9)	0.109 (11)	0.128 (13)	−0.011 (8)	0.030 (9)	−0.007 (9)
N21	0.040 (9)	0.049 (9)	0.037 (8)	0.010 (7)	0.003 (7)	−0.001 (7)
N31	0.042 (9)	0.033 (9)	0.037 (8)	−0.002 (7)	0.003 (7)	−0.005 (7)
N32	0.038 (9)	0.056 (10)	0.039 (9)	−0.013 (8)	0.003 (7)	0.002 (7)
N51	0.046 (9)	0.049 (10)	0.057 (10)	0.011 (7)	−0.004 (7)	−0.011 (8)
N52	0.067 (12)	0.043 (10)	0.074 (11)	0.005 (8)	0.006 (9)	0.003 (8)
N61	0.050 (9)	0.049 (9)	0.034 (8)	0.013 (7)	0.000 (7)	−0.008 (7)
N91	0.049 (9)	0.050 (9)	0.061 (11)	−0.006 (7)	−0.009 (8)	−0.004 (8)
N101	0.040 (9)	0.062 (10)	0.055 (11)	0.000 (8)	−0.002 (8)	−0.009 (9)
N102	0.037 (8)	0.061 (9)	0.057 (11)	0.001 (7)	0.008 (8)	0.001 (9)
C111	0.062 (5)	0.069 (5)	0.044 (5)	0.007 (4)	−0.001 (5)	−0.016 (5)
N121	0.078 (11)	0.083 (12)	0.040 (11)	−0.018 (9)	0.007 (9)	0.000 (10)
N122	0.054 (9)	0.074 (11)	0.042 (10)	−0.008 (8)	−0.001 (8)	−0.018 (9)
N131	0.046 (8)	0.059 (9)	0.050 (10)	0.000 (7)	0.008 (8)	−0.012 (8)
N161	0.048 (9)	0.069 (10)	0.034 (9)	0.004 (8)	0.000 (7)	−0.008 (8)
N171	0.051 (9)	0.070 (10)	0.056 (11)	0.016 (8)	0.019 (9)	−0.025 (9)
N172	0.071 (11)	0.090 (12)	0.051 (11)	−0.014 (10)	0.012 (10)	−0.018 (10)
N191	0.050 (9)	0.057 (10)	0.048 (10)	−0.015 (8)	−0.004 (8)	−0.003 (9)
N192	0.039 (8)	0.042 (8)	0.043 (9)	−0.013 (7)	0.004 (7)	−0.011 (8)
N211	0.057 (9)	0.063 (9)	0.027 (8)	−0.014 (8)	0.004 (7)	−0.002 (7)
N241	0.040 (8)	0.059 (9)	0.041 (9)	−0.004 (7)	0.006 (7)	−0.002 (8)
N251	0.046 (9)	0.071 (10)	0.030 (9)	−0.025 (8)	0.004 (8)	0.001 (8)
N252	0.037 (8)	0.069 (9)	0.028 (9)	−0.008 (7)	0.004 (7)	0.003 (8)
C261	0.050 (4)	0.069 (5)	0.028 (5)	−0.005 (4)	0.005 (5)	−0.005 (5)
N271	0.046 (8)	0.045 (8)	0.033 (9)	0.001 (7)	−0.003 (8)	0.002 (7)
N272	0.042 (8)	0.050 (9)	0.033 (9)	−0.005 (7)	−0.005 (8)	−0.007 (8)
N281	0.031 (7)	0.049 (8)	0.039 (9)	−0.003 (6)	0.003 (7)	0.006 (7)
N311	0.040 (8)	0.062 (9)	0.030 (8)	−0.004 (7)	−0.009 (7)	−0.005 (7)
N321	0.047 (9)	0.045 (8)	0.039 (9)	0.010 (7)	0.000 (8)	0.005 (7)
N322	0.049 (9)	0.055 (9)	0.032 (9)	0.006 (8)	0.003 (8)	−0.004 (8)
C331	0.043 (5)	0.055 (6)	0.047 (5)	0.005 (4)	−0.003 (4)	0.007 (5)
N341	0.049 (9)	0.058 (9)	0.036 (9)	−0.004 (8)	0.011 (8)	−0.002 (8)
N342	0.048 (9)	0.073 (11)	0.038 (10)	0.001 (8)	−0.005 (8)	−0.008 (9)
N351	0.041 (8)	0.093 (11)	0.033 (9)	−0.013 (8)	−0.007 (7)	0.001 (8)
N381	0.052 (10)	0.060 (10)	0.051 (10)	0.001 (8)	0.000 (7)	−0.007 (8)
N391	0.046 (10)	0.059 (10)	0.048 (9)	0.004 (8)	−0.004 (7)	0.002 (7)
N392	0.043 (10)	0.062 (11)	0.054 (10)	−0.007 (8)	−0.014 (7)	0.007 (8)
N411	0.043 (9)	0.046 (9)	0.026 (8)	−0.015 (7)	−0.001 (6)	0.001 (6)
N412	0.046 (10)	0.082 (12)	0.020 (8)	−0.014 (9)	−0.004 (7)	−0.003 (7)
N421	0.048 (9)	0.059 (10)	0.038 (9)	0.014 (8)	0.003 (7)	0.000 (7)
N514	0.16 (2)	0.16 (2)	0.13 (2)	0.054 (17)	−0.057 (18)	0.005 (18)
N517	0.18 (5)	0.16 (5)	0.28 (8)	−0.05 (4)	0.10 (5)	−0.03 (5)
N523	0.097 (14)	0.099 (14)	0.064 (12)	−0.027 (11)	0.018 (10)	0.004 (10)
N529	0.094 (15)	0.126 (18)	0.123 (18)	−0.005 (13)	−0.038 (13)	−0.012 (14)
N540	0.095 (16)	0.119 (17)	0.15 (2)	−0.026 (14)	0.020 (14)	−0.002 (15)
C11	0.044 (5)	0.081 (6)	0.077 (6)	0.011 (4)	0.014 (5)	0.016 (5)
C12	0.049 (6)	0.084 (6)	0.087 (7)	0.010 (5)	0.012 (5)	0.021 (5)
C13	0.053 (6)	0.089 (6)	0.091 (7)	0.009 (6)	0.017 (6)	0.027 (5)
C14	0.051 (6)	0.098 (7)	0.086 (7)	0.013 (6)	0.013 (5)	0.030 (6)
C15	0.049 (6)	0.099 (7)	0.082 (6)	0.008 (6)	0.009 (5)	0.024 (6)
C16	0.045 (6)	0.091 (6)	0.076 (6)	0.008 (5)	0.010 (5)	0.020 (5)
C17	0.049 (5)	0.073 (5)	0.065 (6)	0.010 (4)	0.016 (5)	0.006 (5)
C22	0.045 (5)	0.056 (7)	0.044 (7)	0.001 (6)	−0.001 (7)	0.005 (7)
C23	0.048 (5)	0.058 (6)	0.045 (6)	0.004 (4)	0.002 (6)	0.003 (5)
C24	0.046 (4)	0.063 (5)	0.047 (5)	0.004 (4)	0.010 (5)	0.004 (5)
C25	0.043 (5)	0.063 (5)	0.039 (5)	0.000 (4)	0.006 (5)	0.004 (5)
C26	0.041 (5)	0.059 (5)	0.032 (6)	−0.002 (4)	0.005 (5)	0.004 (5)
C33	0.049 (8)	0.063 (6)	0.040 (7)	−0.004 (6)	−0.002 (7)	−0.007 (7)
C34	0.047 (6)	0.063 (6)	0.038 (6)	−0.004 (5)	−0.001 (6)	−0.002 (6)
C35	0.042 (6)	0.060 (5)	0.031 (6)	−0.003 (4)	0.003 (5)	0.001 (6)
C36	0.061 (7)	0.057 (7)	0.046 (5)	0.011 (6)	0.002 (6)	−0.006 (5)
C41	0.064 (6)	0.061 (6)	0.046 (5)	0.012 (5)	0.003 (5)	−0.007 (4)
C42	0.072 (6)	0.069 (6)	0.045 (5)	0.019 (5)	−0.001 (6)	−0.009 (5)
C43	0.075 (7)	0.076 (6)	0.045 (5)	0.021 (6)	0.000 (6)	−0.009 (5)
C44	0.074 (6)	0.074 (6)	0.048 (5)	0.018 (6)	0.002 (6)	−0.014 (5)
C45	0.069 (6)	0.068 (6)	0.051 (5)	0.017 (5)	0.002 (6)	−0.013 (5)
C46	0.066 (6)	0.062 (6)	0.049 (5)	0.012 (5)	0.004 (5)	−0.009 (4)
C47	0.070 (7)	0.062 (7)	0.053 (6)	0.014 (6)	0.002 (7)	−0.007 (5)
C53	0.052 (8)	0.063 (6)	0.094 (9)	−0.007 (6)	−0.003 (8)	0.002 (8)
C54	0.047 (7)	0.066 (6)	0.090 (8)	−0.006 (5)	−0.004 (6)	0.002 (7)
C55	0.041 (6)	0.063 (5)	0.074 (7)	−0.002 (4)	−0.002 (6)	0.000 (6)
C62	0.035 (5)	0.064 (5)	0.062 (6)	−0.002 (4)	−0.001 (6)	−0.001 (6)
C63	0.037 (5)	0.067 (5)	0.059 (6)	0.000 (4)	−0.001 (5)	−0.003 (5)
C64	0.040 (4)	0.068 (5)	0.061 (5)	0.003 (4)	−0.005 (5)	−0.004 (5)
C65	0.041 (4)	0.065 (6)	0.054 (6)	0.003 (5)	−0.009 (6)	−0.001 (6)
C66	0.039 (5)	0.065 (7)	0.051 (7)	0.001 (6)	−0.014 (6)	−0.001 (7)
C67	0.042 (4)	0.071 (5)	0.073 (5)	0.004 (4)	−0.005 (5)	−0.004 (5)
C71	0.045 (5)	0.073 (5)	0.077 (6)	0.007 (5)	0.000 (5)	−0.006 (5)
C72	0.056 (6)	0.073 (5)	0.082 (6)	0.008 (6)	0.006 (6)	−0.007 (5)
C73	0.062 (6)	0.075 (6)	0.085 (7)	0.007 (6)	0.006 (6)	−0.011 (5)
C74	0.061 (6)	0.080 (6)	0.083 (6)	0.008 (6)	0.006 (6)	−0.012 (6)
C75	0.056 (6)	0.081 (6)	0.080 (6)	0.009 (6)	0.004 (6)	−0.009 (5)
C76	0.049 (6)	0.077 (6)	0.078 (6)	0.009 (6)	0.001 (6)	−0.006 (5)
C81	0.068 (5)	0.092 (6)	0.060 (6)	−0.012 (5)	−0.004 (5)	0.003 (5)
C82	0.072 (6)	0.102 (7)	0.060 (6)	−0.011 (6)	−0.005 (5)	0.002 (6)
C83	0.077 (6)	0.109 (7)	0.062 (7)	−0.008 (6)	−0.009 (5)	0.004 (6)
C84	0.074 (6)	0.110 (7)	0.067 (7)	−0.005 (6)	−0.006 (5)	0.008 (6)
C85	0.073 (6)	0.104 (7)	0.065 (7)	−0.005 (6)	0.002 (6)	0.007 (6)
C86	0.070 (6)	0.096 (7)	0.060 (6)	−0.008 (5)	0.000 (5)	0.006 (6)
C87	0.069 (5)	0.084 (6)	0.064 (6)	−0.009 (4)	−0.005 (5)	0.001 (5)
C92	0.060 (8)	0.074 (8)	0.057 (7)	0.001 (6)	0.001 (6)	−0.007 (7)
C93	0.061 (6)	0.072 (7)	0.060 (6)	−0.001 (5)	−0.002 (5)	−0.007 (6)
C94	0.062 (5)	0.075 (6)	0.060 (5)	−0.002 (4)	−0.002 (5)	−0.002 (5)
C95	0.053 (6)	0.071 (6)	0.054 (6)	0.002 (4)	0.004 (5)	0.001 (5)
C96	0.049 (6)	0.068 (6)	0.053 (6)	0.005 (4)	0.006 (6)	0.001 (5)
C103	0.050 (6)	0.068 (6)	0.054 (6)	0.005 (5)	0.004 (6)	0.001 (6)
C104	0.056 (7)	0.070 (7)	0.055 (6)	0.005 (5)	0.004 (6)	−0.001 (6)
C105	0.059 (8)	0.069 (8)	0.053 (7)	0.006 (6)	0.002 (7)	0.000 (6)
C106	0.059 (7)	0.068 (6)	0.046 (7)	0.004 (5)	−0.003 (6)	−0.016 (7)
C112	0.065 (5)	0.072 (6)	0.048 (6)	0.009 (5)	−0.004 (6)	−0.014 (6)
C113	0.069 (6)	0.074 (6)	0.053 (6)	0.012 (5)	−0.003 (6)	−0.013 (6)
C114	0.074 (6)	0.072 (6)	0.055 (6)	0.013 (5)	0.000 (6)	−0.017 (6)
C115	0.072 (6)	0.070 (5)	0.051 (6)	0.009 (5)	0.000 (6)	−0.020 (6)
C116	0.066 (5)	0.068 (5)	0.046 (6)	0.007 (4)	−0.002 (5)	−0.018 (5)
C117	0.066 (5)	0.069 (7)	0.047 (7)	0.004 (5)	−0.003 (7)	−0.018 (7)
C123	0.082 (7)	0.084 (7)	0.051 (6)	−0.016 (5)	0.010 (6)	−0.015 (6)
C124	0.092 (8)	0.088 (8)	0.053 (6)	−0.021 (6)	0.008 (6)	−0.013 (7)
C125	0.097 (9)	0.089 (9)	0.054 (8)	−0.023 (7)	0.004 (7)	−0.014 (8)
C132	0.077 (7)	0.084 (7)	0.054 (6)	−0.014 (5)	0.012 (6)	−0.017 (6)
C133	0.076 (6)	0.084 (6)	0.062 (6)	−0.012 (4)	0.013 (5)	−0.013 (5)
C134	0.073 (5)	0.082 (6)	0.071 (5)	−0.012 (4)	0.010 (5)	−0.012 (5)
C135	0.065 (7)	0.080 (7)	0.070 (5)	−0.010 (5)	0.005 (6)	−0.015 (5)
C136	0.064 (8)	0.077 (8)	0.064 (7)	−0.009 (6)	0.004 (7)	−0.015 (6)
C137	0.080 (5)	0.084 (5)	0.081 (5)	−0.012 (4)	0.006 (5)	−0.005 (5)
C151	0.105 (6)	0.103 (7)	0.056 (6)	−0.005 (6)	−0.019 (5)	0.010 (5)
C152	0.105 (7)	0.106 (7)	0.063 (7)	−0.007 (6)	−0.020 (6)	0.012 (6)
C153	0.108 (7)	0.111 (8)	0.070 (7)	−0.010 (6)	−0.020 (7)	0.011 (6)
C154	0.114 (7)	0.111 (8)	0.069 (7)	−0.012 (7)	−0.022 (7)	0.008 (6)
C155	0.116 (8)	0.109 (7)	0.068 (7)	−0.010 (7)	−0.020 (7)	0.005 (6)
C156	0.112 (7)	0.106 (7)	0.062 (7)	−0.007 (6)	−0.019 (6)	0.006 (5)
C157	0.100 (6)	0.099 (6)	0.052 (5)	−0.002 (5)	−0.013 (5)	0.012 (5)
C162	0.068 (7)	0.081 (7)	0.055 (5)	0.007 (5)	−0.011 (6)	0.002 (6)
C163	0.079 (6)	0.085 (7)	0.056 (5)	0.003 (5)	−0.012 (6)	0.007 (6)
C164	0.086 (6)	0.090 (6)	0.051 (5)	−0.001 (5)	−0.008 (5)	0.007 (5)
C165	0.076 (7)	0.084 (7)	0.044 (6)	−0.005 (5)	−0.002 (5)	0.001 (6)
C166	0.070 (8)	0.079 (8)	0.042 (7)	−0.003 (7)	0.000 (6)	−0.002 (7)
C173	0.070 (8)	0.088 (9)	0.078 (8)	0.012 (7)	0.001 (8)	0.001 (8)
C174	0.069 (7)	0.086 (8)	0.072 (7)	0.010 (6)	−0.005 (7)	0.003 (7)
C175	0.065 (7)	0.082 (7)	0.061 (6)	0.007 (5)	−0.008 (6)	0.002 (6)
C176	0.051 (7)	0.081 (7)	0.074 (8)	−0.009 (6)	0.014 (6)	−0.015 (7)
C181	0.051 (6)	0.074 (6)	0.069 (6)	−0.008 (5)	0.008 (5)	−0.011 (5)
C182	0.057 (6)	0.077 (6)	0.073 (7)	−0.009 (5)	0.006 (5)	−0.013 (5)
C183	0.061 (7)	0.077 (6)	0.074 (7)	−0.013 (5)	0.004 (6)	−0.009 (5)
C184	0.060 (6)	0.079 (6)	0.068 (7)	−0.017 (5)	0.004 (5)	−0.003 (6)
C185	0.058 (6)	0.077 (6)	0.062 (7)	−0.013 (5)	0.005 (5)	−0.004 (5)
C186	0.053 (6)	0.071 (6)	0.060 (6)	−0.009 (5)	0.004 (5)	−0.004 (5)
C187	0.057 (7)	0.069 (7)	0.057 (8)	−0.007 (6)	0.003 (6)	−0.004 (6)
C193	0.042 (6)	0.071 (7)	0.044 (5)	−0.007 (5)	−0.005 (6)	0.002 (5)
C194	0.046 (6)	0.073 (7)	0.051 (6)	−0.003 (5)	−0.006 (6)	0.005 (6)
C195	0.042 (7)	0.072 (8)	0.055 (7)	−0.001 (6)	−0.004 (7)	0.002 (7)
C212	0.047 (6)	0.071 (6)	0.042 (5)	−0.011 (5)	−0.002 (5)	0.003 (5)
C213	0.054 (6)	0.077 (6)	0.043 (4)	−0.011 (5)	−0.003 (5)	0.005 (5)
C214	0.062 (6)	0.083 (6)	0.042 (4)	−0.012 (5)	−0.001 (4)	0.002 (4)
C215	0.065 (6)	0.081 (7)	0.040 (6)	−0.009 (5)	0.001 (5)	−0.002 (5)
C216	0.064 (8)	0.080 (8)	0.039 (6)	−0.006 (6)	0.003 (6)	−0.002 (7)
C217	0.069 (6)	0.093 (6)	0.043 (4)	−0.008 (5)	0.000 (4)	0.004 (5)
C221	0.066 (5)	0.095 (6)	0.046 (5)	−0.001 (5)	0.001 (4)	0.011 (5)
C222	0.064 (6)	0.095 (6)	0.051 (6)	0.000 (5)	0.000 (5)	0.016 (6)
C223	0.067 (7)	0.100 (7)	0.056 (6)	−0.001 (6)	−0.002 (5)	0.020 (6)
C224	0.068 (6)	0.109 (7)	0.056 (6)	−0.002 (6)	0.003 (5)	0.022 (6)
C225	0.070 (6)	0.110 (7)	0.055 (6)	0.006 (6)	0.006 (5)	0.016 (6)
C226	0.070 (6)	0.100 (6)	0.051 (6)	0.004 (5)	0.003 (5)	0.015 (6)
C231	0.058 (5)	0.084 (5)	0.063 (6)	−0.024 (5)	−0.003 (5)	−0.005 (4)
C232	0.058 (6)	0.087 (6)	0.065 (6)	−0.023 (5)	−0.004 (6)	0.000 (5)
C233	0.062 (6)	0.088 (6)	0.070 (6)	−0.019 (5)	−0.004 (6)	0.001 (6)
C234	0.063 (6)	0.086 (6)	0.069 (7)	−0.016 (6)	−0.005 (6)	−0.003 (6)
C235	0.063 (6)	0.085 (7)	0.065 (6)	−0.017 (6)	−0.003 (6)	−0.005 (5)
C236	0.060 (6)	0.083 (6)	0.062 (6)	−0.020 (5)	−0.002 (6)	−0.004 (5)
C237	0.058 (6)	0.087 (5)	0.062 (6)	−0.022 (4)	0.000 (5)	−0.005 (5)
C242	0.054 (6)	0.079 (6)	0.039 (6)	−0.017 (5)	0.003 (5)	−0.008 (5)
C243	0.053 (6)	0.082 (6)	0.044 (5)	−0.018 (4)	0.003 (5)	−0.009 (5)
C244	0.053 (5)	0.082 (5)	0.052 (5)	−0.018 (4)	0.005 (5)	−0.006 (4)
C245	0.051 (6)	0.079 (7)	0.048 (5)	−0.017 (5)	0.008 (5)	−0.002 (5)
C246	0.053 (7)	0.081 (8)	0.044 (7)	−0.017 (6)	0.009 (6)	−0.003 (6)
C253	0.057 (6)	0.081 (7)	0.034 (6)	−0.022 (5)	0.000 (6)	−0.010 (5)
C254	0.063 (7)	0.088 (7)	0.037 (5)	−0.028 (6)	−0.003 (6)	−0.007 (6)
C255	0.066 (8)	0.089 (9)	0.036 (7)	−0.033 (7)	−0.006 (7)	−0.005 (6)
C256	0.050 (6)	0.070 (5)	0.030 (6)	−0.006 (5)	0.006 (6)	−0.005 (6)
C262	0.049 (4)	0.073 (5)	0.035 (5)	−0.004 (5)	0.005 (5)	−0.002 (6)
C263	0.050 (5)	0.074 (6)	0.039 (6)	−0.001 (5)	0.004 (5)	0.000 (6)
C264	0.054 (5)	0.072 (5)	0.039 (6)	−0.002 (4)	0.004 (6)	−0.001 (6)
C265	0.051 (5)	0.070 (5)	0.033 (5)	−0.006 (5)	0.005 (5)	0.000 (6)
C266	0.049 (4)	0.070 (5)	0.026 (5)	−0.005 (4)	0.005 (5)	0.000 (5)
C267	0.049 (5)	0.070 (7)	0.027 (6)	−0.006 (5)	0.001 (6)	0.001 (6)
C273	0.049 (7)	0.069 (8)	0.037 (7)	−0.009 (6)	−0.004 (6)	−0.008 (7)
C274	0.047 (6)	0.066 (7)	0.041 (5)	−0.006 (5)	−0.007 (5)	−0.005 (6)
C275	0.043 (6)	0.059 (6)	0.043 (6)	−0.003 (5)	−0.003 (5)	−0.001 (6)
C282	0.043 (6)	0.054 (6)	0.047 (6)	−0.002 (4)	−0.004 (5)	0.003 (5)
C283	0.046 (5)	0.059 (6)	0.055 (5)	−0.005 (4)	−0.007 (5)	0.005 (5)
C284	0.046 (5)	0.064 (5)	0.063 (5)	−0.007 (4)	−0.003 (5)	0.008 (5)
C285	0.045 (6)	0.065 (6)	0.061 (5)	−0.007 (5)	0.004 (5)	0.008 (5)
C286	0.044 (7)	0.065 (7)	0.061 (7)	−0.004 (6)	0.002 (6)	0.004 (6)
C287	0.054 (5)	0.070 (5)	0.070 (6)	−0.013 (4)	−0.004 (5)	0.007 (5)
C291	0.060 (5)	0.069 (5)	0.071 (6)	−0.013 (5)	−0.008 (5)	0.004 (5)
C292	0.064 (6)	0.072 (6)	0.072 (6)	−0.013 (5)	−0.008 (5)	0.000 (5)
C293	0.070 (6)	0.077 (6)	0.078 (7)	−0.009 (6)	−0.008 (6)	−0.003 (6)
C294	0.074 (7)	0.073 (6)	0.082 (7)	−0.005 (6)	−0.012 (6)	−0.001 (6)
C295	0.075 (7)	0.073 (6)	0.080 (7)	−0.006 (6)	−0.012 (6)	0.006 (6)
C296	0.067 (6)	0.070 (5)	0.074 (6)	−0.010 (5)	−0.008 (6)	0.005 (5)
C301	0.070 (6)	0.074 (6)	0.047 (5)	0.000 (5)	0.008 (5)	−0.007 (4)
C302	0.072 (6)	0.077 (6)	0.055 (6)	0.000 (5)	0.013 (5)	−0.009 (5)
C303	0.077 (6)	0.077 (7)	0.060 (7)	−0.003 (5)	0.016 (6)	−0.010 (5)
C304	0.086 (7)	0.077 (7)	0.060 (7)	−0.002 (6)	0.017 (6)	−0.005 (5)
C305	0.085 (6)	0.078 (7)	0.059 (6)	0.002 (6)	0.009 (6)	0.000 (5)
C306	0.078 (6)	0.076 (6)	0.053 (6)	0.000 (5)	0.006 (5)	−0.001 (5)
C307	0.065 (6)	0.072 (6)	0.044 (4)	−0.001 (5)	−0.003 (5)	−0.006 (4)
C312	0.051 (6)	0.067 (6)	0.039 (4)	0.004 (5)	0.005 (5)	0.000 (5)
C313	0.055 (6)	0.070 (6)	0.040 (4)	0.006 (5)	0.004 (5)	−0.002 (5)
C314	0.059 (5)	0.069 (6)	0.042 (4)	0.001 (4)	−0.003 (4)	−0.003 (4)
C315	0.058 (6)	0.064 (6)	0.041 (5)	0.000 (5)	−0.005 (5)	0.000 (5)
C316	0.056 (7)	0.059 (7)	0.041 (6)	0.002 (6)	−0.005 (6)	0.001 (6)
C323	0.044 (7)	0.071 (8)	0.040 (7)	0.006 (6)	0.006 (6)	−0.002 (7)
C324	0.046 (6)	0.071 (7)	0.039 (6)	0.005 (5)	0.007 (6)	−0.003 (6)
C325	0.049 (6)	0.067 (7)	0.038 (5)	0.005 (5)	0.005 (5)	−0.002 (6)
C326	0.043 (6)	0.057 (7)	0.042 (6)	0.003 (5)	−0.002 (6)	0.007 (6)
C332	0.047 (6)	0.056 (6)	0.052 (5)	0.002 (4)	−0.005 (5)	0.009 (5)
C333	0.052 (6)	0.056 (6)	0.059 (6)	0.000 (4)	−0.006 (5)	0.008 (6)
C334	0.054 (6)	0.059 (6)	0.060 (6)	−0.001 (4)	−0.009 (5)	0.004 (5)
C335	0.050 (6)	0.059 (6)	0.054 (5)	0.001 (4)	−0.007 (5)	0.002 (5)
C336	0.044 (5)	0.058 (6)	0.047 (5)	0.005 (4)	−0.006 (4)	0.004 (5)
C337	0.046 (7)	0.063 (7)	0.043 (6)	0.001 (5)	−0.005 (5)	0.004 (6)
C343	0.052 (7)	0.083 (8)	0.048 (7)	0.006 (6)	0.003 (7)	−0.011 (7)
C344	0.048 (7)	0.084 (7)	0.048 (6)	0.003 (5)	0.003 (6)	−0.011 (6)
C345	0.042 (6)	0.082 (7)	0.048 (5)	0.000 (5)	0.006 (6)	−0.008 (6)
C352	0.045 (6)	0.084 (7)	0.049 (5)	0.001 (5)	0.007 (5)	−0.006 (6)
C353	0.051 (6)	0.089 (6)	0.051 (4)	0.002 (5)	0.005 (5)	−0.004 (5)
C354	0.059 (5)	0.092 (6)	0.054 (4)	0.001 (4)	0.001 (4)	0.000 (4)
C355	0.060 (6)	0.090 (7)	0.056 (6)	0.003 (5)	−0.003 (5)	0.002 (5)
C356	0.058 (7)	0.088 (8)	0.057 (7)	0.000 (6)	−0.001 (7)	−0.002 (7)
C357	0.066 (5)	0.094 (5)	0.056 (4)	0.005 (4)	0.002 (4)	0.003 (4)
C361	0.058 (6)	0.095 (6)	0.045 (5)	0.007 (5)	0.009 (4)	0.000 (5)
C362	0.056 (7)	0.094 (6)	0.044 (7)	0.009 (6)	0.012 (5)	−0.002 (6)
C363	0.058 (7)	0.096 (7)	0.043 (7)	0.009 (6)	0.017 (6)	−0.005 (7)
C364	0.051 (7)	0.099 (8)	0.038 (7)	0.010 (7)	0.018 (5)	−0.009 (7)
C365	0.052 (7)	0.101 (8)	0.038 (7)	0.008 (7)	0.014 (5)	−0.003 (7)
C366	0.057 (6)	0.097 (7)	0.043 (7)	0.008 (6)	0.012 (5)	0.001 (6)
C371	0.093 (6)	0.086 (6)	0.078 (6)	0.021 (5)	−0.009 (5)	−0.015 (5)
C372	0.095 (7)	0.090 (7)	0.084 (7)	0.020 (6)	−0.012 (6)	−0.016 (6)
C373	0.101 (8)	0.096 (8)	0.087 (8)	0.020 (6)	−0.016 (6)	−0.020 (6)
C374	0.113 (8)	0.103 (8)	0.083 (7)	0.025 (7)	−0.013 (6)	−0.014 (6)
C375	0.111 (8)	0.102 (8)	0.084 (7)	0.020 (6)	−0.003 (7)	−0.007 (6)
C376	0.100 (7)	0.096 (7)	0.083 (7)	0.019 (6)	−0.004 (6)	−0.011 (6)
C377	0.094 (6)	0.085 (6)	0.076 (6)	0.020 (5)	−0.009 (5)	−0.019 (6)
C382	0.078 (6)	0.063 (6)	0.056 (6)	0.004 (5)	−0.017 (6)	−0.009 (6)
C383	0.085 (5)	0.069 (6)	0.062 (6)	0.009 (4)	−0.015 (6)	−0.016 (6)
C384	0.085 (6)	0.080 (6)	0.067 (6)	0.014 (5)	−0.011 (5)	−0.019 (5)
C385	0.078 (7)	0.083 (6)	0.067 (7)	0.011 (5)	−0.007 (6)	−0.013 (7)
C386	0.073 (8)	0.081 (6)	0.066 (8)	0.009 (6)	−0.006 (7)	−0.008 (8)
C393	0.079 (6)	0.066 (9)	0.062 (8)	−0.004 (6)	−0.020 (8)	0.000 (8)
C394	0.081 (6)	0.063 (7)	0.060 (7)	−0.001 (5)	−0.020 (7)	−0.005 (6)
C395	0.078 (6)	0.061 (7)	0.056 (6)	0.001 (5)	−0.018 (6)	−0.007 (6)
C396	0.047 (7)	0.082 (8)	0.042 (5)	−0.016 (6)	−0.008 (6)	0.008 (6)
C401	0.051 (6)	0.084 (6)	0.042 (5)	−0.019 (5)	−0.005 (5)	0.008 (5)
C402	0.054 (6)	0.092 (7)	0.042 (5)	−0.017 (5)	−0.003 (5)	0.012 (5)
C403	0.057 (6)	0.097 (7)	0.041 (5)	−0.016 (5)	−0.004 (5)	0.012 (6)
C404	0.057 (6)	0.093 (7)	0.038 (5)	−0.017 (5)	−0.003 (5)	0.009 (6)
C405	0.054 (6)	0.087 (7)	0.038 (5)	−0.019 (5)	−0.005 (5)	0.006 (5)
C406	0.049 (6)	0.083 (6)	0.038 (5)	−0.021 (4)	−0.004 (5)	0.006 (5)
C407	0.049 (7)	0.078 (8)	0.038 (5)	−0.020 (6)	−0.004 (6)	0.002 (6)
C413	0.068 (6)	0.058 (8)	0.031 (7)	−0.018 (6)	0.007 (7)	−0.010 (7)
C414	0.071 (6)	0.058 (7)	0.030 (6)	−0.014 (5)	0.006 (6)	−0.007 (6)
C415	0.067 (5)	0.055 (6)	0.029 (6)	−0.012 (5)	0.004 (6)	−0.003 (6)
C422	0.069 (5)	0.057 (6)	0.035 (6)	−0.008 (5)	0.002 (6)	0.000 (6)
C423	0.078 (5)	0.062 (6)	0.046 (6)	−0.001 (4)	0.003 (6)	0.006 (6)
C424	0.078 (5)	0.070 (5)	0.056 (5)	0.004 (4)	0.002 (5)	0.011 (5)
C425	0.071 (6)	0.074 (5)	0.051 (6)	0.003 (5)	−0.002 (6)	0.005 (6)
C426	0.068 (8)	0.071 (6)	0.047 (7)	0.000 (6)	−0.005 (7)	0.002 (7)
C427	0.087 (6)	0.076 (5)	0.077 (6)	0.011 (5)	0.007 (5)	0.011 (6)
C431	0.094 (6)	0.080 (6)	0.087 (6)	0.008 (5)	0.017 (5)	0.006 (5)
C432	0.100 (7)	0.089 (7)	0.102 (7)	0.004 (6)	0.023 (6)	0.006 (6)
C433	0.106 (7)	0.094 (7)	0.104 (8)	0.004 (7)	0.031 (6)	0.011 (7)
C434	0.115 (8)	0.095 (8)	0.098 (7)	0.007 (7)	0.028 (7)	0.007 (6)
C435	0.115 (8)	0.093 (7)	0.092 (7)	0.006 (7)	0.020 (7)	0.000 (6)
C436	0.105 (7)	0.086 (7)	0.087 (7)	0.007 (6)	0.018 (6)	0.000 (6)
C515	0.146 (19)	0.167 (19)	0.130 (19)	0.014 (15)	−0.024 (17)	−0.011 (19)
C516	0.146 (19)	0.167 (19)	0.130 (19)	0.014 (15)	−0.024 (17)	−0.011 (18)
C518	0.117 (14)	0.084 (13)	0.099 (14)	0.002 (10)	0.039 (12)	−0.020 (11)
C519	0.118 (14)	0.085 (13)	0.099 (14)	0.002 (10)	0.040 (11)	−0.020 (10)
C524	0.065 (11)	0.087 (12)	0.072 (11)	−0.008 (8)	0.000 (9)	0.008 (9)
C525	0.065 (11)	0.088 (12)	0.074 (11)	−0.008 (8)	0.000 (9)	0.009 (9)
C530	0.097 (14)	0.106 (15)	0.053 (10)	0.000 (10)	−0.019 (10)	−0.008 (10)
C531	0.098 (14)	0.106 (15)	0.054 (10)	−0.001 (10)	−0.018 (10)	−0.007 (10)
C541	0.088 (16)	0.120 (14)	0.15 (2)	−0.019 (13)	−0.009 (12)	0.030 (15)
C542	0.088 (16)	0.120 (14)	0.15 (2)	−0.019 (13)	−0.010 (12)	0.030 (15)

Geometric parameters (Å, º) top

Co1—N281	2.094 (12)	C163—H163	0.9500
Co1—N311	2.119 (12)	C164—C165	1.40 (2)
Co1—N21	2.124 (12)	C165—C166	1.34 (2)
Co1—N271	2.137 (13)	C165—H165	0.9500
Co1—N321	2.138 (13)	C166—H166	0.9500
Co1—N31	2.147 (12)	C173—C174	1.36 (2)
Co2—N381	2.095 (13)	C173—H173	0.9500
Co2—N391	2.118 (14)	C174—C175	1.43 (2)
Co2—N341	2.128 (14)	C174—H174	0.9500
Co2—N91	2.128 (13)	C176—C181	1.55 (2)
Co2—N351	2.153 (13)	C176—H17C	0.9900
Co2—N102	2.225 (14)	C176—H17D	0.9900
Co3—N131	2.105 (13)	C181—C186	1.34 (2)
Co3—N61	2.116 (12)	C181—C182	1.39 (2)
Co3—N161	2.123 (13)	C182—C183	1.34 (2)
Co3—N171	2.138 (13)	C182—H182	0.9500
Co3—N51	2.153 (14)	C183—C184	1.35 (2)
Co3—N122	2.163 (14)	C183—H183	0.9500
Co4—N192	2.102 (13)	C184—C185	1.40 (2)
Co4—N421	2.110 (12)	C184—H184	0.9500
Co4—N211	2.137 (12)	C185—C186	1.40 (2)
Co4—N241	2.149 (12)	C185—H185	0.9500
Co4—N252	2.172 (12)	C186—C187	1.51 (2)
Co4—N411	2.198 (12)	C187—H18A	0.9900
Cl1—O1	1.419 (12)	C187—H18B	0.9900
Cl1—O3	1.425 (11)	C193—C194	1.41 (2)
Cl1—O4	1.431 (11)	C193—C212	1.44 (2)
Cl1—O2	1.438 (11)	C194—C195	1.37 (2)
Cl2—O8	1.38 (2)	C194—H194	0.9500
Cl2—O6	1.38 (2)	C195—H195	0.9500
Cl2—O5	1.39 (2)	C212—C213	1.41 (2)
Cl2—O7	1.410 (15)	C213—C214	1.41 (2)
Cl3—O11	1.31 (3)	C213—H213	0.9500
Cl3—O10	1.33 (3)	C214—C215	1.34 (2)
Cl3—O9	1.410 (14)	C214—C217	1.51 (2)
Cl3—O12	1.44 (2)	C215—C216	1.39 (2)
Cl4—O15	1.402 (13)	C215—H215	0.9500
Cl4—O16	1.41 (2)	C216—H216	0.9500
Cl4—O13	1.407 (16)	C217—C221	1.51 (2)
Cl4—O14	1.457 (19)	C217—H21A	0.9900
Cl5—O19	1.30 (3)	C217—H21B	0.9900
Cl5—O18	1.406 (18)	C221—C222	1.34 (2)
Cl5—O17	1.406 (16)	C221—C226	1.40 (2)
Cl5—O20	1.44 (3)	C222—C223	1.40 (2)
Cl5B—O18	1.43 (2)	C222—H222	0.9500
Cl5B—O19	1.59 (3)	C223—C224	1.41 (2)
Cl5B—O17	1.65 (2)	C223—H223	0.9500
Cl6—O21	1.407 (13)	C224—C225	1.35 (2)
Cl6—O22	1.411 (14)	C224—H224	0.9500
Cl6—O24	1.415 (13)	C225—C226	1.33 (2)
Cl6—O23	1.436 (15)	C225—H225	0.9500
Cl7—O25	1.26 (5)	C226—H226	0.9500
Cl7—O27	1.34 (5)	C231—C236	1.41 (2)
Cl7—O28	1.47 (3)	C231—C232	1.41 (2)
Cl7—O26	1.55 (4)	C231—C237	1.51 (2)
Cl7B—O26	1.03 (5)	C232—C233	1.40 (2)
Cl7B—O28	1.26 (4)	C232—H232	0.9500
Cl7B—O27	1.85 (6)	C233—C234	1.34 (2)
Cl7B—O25	1.95 (6)	C233—H233	0.9500
Cl8—O29	1.37 (2)	C234—C235	1.40 (2)
Cl8—O31	1.40 (2)	C234—H234	0.9500
Cl8—O32	1.41 (2)	C235—C236	1.40 (2)
Cl8—O30	1.451 (19)	C235—H235	0.9500
N21—C22	1.328 (18)	C236—H236	0.9500
N21—C26	1.340 (18)	C237—C244	1.51 (2)
N31—N32	1.350 (15)	C237—H23A	0.9900
N31—C35	1.359 (18)	C237—H23B	0.9900
N32—C33	1.345 (18)	C242—C243	1.37 (2)
N32—C36	1.446 (19)	C242—C253	1.47 (2)
N51—C55	1.351 (19)	C243—C244	1.38 (2)
N51—N52	1.380 (17)	C243—H243	0.9500
N52—C53	1.29 (2)	C244—C245	1.37 (2)
N52—C47	1.49 (2)	C245—C246	1.36 (2)
N61—C66	1.322 (19)	C245—H245	0.9500
N61—C62	1.355 (19)	C246—H246	0.9500
N532—C533	1.10 (4)	C253—C254	1.36 (2)
N91—C92	1.33 (2)	C254—C255	1.35 (2)
N91—C96	1.35 (2)	C254—H254	0.9500
N101—C105	1.34 (2)	C255—H255	0.9500
N101—N102	1.346 (17)	C256—H25A	0.9900
N101—C106	1.45 (2)	C256—H25B	0.9900
N102—C103	1.33 (2)	C262—C263	1.39 (2)
C111—C116	1.40 (2)	C262—H262	0.9500
C111—C112	1.40 (2)	C263—C264	1.35 (2)
C111—C106	1.50 (2)	C263—H263	0.9500
N121—C125	1.32 (2)	C264—C265	1.37 (2)
N121—N122	1.354 (18)	C264—H264	0.9500
N121—C117	1.44 (2)	C265—C266	1.38 (2)
N122—C123	1.34 (2)	C265—H265	0.9500
N131—C132	1.35 (2)	C266—C267	1.52 (2)
N131—C136	1.38 (2)	C267—H26A	0.9900
N161—C166	1.33 (2)	C267—H26B	0.9900
N161—C162	1.36 (2)	C273—C274	1.38 (2)
N171—C175	1.35 (2)	C273—H273	0.9500
N171—N172	1.356 (18)	C274—C275	1.37 (2)
N172—C173	1.34 (2)	C274—H274	0.9500
N172—C176	1.42 (2)	C275—C282	1.47 (2)
N191—C195	1.327 (19)	C282—C283	1.40 (2)
N191—N192	1.350 (16)	C283—C284	1.38 (2)
N191—C187	1.48 (2)	C283—H283	0.9500
N192—C193	1.354 (19)	C284—C285	1.38 (2)
N211—C212	1.33 (2)	C284—C287	1.50 (2)
N211—C216	1.34 (2)	C285—C286	1.38 (2)
N241—C246	1.338 (19)	C285—H285	0.9500
N241—C242	1.368 (19)	C286—H286	0.9500
N251—C255	1.339 (19)	C287—C291	1.49 (2)
N251—N252	1.348 (16)	C287—H28A	0.9900
N251—C256	1.432 (18)	C287—H28B	0.9900
N252—C253	1.359 (19)	C291—C292	1.36 (2)
C261—C262	1.38 (2)	C291—C296	1.41 (2)
C261—C266	1.43 (2)	C292—C293	1.36 (2)
C261—C256	1.52 (2)	C292—H292	0.9500
N271—C275	1.339 (18)	C293—C294	1.33 (2)
N271—N272	1.377 (16)	C293—H293	0.9500
N272—C273	1.308 (18)	C294—C295	1.38 (2)
N272—C267	1.461 (18)	C294—H294	0.9500
N281—C286	1.345 (19)	C295—C296	1.37 (2)
N281—C282	1.358 (19)	C295—H295	0.9500
N311—C316	1.328 (19)	C296—H296	0.9500
N311—C312	1.350 (19)	C301—C302	1.38 (2)
N321—C325	1.326 (19)	C301—C306	1.39 (2)
N321—N322	1.334 (16)	C301—C307	1.48 (2)
N322—C323	1.370 (19)	C302—C303	1.39 (2)
N322—C326	1.451 (19)	C302—H302	0.9500
C331—C336	1.39 (2)	C303—C304	1.38 (2)
C331—C332	1.39 (2)	C303—H303	0.9500
C331—C326	1.50 (2)	C304—C305	1.34 (2)
N341—C345	1.34 (2)	C304—H304	0.9500
N341—N342	1.367 (17)	C305—C306	1.36 (2)
N342—C343	1.35 (2)	C305—H305	0.9500
N342—C337	1.462 (19)	C306—H306	0.9500
N351—C352	1.34 (2)	C307—C314	1.52 (2)
N351—C356	1.36 (2)	C307—H30A	0.9900
N381—C382	1.36 (2)	C307—H30B	0.9900
N381—C386	1.37 (2)	C312—C313	1.39 (2)
N391—C395	1.35 (2)	C312—C325	1.46 (2)
N391—N392	1.362 (17)	C313—C314	1.38 (2)
N392—C393	1.30 (2)	C313—H313	0.9500
N392—C396	1.44 (2)	C314—C315	1.37 (2)
N411—C415	1.322 (19)	C315—C316	1.39 (2)
N411—N412	1.369 (16)	C315—H315	0.9500
N412—C413	1.344 (19)	C316—H316	0.9500
N412—C407	1.47 (2)	C323—C324	1.35 (2)
N421—C426	1.33 (2)	C323—H323	0.9500
N421—C422	1.37 (2)	C324—C325	1.38 (2)
N514—C515	1.09 (3)	C324—H324	0.9500
N517—C518	1.32 (7)	C326—H32A	0.9900
N17B—C518	1.05 (6)	C326—H32B	0.9900
N523—C524	1.11 (2)	C332—C333	1.39 (2)
N526—C527	1.12 (4)	C332—H332	0.9500
N529—C530	1.15 (2)	C333—C334	1.33 (2)
N540—C541	1.13 (3)	C333—H333	0.9500
C11—C12	1.38 (2)	C334—C335	1.41 (2)
C11—C16	1.39 (2)	C334—H334	0.9500
C11—C17	1.51 (2)	C335—C336	1.38 (2)
C12—C13	1.44 (2)	C335—H335	0.9500
C12—H12	0.9500	C336—C337	1.51 (2)
C13—C14	1.33 (3)	C337—H33A	0.9900
C13—H13	0.9500	C337—H33B	0.9900
C14—C15	1.36 (2)	C343—C344	1.38 (2)
C14—H14	0.9500	C343—H343	0.9500
C15—C16	1.36 (2)	C344—C345	1.37 (2)
C15—H15	0.9500	C344—H344	0.9500
C16—H16	0.9500	C345—C352	1.47 (2)
C17—C24	1.52 (2)	C352—C353	1.39 (2)
C17—H17A	0.9900	C353—C354	1.37 (2)
C17—H17B	0.9900	C353—H353	0.9500
C22—C23	1.38 (2)	C354—C355	1.39 (2)
C22—H22	0.9500	C354—C357	1.51 (2)
C23—C24	1.37 (2)	C355—C356	1.37 (2)
C23—H23	0.9500	C355—H355	0.9500
C24—C25	1.39 (2)	C356—H356	0.9500
C25—C26	1.39 (2)	C357—C361	1.54 (3)
C25—H25	0.9500	C357—C31B	1.64 (3)
C26—C35	1.48 (2)	C357—H35A	0.9900
C33—C34	1.37 (2)	C357—H35B	0.9900
C33—H33	0.9500	C361—C362	1.32 (3)
C34—C35	1.41 (2)	C361—C366	1.41 (3)
C34—H34	0.9500	C362—C363	1.49 (3)
C36—C41	1.52 (2)	C362—H362	0.9500
C36—H36A	0.9900	C363—C364	1.19 (3)
C36—H36B	0.9900	C363—H363	0.9500
C41—C46	1.38 (2)	C364—C365	1.27 (3)
C41—C42	1.40 (2)	C364—H364	0.9500
C42—C43	1.38 (2)	C365—C366	1.48 (3)
C42—H42	0.9500	C365—H365	0.9500
C43—C44	1.36 (2)	C366—H366	0.9500
C43—H43	0.9500	C31B—C32B	1.3900
C44—C45	1.36 (2)	C31B—C36B	1.3900
C44—H44	0.9500	C32B—C33B	1.3900
C45—C46	1.39 (2)	C32B—H32C	0.9500
C45—H45	0.9500	C33B—C99B	1.3900
C46—C47	1.48 (2)	C33B—H33C	0.9500
C47—H47A	0.9900	C99B—C35B	1.3900
C47—H47B	0.9900	C99B—H99B	0.9500
C53—C54	1.38 (2)	C35B—C36B	1.3900
C53—H53	0.9500	C35B—H35B	0.9500
C54—C55	1.36 (2)	C36B—H36C	0.9500
C54—H54	0.9500	C371—C376	1.37 (3)
C55—C62	1.46 (2)	C371—C372	1.39 (3)
C62—C63	1.38 (2)	C371—C377	1.50 (3)
C63—C64	1.37 (2)	C372—C373	1.38 (3)
C63—H63	0.9500	C372—H372	0.9500
C64—C65	1.39 (2)	C373—C374	1.34 (3)
C64—C67	1.54 (2)	C373—H373	0.9500
C65—C66	1.37 (2)	C374—C375	1.37 (3)
C65—H65	0.9500	C374—H374	0.9500
C66—H66	0.9500	C375—C376	1.34 (3)
C67—C71	1.50 (2)	C375—H375	0.9500
C67—H67A	0.9900	C376—H376	0.9500
C67—H67B	0.9900	C377—C384	1.50 (2)
C71—C76	1.38 (2)	C377—H37A	0.9900
C71—C72	1.38 (2)	C377—H37B	0.9900
C72—C73	1.40 (2)	C382—C383	1.40 (2)
C72—H72	0.9500	C382—C395	1.49 (3)
C73—C74	1.35 (2)	C383—C384	1.40 (3)
C73—H73	0.9500	C383—H383	0.9500
C74—C75	1.39 (2)	C384—C385	1.36 (2)
C74—H74	0.9500	C385—C386	1.38 (2)
C75—C76	1.37 (2)	C385—H385	0.9500
C75—H75	0.9500	C386—H386	0.9500
C76—H76	0.9500	C393—C394	1.37 (2)
C81—C82	1.36 (2)	C393—H393	0.9500
C81—C86	1.37 (2)	C394—C395	1.39 (2)
C81—C87	1.51 (2)	C394—H394	0.9500
C82—C83	1.39 (2)	C396—C401	1.51 (2)
C82—H82	0.9500	C396—H39A	0.9900
C83—C84	1.42 (3)	C396—H39B	0.9900
C83—H83	0.9500	C401—C402	1.38 (2)
C84—C85	1.32 (2)	C401—C406	1.40 (2)
C84—H84	0.9500	C402—C403	1.39 (2)
C85—C86	1.37 (2)	C402—H402	0.9500
C85—H85	0.9500	C403—C404	1.36 (2)
C86—H86	0.9500	C403—H403	0.9500
C87—C94	1.50 (2)	C404—C405	1.37 (2)
C87—H87A	0.9900	C404—H404	0.9500
C87—H87B	0.9900	C405—C406	1.40 (2)
C92—C93	1.41 (2)	C405—H405	0.9500
C92—H92	0.9500	C406—C407	1.49 (2)
C93—C94	1.35 (2)	C407—H40A	0.9900
C93—H93	0.9500	C407—H40B	0.9900
C94—C95	1.39 (2)	C413—C414	1.34 (2)
C95—C96	1.37 (2)	C413—H413	0.9500
C95—H95	0.9500	C414—C415	1.38 (2)
C96—C103	1.47 (2)	C414—H414	0.9500
C103—C104	1.39 (2)	C415—C422	1.47 (2)
C104—C105	1.38 (2)	C422—C423	1.37 (2)
C104—H104	0.9500	C423—C424	1.38 (2)
C105—H105	0.9500	C423—H423	0.9500
C106—H10A	0.9900	C424—C425	1.34 (2)
C106—H10B	0.9900	C424—C427	1.51 (2)
C112—C113	1.35 (2)	C425—C426	1.37 (2)
C112—H112	0.9500	C425—H425	0.9500
C113—C114	1.38 (2)	C426—H426	0.9500
C113—H113	0.9500	C427—C431	1.48 (3)
C114—C115	1.42 (2)	C427—H42A	0.9900
C114—H114	0.9500	C427—H42B	0.9900
C115—C116	1.37 (2)	C431—C436	1.37 (3)
C115—H115	0.9500	C431—C432	1.42 (3)
C116—C117	1.52 (2)	C432—C433	1.49 (3)
C117—H11A	0.9900	C432—H432	0.9500
C117—H11B	0.9900	C433—C434	1.28 (3)
C123—C124	1.40 (2)	C433—H433	0.9500
C123—C132	1.47 (2)	C434—C435	1.34 (3)
C124—C125	1.37 (2)	C434—H434	0.9500
C124—H124	0.9500	C435—C436	1.33 (3)
C125—H125	0.9500	C435—H435	0.9500
C132—C133	1.36 (2)	C436—H436	0.9500
C133—C134	1.37 (2)	N511—C511	1.106 (5)
C133—H133	0.9500	N511—H51A	0.9100
C134—C135	1.40 (2)	N511—H51B	0.9100
C134—C137	1.53 (2)	N511—H51C	0.9100
C135—C136	1.39 (2)	C515—C516	1.52 (4)
C135—H135	0.9500	C516—H51D	0.9800
C136—H136	0.9500	C516—H51E	0.9800
C137—C141	1.47 (2)	C516—H51F	0.9800
C137—H13A	0.9900	C518—C519	1.48 (3)
C137—H13B	0.9900	C519—H51G	0.9800
C141—C142	1.3900	C519—H51H	0.9800
C141—C146	1.3900	C519—H51I	0.9800
C142—C143	1.3900	C524—C525	1.46 (3)
C142—H142	0.9500	C525—H52D	0.9800
C143—C144	1.3900	C525—H52E	0.9800
C143—H143	0.9500	C525—H52F	0.9800
C144—C145	1.3900	C527—C528	1.41 (4)
C144—H144	0.9500	C528—H52G	0.9800
C145—C146	1.3900	C528—H52H	0.9800
C145—H145	0.9500	C528—H52I	0.9800
C146—H146	0.9500	C530—C531	1.39 (3)
C151—C156	1.38 (3)	C531—H53A	0.9800
C151—C152	1.41 (3)	C531—H53B	0.9800
C151—C157	1.47 (3)	C531—H53C	0.9800
C152—C153	1.39 (3)	C533—C534	1.443 (5)
C152—H152	0.9500	C541—C542	1.44 (4)
C153—C154	1.34 (3)	C542—H54A	0.9800
C153—H153	0.9500	C542—H54B	0.9800
C154—C155	1.38 (3)	C542—H54C	0.9800
C154—H154	0.9500	N543—C544	1.102 (5)
C155—C156	1.43 (3)	N543—H54D	0.9100
C155—H155	0.9500	N543—H54E	0.9100
C156—H156	0.9500	N543—H54F	0.9100
C157—C164	1.52 (2)	C547—C548	1.437 (5)
C157—H15A	0.9900	C548—N546	1.101 (5)
C157—H15B	0.9900	C511—C512	1.441 (5)
C162—C163	1.39 (2)	N555—C555	0.86 (7)
C162—C175	1.43 (2)	C555—C556	1.441 (5)
C163—C164	1.36 (2)	C544—C545	1.440 (5)

N281—Co1—N311	94.5 (5)	C174—C175—C162	130.4 (19)
N281—Co1—N21	96.0 (5)	N172—C176—C181	113.0 (15)
N311—Co1—N21	97.9 (5)	N172—C176—H17C	109.0
N281—Co1—N271	76.8 (5)	C181—C176—H17C	109.0
N311—Co1—N271	171.0 (5)	N172—C176—H17D	109.0
N21—Co1—N271	85.1 (4)	C181—C176—H17D	109.0
N281—Co1—N321	86.8 (5)	H17C—C176—H17D	107.8
N311—Co1—N321	77.1 (5)	C186—C181—C182	118.8 (17)
N21—Co1—N321	174.4 (5)	C186—C181—C176	121.4 (16)
N271—Co1—N321	100.2 (5)	C182—C181—C176	119.8 (16)
N281—Co1—N31	173.4 (5)	C183—C182—C181	123.3 (18)
N311—Co1—N31	87.5 (4)	C183—C182—H182	118.4
N21—Co1—N31	77.4 (5)	C181—C182—H182	118.4
N271—Co1—N31	101.4 (5)	C182—C183—C184	118.1 (19)
N321—Co1—N31	99.8 (5)	C182—C183—H183	121.0
N381—Co2—N391	79.3 (5)	C184—C183—H183	121.0
N381—Co2—N341	170.6 (5)	C183—C184—C185	121.4 (18)
N391—Co2—N341	99.6 (5)	C183—C184—H184	119.3
N381—Co2—N91	94.7 (5)	C185—C184—H184	119.3
N391—Co2—N91	171.0 (5)	C186—C185—C184	118.3 (17)
N341—Co2—N91	87.4 (5)	C186—C185—H185	120.8
N381—Co2—N351	94.8 (5)	C184—C185—H185	120.8
N391—Co2—N351	90.4 (5)	C181—C186—C185	120.0 (17)
N341—Co2—N351	75.8 (6)	C181—C186—C187	123.5 (16)
N91—Co2—N351	96.8 (5)	C185—C186—C187	116.4 (16)
N381—Co2—N102	85.8 (5)	N191—C187—C186	112.5 (14)
N391—Co2—N102	97.0 (5)	N191—C187—H18A	109.1
N341—Co2—N102	103.6 (5)	C186—C187—H18A	109.1
N91—Co2—N102	75.8 (6)	N191—C187—H18B	109.1
N351—Co2—N102	172.6 (5)	C186—C187—H18B	109.1
N131—Co3—N61	96.5 (5)	H18A—C187—H18B	107.8
N131—Co3—N161	94.0 (5)	N192—C193—C194	109.7 (15)
N61—Co3—N161	96.3 (5)	N192—C193—C212	116.7 (15)
N131—Co3—N171	90.0 (5)	C194—C193—C212	133.6 (17)
N61—Co3—N171	170.9 (5)	C195—C194—C193	105.7 (16)
N161—Co3—N171	76.8 (5)	C195—C194—H194	127.2
N131—Co3—N51	172.9 (5)	C193—C194—H194	127.2
N61—Co3—N51	76.9 (5)	N191—C195—C194	106.9 (16)
N161—Co3—N51	89.3 (5)	N191—C195—H195	126.5
N171—Co3—N51	96.9 (5)	C194—C195—H195	126.6
N131—Co3—N122	76.8 (6)	N211—C212—C213	122.7 (16)
N61—Co3—N122	86.9 (5)	N211—C212—C193	115.7 (15)
N161—Co3—N122	170.6 (5)	C213—C212—C193	121.5 (17)
N171—Co3—N122	100.9 (5)	C214—C213—C212	117.5 (17)
N51—Co3—N122	100.0 (5)	C214—C213—H213	121.2
N192—Co4—N421	169.8 (5)	C212—C213—H213	121.2
N192—Co4—N211	76.6 (5)	C215—C214—C213	119.2 (17)
N421—Co4—N211	94.1 (5)	C215—C214—C217	123.2 (17)
N192—Co4—N241	89.1 (4)	C213—C214—C217	117.5 (17)
N421—Co4—N241	96.6 (5)	C214—C215—C216	120.4 (18)
N211—Co4—N241	98.3 (5)	C214—C215—H215	119.8
N192—Co4—N252	100.8 (5)	C216—C215—H215	119.8
N421—Co4—N252	88.8 (5)	N211—C216—C215	121.9 (17)
N211—Co4—N252	174.6 (5)	N211—C216—H216	119.1
N241—Co4—N252	76.8 (5)	C215—C216—H216	119.1
N192—Co4—N411	97.9 (5)	C221—C217—C214	111.1 (14)
N421—Co4—N411	76.8 (5)	C221—C217—H21A	109.4
N211—Co4—N411	85.5 (4)	C214—C217—H21A	109.4
N241—Co4—N411	172.7 (5)	C221—C217—H21B	109.4
N252—Co4—N411	99.7 (5)	C214—C217—H21B	109.4
O1—Cl1—O3	110.1 (7)	H21A—C217—H21B	108.0
O1—Cl1—O4	108.5 (7)	C222—C221—C226	118.3 (18)
O3—Cl1—O4	109.9 (7)	C222—C221—C217	121.3 (18)
O1—Cl1—O2	108.8 (7)	C226—C221—C217	120.4 (18)
O3—Cl1—O2	110.2 (7)	C221—C222—C223	122.1 (19)
O4—Cl1—O2	109.4 (7)	C221—C222—H222	119.0
O8—Cl2—O6	109.6 (16)	C223—C222—H222	119.0
O8—Cl2—O5	114.0 (13)	C222—C223—C224	117.0 (19)
O6—Cl2—O5	102.8 (15)	C222—C223—H223	121.5
O8—Cl2—O7	110.9 (12)	C224—C223—H223	121.5
O6—Cl2—O7	108.9 (14)	C225—C224—C223	120 (2)
O5—Cl2—O7	110.4 (12)	C225—C224—H224	119.9
O11—Cl3—O10	114.9 (18)	C223—C224—H224	119.9
O11—Cl3—O9	113.8 (17)	C226—C225—C224	121 (2)
O10—Cl3—O9	107.8 (15)	C226—C225—H225	119.5
O11—Cl3—O12	104.2 (16)	C224—C225—H225	119.5
O10—Cl3—O12	102.9 (14)	C225—C226—C221	121 (2)
O9—Cl3—O12	112.6 (12)	C225—C226—H226	119.4
O15—Cl4—O16	113.6 (12)	C221—C226—H226	119.4
O15—Cl4—O13	115.8 (10)	C236—C231—C232	116.8 (18)
O16—Cl4—O13	113.3 (13)	C236—C231—C237	123.2 (18)
O15—Cl4—O14	103.6 (11)	C232—C231—C237	120.0 (17)
O16—Cl4—O14	103.2 (15)	C233—C232—C231	119.8 (19)
O13—Cl4—O14	105.6 (11)	C233—C232—H232	120.1
O19—Cl5—O18	120.1 (16)	C231—C232—H232	120.1
O19—Cl5—O17	120.9 (16)	C234—C233—C232	121 (2)
O18—Cl5—O17	115.1 (11)	C234—C233—H233	119.3
O19—Cl5—O20	93.1 (18)	C232—C233—H233	119.3
O18—Cl5—O20	93.7 (14)	C233—C234—C235	122 (2)
O17—Cl5—O20	103.1 (15)	C233—C234—H234	119.0
O18—Cl5B—O19	101.6 (18)	C235—C234—H234	119.0
O18—Cl5B—O17	100.5 (15)	C236—C235—C234	116.7 (19)
O19—Cl5B—O17	93.2 (16)	C236—C235—H235	121.7
O21—Cl6—O22	110.3 (9)	C234—C235—H235	121.7
O21—Cl6—O24	109.0 (9)	C235—C236—C231	123.1 (19)
O22—Cl6—O24	110.7 (9)	C235—C236—H236	118.4
O21—Cl6—O23	108.2 (9)	C231—C236—H236	118.4
O22—Cl6—O23	109.0 (10)	C244—C237—C231	112.8 (14)
O24—Cl6—O23	109.6 (9)	C244—C237—H23A	109.0
O25—Cl7—O27	111 (3)	C231—C237—H23A	109.0
O25—Cl7—O28	110 (3)	C244—C237—H23B	109.0
O27—Cl7—O28	107 (3)	C231—C237—H23B	109.0
O25—Cl7—O26	120 (3)	H23A—C237—H23B	107.8
O27—Cl7—O26	109 (3)	N241—C242—C243	123.3 (16)
O28—Cl7—O26	97 (2)	N241—C242—C253	114.7 (14)
O26—Cl7B—O28	161 (5)	C243—C242—C253	122.0 (16)
O26—Cl7B—O27	106 (4)	C242—C243—C244	119.3 (16)
O28—Cl7B—O27	92 (3)	C242—C243—H243	120.3
O26—Cl7B—O25	106 (4)	C244—C243—H243	120.3
O28—Cl7B—O25	86 (3)	C245—C244—C243	117.0 (16)
O27—Cl7B—O25	69 (3)	C245—C244—C237	122.4 (16)
O29—Cl8—O31	99.5 (14)	C243—C244—C237	120.6 (16)
O29—Cl8—O32	124.1 (15)	C246—C245—C244	121.5 (17)
O31—Cl8—O32	94.1 (14)	C246—C245—H245	119.3
O29—Cl8—O30	118.3 (13)	C244—C245—H245	119.3
O31—Cl8—O30	106.7 (13)	N241—C246—C245	122.8 (16)
O32—Cl8—O30	108.6 (13)	N241—C246—H246	118.6
C22—N21—C26	116.2 (13)	C245—C246—H246	118.6
C22—N21—Co1	126.3 (11)	C254—C253—N252	110.6 (15)
C26—N21—Co1	116.5 (10)	C254—C253—C242	131.1 (16)
N32—N31—C35	104.7 (12)	N252—C253—C242	118.2 (15)
N32—N31—Co1	141.3 (9)	C255—C254—C253	105.8 (16)
C35—N31—Co1	113.6 (10)	C255—C254—H254	127.1
C33—N32—N31	111.2 (13)	C253—C254—H254	127.1
C33—N32—C36	125.4 (14)	N251—C255—C254	108.2 (15)
N31—N32—C36	123.4 (12)	N251—C255—H255	125.9
C55—N51—N52	104.0 (13)	C254—C255—H255	125.9
C55—N51—Co3	114.2 (11)	N251—C256—C261	115.9 (13)
N52—N51—Co3	141.6 (10)	N251—C256—H25A	108.3
C53—N52—N51	111.5 (14)	C261—C256—H25A	108.3
C53—N52—C47	128.2 (15)	N251—C256—H25B	108.3
N51—N52—C47	120.3 (14)	C261—C256—H25B	108.3
C66—N61—C62	116.1 (13)	H25A—C256—H25B	107.4
C66—N61—Co3	127.4 (11)	C261—C262—C263	119.5 (16)
C62—N61—Co3	116.6 (10)	C261—C262—H262	120.3
C92—N91—C96	117.5 (15)	C263—C262—H262	120.3
C92—N91—Co2	124.7 (12)	C264—C263—C262	120.1 (16)
C96—N91—Co2	117.8 (11)	C264—C263—H263	119.9
C105—N101—N102	111.6 (14)	C262—C263—H263	119.9
C105—N101—C106	125.7 (15)	C263—C264—C265	121.6 (17)
N102—N101—C106	122.3 (14)	C263—C264—H264	119.2
C103—N102—N101	105.2 (14)	C265—C264—H264	119.2
C103—N102—Co2	112.6 (12)	C264—C265—C266	120.6 (16)
N101—N102—Co2	141.8 (11)	C264—C265—H265	119.7
C116—C111—C112	118.1 (16)	C266—C265—H265	119.7
C116—C111—C106	120.2 (16)	C265—C266—C261	118.2 (15)
C112—C111—C106	121.7 (16)	C265—C266—C267	123.5 (15)
C125—N121—N122	109.3 (15)	C261—C266—C267	118.3 (15)
C125—N121—C117	128.3 (16)	N272—C267—C266	114.2 (13)
N122—N121—C117	122.4 (14)	N272—C267—H26A	108.7
C123—N122—N121	105.2 (14)	C266—C267—H26A	108.7
C123—N122—Co3	113.2 (12)	N272—C267—H26B	108.7
N121—N122—Co3	141.0 (11)	C266—C267—H26B	108.7
C132—N131—C136	115.6 (15)	H26A—C267—H26B	107.6
C132—N131—Co3	117.6 (12)	N272—C273—C274	109.0 (15)
C136—N131—Co3	126.6 (12)	N272—C273—H273	125.5
C166—N161—C162	115.2 (15)	C274—C273—H273	125.5
C166—N161—Co3	128.6 (12)	C275—C274—C273	103.1 (15)
C162—N161—Co3	116.2 (11)	C275—C274—H274	128.5
C175—N171—N172	105.8 (15)	C273—C274—H274	128.5
C175—N171—Co3	113.5 (11)	N271—C275—C274	113.5 (15)
N172—N171—Co3	140.5 (12)	N271—C275—C282	115.6 (15)
C173—N172—N171	110.3 (16)	C274—C275—C282	130.8 (16)
C173—N172—C176	128.7 (17)	N281—C282—C283	123.5 (15)
N171—N172—C176	120.8 (16)	N281—C282—C275	115.0 (14)
C195—N191—N192	113.1 (14)	C283—C282—C275	121.4 (16)
C195—N191—C187	126.0 (15)	C284—C283—C282	119.0 (16)
N192—N191—C187	120.9 (14)	C284—C283—H283	120.5
N191—N192—C193	104.5 (13)	C282—C283—H283	120.5
N191—N192—Co4	140.2 (11)	C285—C284—C283	117.8 (16)
C193—N192—Co4	115.3 (11)	C285—C284—C287	119.3 (16)
C212—N211—C216	118.2 (14)	C283—C284—C287	122.9 (16)
C212—N211—Co4	115.3 (11)	C284—C285—C286	120.1 (16)
C216—N211—Co4	126.0 (12)	C284—C285—H285	120.0
C246—N241—C242	116.0 (14)	C286—C285—H285	120.0
C246—N241—Co4	127.6 (11)	N281—C286—C285	123.8 (16)
C242—N241—Co4	116.2 (10)	N281—C286—H286	118.1
C255—N251—N252	110.5 (12)	C285—C286—H286	118.1
C255—N251—C256	127.9 (14)	C291—C287—C284	112.8 (14)
N252—N251—C256	121.6 (12)	C291—C287—H28A	109.0
N251—N252—C253	104.7 (12)	C284—C287—H28A	109.0
N251—N252—Co4	141.5 (10)	C291—C287—H28B	109.0
C253—N252—Co4	113.7 (10)	C284—C287—H28B	109.0
C262—C261—C266	120.0 (16)	H28A—C287—H28B	107.8
C262—C261—C256	122.1 (15)	C292—C291—C296	118.3 (19)
C266—C261—C256	118.0 (14)	C292—C291—C287	120.8 (18)
C275—N271—N272	102.7 (12)	C296—C291—C287	120.9 (18)
C275—N271—Co1	115.7 (11)	C291—C292—C293	121 (2)
N272—N271—Co1	141.0 (9)	C291—C292—H292	119.7
C273—N272—N271	111.7 (12)	C293—C292—H292	119.7
C273—N272—C267	127.0 (14)	C294—C293—C292	123 (2)
N271—N272—C267	121.3 (12)	C294—C293—H293	118.7
C286—N281—C282	115.7 (13)	C292—C293—H293	118.7
C286—N281—Co1	127.4 (11)	C293—C294—C295	118 (2)
C282—N281—Co1	116.8 (10)	C293—C294—H294	120.8
C316—N311—C312	116.7 (14)	C295—C294—H294	120.8
C316—N311—Co1	127.1 (11)	C296—C295—C294	121 (2)
C312—N311—Co1	116.0 (11)	C296—C295—H295	119.3
C325—N321—N322	105.2 (12)	C294—C295—H295	119.3
C325—N321—Co1	113.7 (11)	C295—C296—C291	118.7 (19)
N322—N321—Co1	141.0 (10)	C295—C296—H296	120.7
N321—N322—C323	111.4 (13)	C291—C296—H296	120.7
N321—N322—C326	122.4 (12)	C302—C301—C306	117.1 (18)
C323—N322—C326	126.2 (14)	C302—C301—C307	121.9 (17)
C336—C331—C332	119.7 (16)	C306—C301—C307	120.9 (17)
C336—C331—C326	119.5 (14)	C301—C302—C303	121.1 (19)
C332—C331—C326	120.9 (15)	C301—C302—H302	119.5
C345—N341—N342	103.9 (13)	C303—C302—H302	119.5
C345—N341—Co2	115.6 (12)	C304—C303—C302	118.9 (19)
N342—N341—Co2	140.4 (10)	C304—C303—H303	120.5
C343—N342—N341	111.8 (13)	C302—C303—H303	120.5
C343—N342—C337	128.8 (15)	C305—C304—C303	121 (2)
N341—N342—C337	119.4 (13)	C305—C304—H304	119.7
C352—N351—C356	117.4 (15)	C303—C304—H304	119.7
C352—N351—Co2	117.5 (12)	C304—C305—C306	120 (2)
C356—N351—Co2	124.9 (12)	C304—C305—H305	119.9
C382—N381—C386	116.8 (15)	C306—C305—H305	119.9
C382—N381—Co2	115.3 (11)	C305—C306—C301	122.0 (19)
C386—N381—Co2	127.8 (12)	C305—C306—H306	119.0
C395—N391—N392	103.2 (14)	C301—C306—H306	119.0
C395—N391—Co2	112.8 (11)	C301—C307—C314	113.5 (14)
N392—N391—Co2	144.0 (11)	C301—C307—H30A	108.9
C393—N392—N391	112.2 (15)	C314—C307—H30A	108.9
C393—N392—C396	128.5 (15)	C301—C307—H30B	108.9
N391—N392—C396	119.3 (13)	C314—C307—H30B	108.9
C415—N411—N412	104.5 (12)	H30A—C307—H30B	107.7
C415—N411—Co4	113.2 (11)	N311—C312—C313	122.2 (16)
N412—N411—Co4	142.1 (10)	N311—C312—C325	114.2 (14)
C413—N412—N411	110.8 (14)	C313—C312—C325	123.7 (16)
C413—N412—C407	127.3 (14)	C314—C313—C312	120.4 (16)
N411—N412—C407	121.9 (13)	C314—C313—H313	119.8
C426—N421—C422	116.0 (14)	C312—C313—H313	119.8
C426—N421—Co4	127.3 (12)	C315—C314—C313	117.6 (16)
C422—N421—Co4	116.6 (11)	C315—C314—C307	120.8 (15)
C12—C11—C16	119.2 (19)	C313—C314—C307	121.6 (16)
C12—C11—C17	121.2 (19)	C314—C315—C316	119.0 (16)
C16—C11—C17	119.6 (18)	C314—C315—H315	120.5
C11—C12—C13	118 (2)	C316—C315—H315	120.5
C11—C12—H12	120.8	N311—C316—C315	124.1 (16)
C13—C12—H12	120.8	N311—C316—H316	118.0
C14—C13—C12	120 (2)	C315—C316—H316	118.0
C14—C13—H13	120.0	C324—C323—N322	106.3 (15)
C12—C13—H13	120.0	C324—C323—H323	126.9
C13—C14—C15	121 (2)	N322—C323—H323	126.9
C13—C14—H14	119.4	C323—C324—C325	106.1 (15)
C15—C14—H14	119.4	C323—C324—H324	126.9
C14—C15—C16	121 (2)	C325—C324—H324	126.9
C14—C15—H15	119.5	N321—C325—C324	111.0 (15)
C16—C15—H15	119.5	N321—C325—C312	118.9 (15)
C15—C16—C11	120 (2)	C324—C325—C312	130.0 (16)
C15—C16—H16	120.0	N322—C326—C331	116.6 (13)
C11—C16—H16	120.0	N322—C326—H32A	108.1
C11—C17—C24	110.9 (13)	C331—C326—H32A	108.1
C11—C17—H17A	109.5	N322—C326—H32B	108.1
C24—C17—H17A	109.5	C331—C326—H32B	108.1
C11—C17—H17B	109.5	H32A—C326—H32B	107.3
C24—C17—H17B	109.5	C331—C332—C333	119.5 (16)
H17A—C17—H17B	108.0	C331—C332—H332	120.2
N21—C22—C23	124.3 (15)	C333—C332—H332	120.2
N21—C22—H22	117.8	C334—C333—C332	121.1 (17)
C23—C22—H22	117.8	C334—C333—H333	119.5
C24—C23—C22	119.1 (16)	C332—C333—H333	119.5
C24—C23—H23	120.5	C333—C334—C335	120.6 (17)
C22—C23—H23	120.5	C333—C334—H334	119.7
C23—C24—C25	118.4 (15)	C335—C334—H334	119.7
C23—C24—C17	121.5 (15)	C336—C335—C334	119.0 (16)
C25—C24—C17	120.1 (15)	C336—C335—H335	120.5
C26—C25—C24	117.9 (15)	C334—C335—H335	120.5
C26—C25—H25	121.1	C335—C336—C331	120.1 (16)
C24—C25—H25	121.1	C335—C336—C337	121.9 (15)
N21—C26—C25	124.1 (15)	C331—C336—C337	118.0 (15)
N21—C26—C35	114.7 (14)	N342—C337—C336	114.8 (13)
C25—C26—C35	121.1 (15)	N342—C337—H33A	108.6
N32—C33—C34	109.4 (15)	C336—C337—H33A	108.6
N32—C33—H33	125.3	N342—C337—H33B	108.6
C34—C33—H33	125.3	C336—C337—H33B	108.6
C33—C34—C35	103.5 (14)	H33A—C337—H33B	107.5
C33—C34—H34	128.2	N342—C343—C344	106.2 (16)
C35—C34—H34	128.2	N342—C343—H343	126.9
N31—C35—C34	111.3 (14)	C344—C343—H343	126.9
N31—C35—C26	117.4 (14)	C345—C344—C343	105.8 (16)
C34—C35—C26	131.3 (15)	C345—C344—H344	127.1
N32—C36—C41	115.5 (13)	C343—C344—H344	127.1
N32—C36—H36A	108.4	N341—C345—C344	112.3 (16)
C41—C36—H36A	108.4	N341—C345—C352	118.1 (16)
N32—C36—H36B	108.4	C344—C345—C352	129.6 (17)
C41—C36—H36B	108.4	N351—C352—C353	122.7 (17)
H36A—C36—H36B	107.5	N351—C352—C345	112.9 (15)
C46—C41—C42	119.3 (16)	C353—C352—C345	124.4 (17)
C46—C41—C36	119.4 (15)	C354—C353—C352	120.1 (18)
C42—C41—C36	121.3 (15)	C354—C353—H353	119.9
C43—C42—C41	119.8 (16)	C352—C353—H353	119.9
C43—C42—H42	120.1	C353—C354—C355	117.2 (17)
C41—C42—H42	120.1	C353—C354—C357	120.9 (17)
C44—C43—C42	120.3 (17)	C355—C354—C357	121.9 (17)
C44—C43—H43	119.9	C356—C355—C354	120.8 (18)
C42—C43—H43	119.9	C356—C355—H355	119.6
C43—C44—C45	120.6 (17)	C354—C355—H355	119.6
C43—C44—H44	119.7	N351—C356—C355	121.8 (18)
C45—C44—H44	119.7	N351—C356—H356	119.1
C44—C45—C46	120.6 (17)	C355—C356—H356	119.1
C44—C45—H45	119.7	C354—C357—C361	113.5 (16)
C46—C45—H45	119.7	C354—C357—C31B	106.5 (19)
C41—C46—C45	119.3 (16)	C354—C357—H35A	108.9
C41—C46—C47	121.2 (15)	C361—C357—H35A	108.9
C45—C46—C47	119.4 (15)	C354—C357—H35B	108.9
C46—C47—N52	113.5 (14)	C361—C357—H35B	108.9
C46—C47—H47A	108.9	H35A—C357—H35B	107.7
N52—C47—H47A	108.9	C362—C361—C366	119 (3)
C46—C47—H47B	108.9	C362—C361—C357	119 (2)
N52—C47—H47B	108.9	C366—C361—C357	122 (2)
H47A—C47—H47B	107.7	C361—C362—C363	120 (3)
N52—C53—C54	108.2 (17)	C361—C362—H362	120.1
N52—C53—H53	125.9	C363—C362—H362	120.1
C54—C53—H53	125.9	C364—C363—C362	120 (3)
C55—C54—C53	105.6 (16)	C364—C363—H363	119.8
C55—C54—H54	127.2	C362—C363—H363	119.8
C53—C54—H54	127.2	C363—C364—C365	124 (3)
N51—C55—C54	110.6 (16)	C363—C364—H364	118.2
N51—C55—C62	117.3 (15)	C365—C364—H364	118.2
C54—C55—C62	132.1 (16)	C364—C365—C366	123 (3)
N61—C62—C63	123.5 (16)	C364—C365—H365	118.7
N61—C62—C55	114.9 (14)	C366—C365—H365	118.7
C63—C62—C55	121.6 (16)	C361—C366—C365	114 (3)
C64—C63—C62	119.6 (16)	C361—C366—H366	123.0
C64—C63—H63	120.2	C365—C366—H366	123.0
C62—C63—H63	120.2	C32B—C31B—C36B	120.0
C63—C64—C65	117.0 (15)	C32B—C31B—C357	121 (3)
C63—C64—C67	121.5 (15)	C36B—C31B—C357	118 (3)
C65—C64—C67	121.5 (15)	C31B—C32B—C33B	120.0
C66—C65—C64	119.9 (16)	C31B—C32B—H32C	120.0
C66—C65—H65	120.1	C33B—C32B—H32C	120.0
C64—C65—H65	120.1	C32B—C33B—C99B	120.0
N61—C66—C65	124.0 (16)	C32B—C33B—H33C	120.0
N61—C66—H66	118.0	C99B—C33B—H33C	120.0
C65—C66—H66	118.0	C35B—C99B—C33B	120.0
C71—C67—C64	111.2 (14)	C35B—C99B—H99B	120.0
C71—C67—H67A	109.4	C33B—C99B—H99B	120.0
C64—C67—H67A	109.4	C36B—C35B—C99B	120.0
C71—C67—H67B	109.4	C36B—C35B—H35B	120.0
C64—C67—H67B	109.4	C99B—C35B—H35B	120.0
H67A—C67—H67B	108.0	C35B—C36B—C31B	120.0
C76—C71—C72	118.9 (19)	C35B—C36B—H36C	120.0
C76—C71—C67	121.2 (18)	C31B—C36B—H36C	120.0
C72—C71—C67	119.9 (18)	C376—C371—C372	118 (2)
C71—C72—C73	118.9 (19)	C376—C371—C377	120 (2)
C71—C72—H72	120.6	C372—C371—C377	122 (2)
C73—C72—H72	120.6	C373—C372—C371	121 (2)
C74—C73—C72	121 (2)	C373—C372—H372	119.3
C74—C73—H73	119.3	C371—C372—H372	119.3
C72—C73—H73	119.3	C374—C373—C372	118 (2)
C73—C74—C75	120 (2)	C374—C373—H373	121.0
C73—C74—H74	120.1	C372—C373—H373	121.0
C75—C74—H74	120.1	C373—C374—C375	122 (2)
C76—C75—C74	120 (2)	C373—C374—H374	119.2
C76—C75—H75	120.2	C375—C374—H374	119.2
C74—C75—H75	120.2	C376—C375—C374	120 (3)
C75—C76—C71	121.6 (19)	C376—C375—H375	120.0
C75—C76—H76	119.2	C374—C375—H375	120.0
C71—C76—H76	119.2	C375—C376—C371	121 (2)
C82—C81—C86	118.0 (19)	C375—C376—H376	119.4
C82—C81—C87	121.5 (19)	C371—C376—H376	119.4
C86—C81—C87	120.6 (18)	C371—C377—C384	111.7 (16)
C81—C82—C83	120 (2)	C371—C377—H37A	109.3
C81—C82—H82	119.8	C384—C377—H37A	109.3
C83—C82—H82	119.8	C371—C377—H37B	109.3
C82—C83—C84	119.9 (19)	C384—C377—H37B	109.3
C82—C83—H83	120.0	H37A—C377—H37B	107.9
C84—C83—H83	120.0	N381—C382—C383	123.1 (18)
C85—C84—C83	118 (2)	N381—C382—C395	114.6 (16)
C85—C84—H84	121.0	C383—C382—C395	122.2 (18)
C83—C84—H84	121.0	C382—C383—C384	118.3 (19)
C84—C85—C86	122 (2)	C382—C383—H383	120.9
C84—C85—H85	118.9	C384—C383—H383	120.9
C86—C85—H85	118.9	C385—C384—C383	119.0 (19)
C81—C86—C85	122 (2)	C385—C384—C377	121 (2)
C81—C86—H86	119.2	C383—C384—C377	120.2 (19)
C85—C86—H86	119.2	C384—C385—C386	120 (2)
C94—C87—C81	112.8 (15)	C384—C385—H385	119.8
C94—C87—H87A	109.0	C386—C385—H385	119.8
C81—C87—H87A	109.0	N381—C386—C385	122.4 (19)
C94—C87—H87B	109.0	N381—C386—H386	118.8
C81—C87—H87B	109.0	C385—C386—H386	118.8
H87A—C87—H87B	107.8	N392—C393—C394	109.6 (18)
N91—C92—C93	122.9 (17)	N392—C393—H393	125.2
N91—C92—H92	118.5	C394—C393—H393	125.2
C93—C92—H92	118.5	C393—C394—C395	103.1 (17)
C94—C93—C92	118.7 (18)	C393—C394—H394	128.5
C94—C93—H93	120.7	C395—C394—H394	128.4
C92—C93—H93	120.7	N391—C395—C394	111.9 (17)
C93—C94—C95	119.2 (18)	N391—C395—C382	117.9 (16)
C93—C94—C87	121.6 (17)	C394—C395—C382	130.2 (18)
C95—C94—C87	119.3 (17)	N392—C396—C401	115.5 (14)
C96—C95—C94	119.2 (17)	N392—C396—H39A	108.4
C96—C95—H95	120.4	C401—C396—H39A	108.4
C94—C95—H95	120.4	N392—C396—H39B	108.4
N91—C96—C95	122.5 (17)	C401—C396—H39B	108.4
N91—C96—C103	114.3 (16)	H39A—C396—H39B	107.5
C95—C96—C103	123.2 (17)	C402—C401—C406	120.9 (17)
N102—C103—C104	111.3 (16)	C402—C401—C396	121.4 (16)
N102—C103—C96	119.3 (16)	C406—C401—C396	117.6 (15)
C104—C103—C96	129.4 (18)	C401—C402—C403	117.6 (18)
C105—C104—C103	104.6 (17)	C401—C402—H402	121.2
C105—C104—H104	127.7	C403—C402—H402	121.2
C103—C104—H104	127.7	C404—C403—C402	122.9 (17)
N101—C105—C104	107.2 (16)	C404—C403—H403	118.6
N101—C105—H105	126.4	C402—C403—H403	118.5
C104—C105—H105	126.4	C403—C404—C405	119.0 (18)
N101—C106—C111	114.5 (14)	C403—C404—H404	120.5
N101—C106—H10A	108.6	C405—C404—H404	120.5
C111—C106—H10A	108.6	C404—C405—C406	121.4 (18)
N101—C106—H10B	108.6	C404—C405—H405	119.3
C111—C106—H10B	108.6	C406—C405—H405	119.3
H10A—C106—H10B	107.6	C405—C406—C401	118.2 (16)
C113—C112—C111	121.5 (18)	C405—C406—C407	122.0 (16)
C113—C112—H112	119.3	C401—C406—C407	119.8 (16)
C111—C112—H112	119.3	N412—C407—C406	115.5 (14)
C112—C113—C114	120.7 (18)	N412—C407—H40A	108.4
C112—C113—H113	119.6	C406—C407—H40A	108.4
C114—C113—H113	119.6	N412—C407—H40B	108.4
C113—C114—C115	119.1 (17)	C406—C407—H40B	108.4
C113—C114—H114	120.5	H40A—C407—H40B	107.5
C115—C114—H114	120.5	C414—C413—N412	107.4 (16)
C116—C115—C114	119.8 (17)	C414—C413—H413	126.3
C116—C115—H115	120.1	N412—C413—H413	126.3
C114—C115—H115	120.1	C413—C414—C415	106.2 (16)
C115—C116—C111	120.6 (17)	C413—C414—H414	126.9
C115—C116—C117	119.9 (16)	C415—C414—H414	126.9
C111—C116—C117	119.4 (16)	N411—C415—C414	111.0 (16)
N121—C117—C116	113.1 (15)	N411—C415—C422	118.6 (15)
N121—C117—H11A	109.0	C414—C415—C422	130.4 (17)
C116—C117—H11A	109.0	N421—C422—C423	122.7 (16)
N121—C117—H11B	109.0	N421—C422—C415	114.5 (15)
C116—C117—H11B	109.0	C423—C422—C415	122.7 (17)
H11A—C117—H11B	107.8	C422—C423—C424	119.7 (18)
N122—C123—C124	112.3 (17)	C422—C423—H423	120.1
N122—C123—C132	118.3 (18)	C424—C423—H423	120.1
C124—C123—C132	129 (2)	C425—C424—C423	117.3 (18)
C125—C124—C123	101.4 (18)	C425—C424—C427	122.7 (18)
C125—C124—H124	129.3	C423—C424—C427	120.0 (18)
C123—C124—H124	129.3	C424—C425—C426	121.4 (19)
N121—C125—C124	111.7 (18)	C424—C425—H425	119.3
N121—C125—H125	124.2	C426—C425—H425	119.3
C124—C125—H125	124.2	N421—C426—C425	122.8 (18)
N131—C132—C133	123.8 (18)	N421—C426—H426	118.6
N131—C132—C123	113.5 (17)	C425—C426—H426	118.6
C133—C132—C123	122.6 (19)	C431—C427—C424	113.3 (16)
C132—C133—C134	121.4 (19)	C431—C427—H42A	108.9
C132—C133—H133	119.3	C424—C427—H42A	108.9
C134—C133—H133	119.3	C431—C427—H42B	108.9
C133—C134—C135	117.3 (18)	C424—C427—H42B	108.9
C133—C134—C137	122.9 (19)	H42A—C427—H42B	107.7
C135—C134—C137	119.6 (18)	C436—C431—C432	117 (2)
C136—C135—C134	119.4 (18)	C436—C431—C427	120 (2)
C136—C135—H135	120.3	C432—C431—C427	123 (2)
C134—C135—H135	120.3	C431—C432—C433	114 (2)
N131—C136—C135	122.4 (18)	C431—C432—H432	122.8
N131—C136—H136	118.8	C433—C432—H432	122.8
C135—C136—H136	118.8	C434—C433—C432	121 (2)
C141—C137—C134	111.8 (15)	C434—C433—H433	119.7
C141—C137—H13A	109.3	C432—C433—H433	119.7
C134—C137—H13A	109.3	C433—C434—C435	126 (3)
C141—C137—H13B	109.2	C433—C434—H434	117.0
C134—C137—H13B	109.2	C435—C434—H434	117.0
H13A—C137—H13B	107.9	C436—C435—C434	115 (3)
C142—C141—C146	120.0	C436—C435—H435	122.7
C142—C141—C137	109.7 (14)	C434—C435—H435	122.7
C146—C141—C137	130.2 (14)	C435—C436—C431	128 (2)
C141—C142—C143	120.0	C435—C436—H436	116.2
C141—C142—H142	120.0	C431—C436—H436	116.2
C143—C142—H142	120.0	C511—N511—H51A	109.5
C144—C143—C142	120.0	C511—N511—H51B	109.5
C144—C143—H143	120.0	H51A—N511—H51B	109.5
C142—C143—H143	120.0	C511—N511—H51C	109.5
C143—C144—C145	120.0	H51A—N511—H51C	109.5
C143—C144—H144	120.0	H51B—N511—H51C	109.5
C145—C144—H144	120.0	N514—C515—C516	175 (4)
C146—C145—C144	120.0	C515—C516—H51D	109.5
C146—C145—H145	120.0	C515—C516—H51E	109.5
C144—C145—H145	120.0	H51D—C516—H51E	109.5
C145—C146—C141	120.0	C515—C516—H51F	109.5
C145—C146—H146	120.0	H51D—C516—H51F	109.5
C141—C146—H146	120.0	H51E—C516—H51F	109.5
C156—C151—C152	118 (2)	N17B—C518—C519	176 (4)
C156—C151—C157	124 (2)	N517—C518—C519	169 (4)
C152—C151—C157	118 (2)	C518—C519—H51G	109.5
C153—C152—C151	123 (2)	C518—C519—H51H	109.5
C153—C152—H152	118.6	H51G—C519—H51H	109.5
C151—C152—H152	118.6	C518—C519—H51I	109.5
C154—C153—C152	119 (2)	H51G—C519—H51I	109.5
C154—C153—H153	120.3	H51H—C519—H51I	109.5
C152—C153—H153	120.3	N523—C524—C525	178 (2)
C153—C154—C155	120 (2)	C524—C525—H52D	109.5
C153—C154—H154	120.1	C524—C525—H52E	109.5
C155—C154—H154	120.1	H52D—C525—H52E	109.5
C154—C155—C156	122 (2)	C524—C525—H52F	109.5
C154—C155—H155	119.0	H52D—C525—H52F	109.5
C156—C155—H155	119.0	H52E—C525—H52F	109.5
C151—C156—C155	118 (2)	N526—C527—C528	176 (4)
C151—C156—H156	121.0	C527—C528—H52G	109.5
C155—C156—H156	121.0	C527—C528—H52H	109.5
C151—C157—C164	114.4 (16)	H52G—C528—H52H	109.5
C151—C157—H15A	108.6	C527—C528—H52I	109.5
C164—C157—H15A	108.6	H52G—C528—H52I	109.5
C151—C157—H15B	108.6	H52H—C528—H52I	109.5
C164—C157—H15B	108.6	N529—C530—C531	174 (3)
H15A—C157—H15B	107.6	C530—C531—H53A	109.5
N161—C162—C163	121.8 (18)	C530—C531—H53B	109.5
N161—C162—C175	114.2 (16)	H53A—C531—H53B	109.5
C163—C162—C175	123.9 (18)	C530—C531—H53C	109.5
C164—C163—C162	120.3 (18)	H53A—C531—H53C	109.5
C164—C163—H163	119.8	H53B—C531—H53C	109.5
C162—C163—H163	119.8	N532—C533—C534	159 (5)
C163—C164—C165	118.3 (18)	N540—C541—C542	174 (4)
C163—C164—C157	122.3 (18)	C541—C542—H54A	109.5
C165—C164—C157	119.3 (18)	C541—C542—H54B	109.5
C166—C165—C164	117.2 (18)	H54A—C542—H54B	109.5
C166—C165—H165	121.4	C541—C542—H54C	109.5
C164—C165—H165	121.4	H54A—C542—H54C	109.5
N161—C166—C165	127.2 (18)	H54B—C542—H54C	109.5
N161—C166—H166	116.4	C544—N543—H54D	109.5
C165—C166—H166	116.4	C544—N543—H54E	109.5
N172—C173—C174	110.2 (19)	H54D—N543—H54E	109.5
N172—C173—H173	124.9	C544—N543—H54F	109.5
C174—C173—H173	124.9	H54D—N543—H54F	109.5
C173—C174—C175	103.3 (18)	H54E—N543—H54F	109.5
C173—C174—H174	128.4	N546—C548—C547	175 (7)
C175—C174—H174	128.4	N511—C511—C512	164 (5)
N171—C175—C174	110.3 (17)	N555—C555—C556	163 (10)
N171—C175—C162	119.2 (17)	N543—C544—C545	148 (5)

C35—N31—N32—C33	−0.2 (15)	C212—C213—C214—C217	−178.3 (14)
Co1—N31—N32—C33	−172.0 (12)	C213—C214—C215—C216	1 (3)
C35—N31—N32—C36	−177.1 (13)	C217—C214—C215—C216	−179.9 (15)
Co1—N31—N32—C36	11 (2)	C212—N211—C216—C215	1 (2)
C55—N51—N52—C53	0.0 (19)	Co4—N211—C216—C215	−170.8 (12)
Co3—N51—N52—C53	173.6 (14)	C214—C215—C216—N211	−2 (3)
C55—N51—N52—C47	179.7 (14)	C215—C214—C217—C221	78 (2)
Co3—N51—N52—C47	−7 (2)	C213—C214—C217—C221	−102.9 (19)
C105—N101—N102—C103	1.9 (17)	C214—C217—C221—C222	88 (2)
C106—N101—N102—C103	174.7 (13)	C214—C217—C221—C226	−89 (2)
C105—N101—N102—Co2	−169.6 (12)	C226—C221—C222—C223	−1 (3)
C106—N101—N102—Co2	3 (2)	C217—C221—C222—C223	−178.9 (16)
C125—N121—N122—C123	−1.1 (19)	C221—C222—C223—C224	3 (3)
C117—N121—N122—C123	178.9 (15)	C222—C223—C224—C225	−4 (3)
C125—N121—N122—Co3	−171.2 (14)	C223—C224—C225—C226	4 (3)
C117—N121—N122—Co3	9 (3)	C224—C225—C226—C221	−3 (3)
C175—N171—N172—C173	−2.0 (19)	C222—C221—C226—C225	2 (3)
Co3—N171—N172—C173	171.6 (14)	C217—C221—C226—C225	179.0 (17)
C175—N171—N172—C176	−178.1 (15)	C236—C231—C232—C233	2 (2)
Co3—N171—N172—C176	−5 (3)	C237—C231—C232—C233	−179.8 (15)
C195—N191—N192—C193	−3.3 (16)	C231—C232—C233—C234	−3 (3)
C187—N191—N192—C193	176.7 (13)	C232—C233—C234—C235	3 (3)
C195—N191—N192—Co4	175.0 (11)	C233—C234—C235—C236	−1 (3)
C187—N191—N192—Co4	−5 (2)	C234—C235—C236—C231	0 (3)
C255—N251—N252—C253	1.9 (17)	C232—C231—C236—C235	0 (3)
C256—N251—N252—C253	−177.1 (14)	C237—C231—C236—C235	−178.7 (15)
C255—N251—N252—Co4	−174.3 (13)	C236—C231—C237—C244	−83 (2)
C256—N251—N252—Co4	7 (2)	C232—C231—C237—C244	99.0 (19)
C275—N271—N272—C273	−1.3 (16)	C246—N241—C242—C243	2 (2)
Co1—N271—N272—C273	−171.0 (12)	Co4—N241—C242—C243	177.3 (13)
C275—N271—N272—C267	176.5 (13)	C246—N241—C242—C253	−175.4 (14)
Co1—N271—N272—C267	7 (2)	Co4—N241—C242—C253	−0.6 (18)
C325—N321—N322—C323	−0.2 (16)	N241—C242—C243—C244	−4 (3)
Co1—N321—N322—C323	179.1 (12)	C253—C242—C243—C244	173.9 (16)
C325—N321—N322—C326	178.1 (13)	C242—C243—C244—C245	2 (3)
Co1—N321—N322—C326	−3 (2)	C242—C243—C244—C237	−177.7 (16)
C345—N341—N342—C343	1.3 (17)	C231—C237—C244—C245	−100 (2)
Co2—N341—N342—C343	−173.8 (12)	C231—C237—C244—C243	80 (2)
C345—N341—N342—C337	−178.1 (13)	C243—C244—C245—C246	0 (3)
Co2—N341—N342—C337	7 (2)	C237—C244—C245—C246	−179.8 (16)
C395—N391—N392—C393	0.1 (18)	C242—N241—C246—C245	0 (2)
Co2—N391—N392—C393	−179.7 (14)	Co4—N241—C246—C245	−173.9 (12)
C395—N391—N392—C396	−178.7 (13)	C244—C245—C246—N241	−2 (3)
Co2—N391—N392—C396	1 (2)	N251—N252—C253—C254	−2.5 (19)
C415—N411—N412—C413	−0.6 (15)	Co4—N252—C253—C254	174.9 (12)
Co4—N411—N412—C413	−174.9 (11)	N251—N252—C253—C242	175.4 (14)
C415—N411—N412—C407	176.7 (12)	Co4—N252—C253—C242	−7.1 (19)
Co4—N411—N412—C407	3 (2)	N241—C242—C253—C254	−177.3 (18)
C16—C11—C12—C13	2 (2)	C243—C242—C253—C254	5 (3)
C17—C11—C12—C13	−178.1 (15)	N241—C242—C253—N252	5 (2)
C11—C12—C13—C14	−1 (3)	C243—C242—C253—N252	−172.7 (15)
C12—C13—C14—C15	1 (3)	N252—C253—C254—C255	2 (2)
C13—C14—C15—C16	−1 (3)	C242—C253—C254—C255	−175.5 (18)
C14—C15—C16—C11	1 (3)	N252—N251—C255—C254	−1 (2)
C12—C11—C16—C15	−2 (3)	C256—N251—C255—C254	178.3 (15)
C17—C11—C16—C15	178.1 (15)	C253—C254—C255—N251	−1 (2)
C12—C11—C17—C24	−95 (2)	C255—N251—C256—C261	82 (2)
C16—C11—C17—C24	85.0 (19)	N252—N251—C256—C261	−98.9 (17)
C26—N21—C22—C23	−2 (2)	C262—C261—C256—N251	2 (2)
Co1—N21—C22—C23	−169.9 (11)	C266—C261—C256—N251	−177.2 (13)
N21—C22—C23—C24	1 (2)	C266—C261—C262—C263	−2 (2)
C22—C23—C24—C25	−1 (2)	C256—C261—C262—C263	178.7 (14)
C22—C23—C24—C17	179.2 (14)	C261—C262—C263—C264	1 (2)
C11—C17—C24—C23	79 (2)	C262—C263—C264—C265	1 (2)
C11—C17—C24—C25	−100.6 (18)	C263—C264—C265—C266	−1 (2)
C23—C24—C25—C26	1 (2)	C264—C265—C266—C261	0 (2)
C17—C24—C25—C26	−179.2 (14)	C264—C265—C266—C267	−179.2 (14)
C22—N21—C26—C25	2 (2)	C262—C261—C266—C265	1 (2)
Co1—N21—C26—C25	171.2 (12)	C256—C261—C266—C265	−179.2 (13)
C22—N21—C26—C35	−175.3 (13)	C262—C261—C266—C267	−179.3 (14)
Co1—N21—C26—C35	−5.9 (16)	C256—C261—C266—C267	0 (2)
C24—C25—C26—N21	−1 (2)	C273—N272—C267—C266	70.0 (19)
C24—C25—C26—C35	175.4 (14)	N271—N272—C267—C266	−107.4 (15)
N31—N32—C33—C34	0.6 (17)	C265—C266—C267—N272	5 (2)
C36—N32—C33—C34	177.4 (13)	C261—C266—C267—N272	−174.8 (13)
N32—C33—C34—C35	−0.7 (17)	N271—N272—C273—C274	1.0 (18)
N32—N31—C35—C34	−0.2 (16)	C267—N272—C273—C274	−176.6 (13)
Co1—N31—C35—C34	174.2 (10)	N272—C273—C274—C275	−0.2 (18)
N32—N31—C35—C26	−179.3 (12)	N272—N271—C275—C274	1.2 (17)
Co1—N31—C35—C26	−4.8 (16)	Co1—N271—C275—C274	174.0 (11)
C33—C34—C35—N31	0.5 (17)	N272—N271—C275—C282	−176.0 (12)
C33—C34—C35—C26	179.4 (15)	Co1—N271—C275—C282	−3.2 (17)
N21—C26—C35—N31	7 (2)	C273—C274—C275—N271	−0.6 (18)
C25—C26—C35—N31	−169.9 (13)	C273—C274—C275—C282	176.0 (16)
N21—C26—C35—C34	−171.6 (15)	C286—N281—C282—C283	−4 (2)
C25—C26—C35—C34	11 (3)	Co1—N281—C282—C283	175.2 (12)
C33—N32—C36—C41	75 (2)	C286—N281—C282—C275	179.2 (13)
N31—N32—C36—C41	−108.8 (16)	Co1—N281—C282—C275	−2.1 (17)
N32—C36—C41—C46	−157.6 (15)	N271—C275—C282—N281	4 (2)
N32—C36—C41—C42	24 (2)	C274—C275—C282—N281	−173.0 (16)
C46—C41—C42—C43	0 (3)	N271—C275—C282—C283	−173.8 (14)
C36—C41—C42—C43	179.1 (16)	C274—C275—C282—C283	10 (3)
C41—C42—C43—C44	1 (3)	N281—C282—C283—C284	4 (2)
C42—C43—C44—C45	−1 (3)	C275—C282—C283—C284	−178.9 (15)
C43—C44—C45—C46	−1 (3)	C282—C283—C284—C285	−3 (2)
C42—C41—C46—C45	−2 (3)	C282—C283—C284—C287	179.3 (15)
C36—C41—C46—C45	179.3 (15)	C283—C284—C285—C286	1 (2)
C42—C41—C46—C47	−177.0 (16)	C287—C284—C285—C286	179.5 (15)
C36—C41—C46—C47	4 (3)	C282—N281—C286—C285	2 (2)
C44—C45—C46—C41	2 (3)	Co1—N281—C286—C285	−176.4 (11)
C44—C45—C46—C47	177.4 (16)	C284—C285—C286—N281	−1 (2)
C41—C46—C47—N52	−143.7 (16)	C285—C284—C287—C291	100 (2)
C45—C46—C47—N52	41 (2)	C283—C284—C287—C291	−82 (2)
C53—N52—C47—C46	55 (2)	C284—C287—C291—C292	78 (2)
N51—N52—C47—C46	−124.6 (16)	C284—C287—C291—C296	−100.0 (19)
N51—N52—C53—C54	−1 (2)	C296—C291—C292—C293	−1 (3)
C47—N52—C53—C54	179.4 (16)	C287—C291—C292—C293	−179.8 (16)
N52—C53—C54—C55	1 (2)	C291—C292—C293—C294	1 (3)
N52—N51—C55—C54	1.0 (19)	C292—C293—C294—C295	−1 (3)
Co3—N51—C55—C54	−174.7 (12)	C293—C294—C295—C296	2 (3)
N52—N51—C55—C62	−179.5 (14)	C294—C295—C296—C291	−2 (3)
Co3—N51—C55—C62	5 (2)	C292—C291—C296—C295	2 (3)
C53—C54—C55—N51	−2 (2)	C287—C291—C296—C295	−179.4 (16)
C53—C54—C55—C62	179.1 (19)	C306—C301—C302—C303	0 (3)
C66—N61—C62—C63	0 (2)	C307—C301—C302—C303	178.5 (16)
Co3—N61—C62—C63	178.9 (13)	C301—C302—C303—C304	−2 (3)
C66—N61—C62—C55	−178.0 (14)	C302—C303—C304—C305	3 (3)
Co3—N61—C62—C55	0.5 (19)	C303—C304—C305—C306	−4 (3)
N51—C55—C62—N61	−4 (2)	C304—C305—C306—C301	2 (3)
C54—C55—C62—N61	175.8 (18)	C302—C301—C306—C305	−1 (3)
N51—C55—C62—C63	178.0 (15)	C307—C301—C306—C305	−178.8 (16)
C54—C55—C62—C63	−3 (3)	C302—C301—C307—C314	84 (2)
N61—C62—C63—C64	1 (3)	C306—C301—C307—C314	−98 (2)
C55—C62—C63—C64	178.9 (16)	C316—N311—C312—C313	1 (2)
C62—C63—C64—C65	−2 (2)	Co1—N311—C312—C313	176.1 (12)
C62—C63—C64—C67	179.3 (15)	C316—N311—C312—C325	−178.3 (14)
C63—C64—C65—C66	3 (2)	Co1—N311—C312—C325	−3.4 (17)
C67—C64—C65—C66	−178.7 (15)	N311—C312—C313—C314	−3 (3)
C62—N61—C66—C65	0 (2)	C325—C312—C313—C314	176.7 (16)
Co3—N61—C66—C65	−178.0 (12)	C312—C313—C314—C315	3 (2)
C64—C65—C66—N61	−2 (3)	C312—C313—C314—C307	−175.8 (15)
C63—C64—C67—C71	−119.8 (18)	C301—C307—C314—C315	70 (2)
C65—C64—C67—C71	62 (2)	C301—C307—C314—C313	−111.6 (19)
C64—C67—C71—C76	87 (2)	C313—C314—C315—C316	−1 (2)
C64—C67—C71—C72	−93.1 (19)	C307—C314—C315—C316	177.4 (15)
C76—C71—C72—C73	1 (3)	C312—N311—C316—C315	0 (2)
C67—C71—C72—C73	−178.9 (15)	Co1—N311—C316—C315	−173.8 (12)
C71—C72—C73—C74	−2 (3)	C314—C315—C316—N311	−1 (2)
C72—C73—C74—C75	2 (3)	N321—N322—C323—C324	−0.8 (17)
C73—C74—C75—C76	−1 (3)	C326—N322—C323—C324	−179.0 (14)
C74—C75—C76—C71	0 (3)	N322—C323—C324—C325	1.4 (18)
C72—C71—C76—C75	−1 (3)	N322—N321—C325—C324	1.1 (18)
C67—C71—C76—C75	179.7 (15)	Co1—N321—C325—C324	−178.4 (10)
C86—C81—C82—C83	1 (3)	N322—N321—C325—C312	178.0 (14)
C87—C81—C82—C83	−177.9 (18)	Co1—N321—C325—C312	−1.5 (19)
C81—C82—C83—C84	2 (3)	C323—C324—C325—N321	−1.6 (19)
C82—C83—C84—C85	−3 (3)	C323—C324—C325—C312	−178.0 (17)
C83—C84—C85—C86	1 (3)	N311—C312—C325—N321	3 (2)
C82—C81—C86—C85	−3 (3)	C313—C312—C325—N321	−176.2 (15)
C87—C81—C86—C85	176.1 (17)	N311—C312—C325—C324	179.5 (16)
C84—C85—C86—C81	2 (3)	C313—C312—C325—C324	0 (3)
C82—C81—C87—C94	−87 (2)	N321—N322—C326—C331	−93.5 (17)
C86—C81—C87—C94	94 (2)	C323—N322—C326—C331	84.5 (19)
C96—N91—C92—C93	0 (2)	C336—C331—C326—N322	177.3 (14)
Co2—N91—C92—C93	−178.3 (12)	C332—C331—C326—N322	−2 (2)
N91—C92—C93—C94	0 (3)	C336—C331—C332—C333	1 (2)
C92—C93—C94—C95	−1 (3)	C326—C331—C332—C333	179.7 (14)
C92—C93—C94—C87	178.8 (16)	C331—C332—C333—C334	−1 (2)
C81—C87—C94—C93	71 (2)	C332—C333—C334—C335	2 (2)
C81—C87—C94—C95	−108.7 (19)	C333—C334—C335—C336	−2 (2)
C93—C94—C95—C96	3 (3)	C334—C335—C336—C331	1 (2)
C87—C94—C95—C96	−177.6 (15)	C334—C335—C336—C337	179.8 (14)
C92—N91—C96—C95	1 (2)	C332—C331—C336—C335	−1 (2)
Co2—N91—C96—C95	179.8 (12)	C326—C331—C336—C335	−179.7 (14)
C92—N91—C96—C103	−179.5 (14)	C332—C331—C336—C337	−179.5 (14)
Co2—N91—C96—C103	−1.0 (18)	C326—C331—C336—C337	2 (2)
C94—C95—C96—N91	−3 (3)	C343—N342—C337—C336	82.8 (19)
C94—C95—C96—C103	178.2 (16)	N341—N342—C337—C336	−97.9 (16)
N101—N102—C103—C104	0.8 (18)	C335—C336—C337—N342	1 (2)
Co2—N102—C103—C104	175.1 (11)	C331—C336—C337—N342	179.4 (14)
N101—N102—C103—C96	−180.0 (14)	N341—N342—C343—C344	−1.6 (18)
Co2—N102—C103—C96	−5.7 (18)	C337—N342—C343—C344	177.7 (14)
N91—C96—C103—N102	5 (2)	N342—C343—C344—C345	1.2 (19)
C95—C96—C103—N102	−176.1 (15)	N342—N341—C345—C344	−0.4 (18)
N91—C96—C103—C104	−176.2 (16)	Co2—N341—C345—C344	176.1 (11)
C95—C96—C103—C104	3 (3)	N342—N341—C345—C352	−178.5 (14)
N102—C103—C104—C105	−2.9 (19)	Co2—N341—C345—C352	−2.0 (19)
C96—C103—C104—C105	177.9 (16)	C343—C344—C345—N341	−1 (2)
N102—N101—C105—C104	−3.7 (18)	C343—C344—C345—C352	177.3 (17)
C106—N101—C105—C104	−176.2 (14)	C356—N351—C352—C353	2 (2)
C103—C104—C105—N101	3.9 (18)	Co2—N351—C352—C353	176.4 (13)
C105—N101—C106—C111	66 (2)	C356—N351—C352—C345	−177.1 (14)
N102—N101—C106—C111	−105.7 (16)	Co2—N351—C352—C345	−2.3 (18)
C116—C111—C106—N101	−162.1 (15)	N341—C345—C352—N351	3 (2)
C112—C111—C106—N101	18 (2)	C344—C345—C352—N351	−174.9 (16)
C116—C111—C112—C113	0 (3)	N341—C345—C352—C353	−175.9 (16)
C106—C111—C112—C113	−179.7 (16)	C344—C345—C352—C353	6 (3)
C111—C112—C113—C114	4 (3)	N351—C352—C353—C354	−1 (3)
C112—C113—C114—C115	−5 (3)	C345—C352—C353—C354	177.8 (16)
C113—C114—C115—C116	3 (3)	C352—C353—C354—C355	0 (3)
C114—C115—C116—C111	1 (3)	C352—C353—C354—C357	−178.1 (16)
C114—C115—C116—C117	178.9 (15)	C353—C354—C355—C356	0 (3)
C112—C111—C116—C115	−3 (3)	C357—C354—C355—C356	178.0 (17)
C106—C111—C116—C115	177.1 (16)	C352—N351—C356—C355	−2 (2)
C112—C111—C116—C117	179.8 (15)	Co2—N351—C356—C355	−176.0 (13)
C106—C111—C116—C117	−1 (2)	C354—C355—C356—N351	1 (3)
C125—N121—C117—C116	66 (2)	C353—C354—C357—C361	−99 (2)
N122—N121—C117—C116	−114.1 (17)	C355—C354—C357—C361	83 (2)
C115—C116—C117—N121	24 (2)	C353—C354—C357—C31B	77 (2)
C111—C116—C117—N121	−157.9 (15)	C355—C354—C357—C31B	−101 (2)
N121—N122—C123—C124	2 (2)	C354—C357—C361—C362	73 (3)
Co3—N122—C123—C124	175.6 (13)	C354—C357—C361—C366	−104 (2)
N121—N122—C123—C132	179.0 (16)	C366—C361—C362—C363	−4 (4)
Co3—N122—C123—C132	−8 (2)	C357—C361—C362—C363	178.3 (19)
N122—C123—C124—C125	−3 (2)	C361—C362—C363—C364	−4 (4)
C132—C123—C124—C125	−179 (2)	C362—C363—C364—C365	5 (4)
N122—N121—C125—C124	−1 (2)	C363—C364—C365—C366	1 (4)
C117—N121—C125—C124	179.4 (17)	C362—C361—C366—C365	9 (3)
C123—C124—C125—N121	2 (2)	C357—C361—C366—C365	−172.9 (19)
C136—N131—C132—C133	1 (3)	C364—C365—C366—C361	−9 (3)
Co3—N131—C132—C133	175.9 (15)	C354—C357—C31B—C32B	−111 (2)
C136—N131—C132—C123	−178.4 (15)	C354—C357—C31B—C36B	75 (3)
Co3—N131—C132—C123	−3 (2)	C36B—C31B—C32B—C33B	0.0
N122—C123—C132—N131	7 (3)	C357—C31B—C32B—C33B	−175 (3)
C124—C123—C132—N131	−176.6 (19)	C31B—C32B—C33B—C99B	0.0
N122—C123—C132—C133	−171.7 (17)	C32B—C33B—C99B—C35B	0.0
C124—C123—C132—C133	4 (3)	C33B—C99B—C35B—C36B	0.0
N131—C132—C133—C134	−1 (3)	C99B—C35B—C36B—C31B	0.0
C123—C132—C133—C134	178.1 (18)	C32B—C31B—C36B—C35B	0.0
C132—C133—C134—C135	0 (3)	C357—C31B—C36B—C35B	175 (3)
C132—C133—C134—C137	−175.7 (18)	C376—C371—C372—C373	0 (3)
C133—C134—C135—C136	1 (3)	C377—C371—C372—C373	−178.0 (18)
C137—C134—C135—C136	176.7 (16)	C371—C372—C373—C374	−1 (3)
C132—N131—C136—C135	0 (2)	C372—C373—C374—C375	2 (3)
Co3—N131—C136—C135	−174.5 (13)	C373—C374—C375—C376	−3 (3)
C134—C135—C136—N131	−1 (3)	C374—C375—C376—C371	3 (3)
C133—C134—C137—C141	−109 (2)	C372—C371—C376—C375	−1 (3)
C135—C134—C137—C141	75 (2)	C377—C371—C376—C375	177.1 (18)
C134—C137—C141—C142	−99.5 (16)	C376—C371—C377—C384	99 (2)
C134—C137—C141—C146	84.2 (19)	C372—C371—C377—C384	−83 (2)
C146—C141—C142—C143	0.0	C386—N381—C382—C383	−2 (2)
C137—C141—C142—C143	−176.8 (14)	Co2—N381—C382—C383	174.7 (13)
C141—C142—C143—C144	0.0	C386—N381—C382—C395	−177.8 (15)
C142—C143—C144—C145	0.0	Co2—N381—C382—C395	−1.5 (19)
C143—C144—C145—C146	0.0	N381—C382—C383—C384	1 (3)
C144—C145—C146—C141	0.0	C395—C382—C383—C384	176.9 (17)
C142—C141—C146—C145	0.0	C382—C383—C384—C385	−1 (3)
C137—C141—C146—C145	176.0 (17)	C382—C383—C384—C377	−175.3 (16)
C156—C151—C152—C153	1 (3)	C371—C377—C384—C385	81 (2)
C157—C151—C152—C153	179.4 (18)	C371—C377—C384—C383	−105 (2)
C151—C152—C153—C154	−3 (3)	C383—C384—C385—C386	2 (3)
C152—C153—C154—C155	4 (3)	C377—C384—C385—C386	176.3 (17)
C153—C154—C155—C156	−3 (3)	C382—N381—C386—C385	3 (3)
C152—C151—C156—C155	−1 (3)	Co2—N381—C386—C385	−173.2 (13)
C157—C151—C156—C155	−178.4 (18)	C384—C385—C386—N381	−3 (3)
C154—C155—C156—C151	1 (3)	N391—N392—C393—C394	−1 (2)
C156—C151—C157—C164	−105 (2)	C396—N392—C393—C394	178.0 (15)
C152—C151—C157—C164	77 (2)	N392—C393—C394—C395	1 (2)
C166—N161—C162—C163	−3 (2)	N392—N391—C395—C394	0.5 (18)
Co3—N161—C162—C163	176.8 (14)	Co2—N391—C395—C394	−179.6 (11)
C166—N161—C162—C175	−179.8 (15)	N392—N391—C395—C382	178.6 (14)
Co3—N161—C162—C175	0 (2)	Co2—N391—C395—C382	−1.5 (19)
N161—C162—C163—C164	1 (3)	C393—C394—C395—N391	−1 (2)
C175—C162—C163—C164	177.9 (18)	C393—C394—C395—C382	−178.7 (18)
C162—C163—C164—C165	2 (3)	N381—C382—C395—N391	2 (2)
C162—C163—C164—C157	177.8 (17)	C383—C382—C395—N391	−174.2 (16)
C151—C157—C164—C163	−89 (2)	N381—C382—C395—C394	179.7 (17)
C151—C157—C164—C165	87 (2)	C383—C382—C395—C394	3 (3)
C163—C164—C165—C166	−4 (3)	C393—N392—C396—C401	85 (2)
C157—C164—C165—C166	−179.4 (17)	N391—N392—C396—C401	−96.0 (17)
C162—N161—C166—C165	1 (3)	N392—C396—C401—C402	9 (2)
Co3—N161—C166—C165	−178.3 (14)	N392—C396—C401—C406	−172.2 (14)
C164—C165—C166—N161	2 (3)	C406—C401—C402—C403	−1 (2)
N171—N172—C173—C174	2 (2)	C396—C401—C402—C403	177.9 (15)
C176—N172—C173—C174	177.7 (17)	C401—C402—C403—C404	−1 (3)
N172—C173—C174—C175	−1 (2)	C402—C403—C404—C405	2 (3)
N172—N171—C175—C174	1 (2)	C403—C404—C405—C406	−1 (2)
Co3—N171—C175—C174	−174.3 (12)	C404—C405—C406—C401	0 (2)
N172—N171—C175—C162	178.4 (16)	C404—C405—C406—C407	179.1 (15)
Co3—N171—C175—C162	3 (2)	C402—C401—C406—C405	1 (2)
C173—C174—C175—N171	0 (2)	C396—C401—C406—C405	−177.6 (14)
C173—C174—C175—C162	−177 (2)	C402—C401—C406—C407	−177.9 (15)
N161—C162—C175—N171	−2 (3)	C396—C401—C406—C407	3 (2)
C163—C162—C175—N171	−178.7 (17)	C413—N412—C407—C406	71 (2)
N161—C162—C175—C174	174.7 (18)	N411—N412—C407—C406	−105.8 (15)
C163—C162—C175—C174	−2 (3)	C405—C406—C407—N412	10 (2)
C173—N172—C176—C181	77 (2)	C401—C406—C407—N412	−171.0 (14)
N171—N172—C176—C181	−107.3 (17)	N411—N412—C413—C414	0.0 (17)
N172—C176—C181—C186	−139.8 (18)	C407—N412—C413—C414	−177.2 (13)
N172—C176—C181—C182	38 (2)	N412—C413—C414—C415	0.6 (17)
C186—C181—C182—C183	0 (3)	N412—N411—C415—C414	1.0 (16)
C176—C181—C182—C183	−177.6 (17)	Co4—N411—C415—C414	177.2 (10)
C181—C182—C183—C184	2 (3)	N412—N411—C415—C422	−177.3 (12)
C182—C183—C184—C185	−3 (3)	Co4—N411—C415—C422	−1.2 (17)
C183—C184—C185—C186	2 (3)	C413—C414—C415—N411	−1.1 (18)
C182—C181—C186—C185	−2 (3)	C413—C414—C415—C422	177.0 (16)
C176—C181—C186—C185	176.3 (16)	C426—N421—C422—C423	1 (2)
C182—C181—C186—C187	−177.2 (16)	Co4—N421—C422—C423	177.7 (12)
C176—C181—C186—C187	1 (3)	C426—N421—C422—C415	177.5 (13)
C184—C185—C186—C181	0 (3)	Co4—N421—C422—C415	−5.7 (17)
C184—C185—C186—C187	176.4 (16)	N411—C415—C422—N421	5 (2)
C195—N191—C187—C186	54 (2)	C414—C415—C422—N421	−173.4 (15)
N192—N191—C187—C186	−125.7 (15)	N411—C415—C422—C423	−178.9 (14)
C181—C186—C187—N191	−134.5 (18)	C414—C415—C422—C423	3 (3)
C185—C186—C187—N191	50 (2)	N421—C422—C423—C424	−1 (3)
N191—N192—C193—C194	2.9 (16)	C415—C422—C423—C424	−177.5 (15)
Co4—N192—C193—C194	−175.9 (10)	C422—C423—C424—C425	2 (3)
N191—N192—C193—C212	−177.0 (13)	C422—C423—C424—C427	−177.4 (16)
Co4—N192—C193—C212	4.2 (17)	C423—C424—C425—C426	−2 (3)
N192—C193—C194—C195	−1.6 (18)	C427—C424—C425—C426	177.2 (16)
C212—C193—C194—C195	178.3 (17)	C422—N421—C426—C425	−1 (2)
N192—N191—C195—C194	2.4 (18)	Co4—N421—C426—C425	−177.4 (12)
C187—N191—C195—C194	−177.7 (14)	C424—C425—C426—N421	1 (3)
C193—C194—C195—N191	−0.4 (18)	C425—C424—C427—C431	72 (2)
C216—N211—C212—C213	1 (2)	C423—C424—C427—C431	−109 (2)
Co4—N211—C212—C213	173.7 (12)	C424—C427—C431—C436	87 (2)
C216—N211—C212—C193	−177.6 (14)	C424—C427—C431—C432	−94 (2)
Co4—N211—C212—C193	−5.3 (17)	C436—C431—C432—C433	1 (3)
N192—C193—C212—N211	1 (2)	C427—C431—C432—C433	−178.2 (18)
C194—C193—C212—N211	−179.1 (16)	C431—C432—C433—C434	−2 (3)
N192—C193—C212—C213	−178.2 (14)	C432—C433—C434—C435	1 (4)
C194—C193—C212—C213	2 (3)	C433—C434—C435—C436	−1 (4)
N211—C212—C213—C214	−2 (2)	C434—C435—C436—C431	0 (3)
C193—C212—C213—C214	177.0 (15)	C432—C431—C436—C435	0 (3)
C212—C213—C214—C215	1 (2)	C427—C431—C436—C435	179 (2)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
C36—H36A···O2	0.99	2.40	3.179 (19)	135
C36—H36B···N321	0.99	2.61	3.45 (2)	143
C47—H47A···N171	0.99	2.36	3.30 (2)	159
C47—H47A···N172	0.99	2.60	3.54 (2)	158
C47—H47B···O4	0.99	2.28	3.22 (2)	160
C256—H25A···O2	0.99	2.63	3.259 (19)	121
C267—H26A···O1	0.99	2.54	3.24 (2)	128
C267—H26B···N31	0.99	2.57	3.448 (19)	148
C274—H274···N523ⁱ	0.95	2.40	3.34 (2)	169
C286—H286···N311	0.95	2.69	3.25 (2)	118
C326—H32A···O4	0.99	2.65	3.265 (19)	120
C326—H32B···N271	0.99	2.65	3.409 (19)	133
C337—H33A···O1	0.99	2.49	3.097 (19)	119
C337—H33B···N102	0.99	2.69	3.46 (2)	135
C356—H356···N381	0.95	2.69	3.26 (2)	119
C393—H393···N555	0.95	2.49	3.36 (3)	152
C396—H39A···O3	0.99	2.44	3.206 (19)	133
C396—H39B···N341	0.99	2.69	3.43 (2)	132
C407—H40A···O1	0.99	2.42	3.23 (2)	139

Symmetry code: (i) −x+3/2, −y+1, z+1/2.

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Synthesis and crystal structure of an M4L6 tetra­hedral cage with outward-facing pockets from a substituted pyrazol­yl–pyridine ligand

Supporting information

Synthesis and crystal structure of an M₄L₆ tetrahedral cage with outward-facing pockets from a substituted pyrazolyl–pyridine ligand