Synthesis and crystal structures of a family of bimetallic com­plexes with phenyl-substituted bridging tetra­oxo­lene ligands

Seven dinuclear metal com­plexes and one trinuclear metal com­plex have been synthesized using the redox-active diphenyl-substituted tetra­oxo­lene 2,5-di­hy­droxy-3,6-di­phenyl-1,4-ben­zo­qui­none (H₂Ph₂dhbq, C₁₈H₁₂O₄) as a bridging ligand and tris­[(pyridin-2-yl)meth­yl]amine (TPA, C₁₈H₁₈N₄) as a tetra­dentate terminal ligand. Single-crystal X-ray dif­fraction data confirm the final redox states of all com­ponents, revealing both expected and unexpected redox behavior across the eight reported com­plexes. Metal com­plexes with the formula [M^II₂(Ph₂dhbq²⁻)(TPA)₂]²⁺ can be synthesized from Mn, Fe, Co, Ni, Zn, and Ru, using either the oxidized ligand H₂Ph₂dhbq or a combination of the reduced ligand H₄Ph₂dhbq and an in-situ oxidant. Additionally, switching to Group 13 elements, such as Ga, facilitates the formation of the related [M^III₂(Ph₂dhbq⁴⁻)(TPA)₂]²⁺ com­plex, wherein the ligand remains in its initial reduced state.

Computing details

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}iron(II) bis(tetrafluoroborate) (Fe2TPA2Ph2dhbqBF42)

Crystal data

[Fe2(C18H10O4)(C18H18N4)2](BF4)2	Z = 2
Mr = 1156.31	F(000) = 1184
Triclinic, P1	Dx = 1.512 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.599 (1) Å	Cell parameters from 2299 reflections
b = 13.9435 (15) Å	θ = 2.2–20.5°
c = 18.859 (2) Å	µ = 0.66 mm^−1
α = 83.672 (7)°	T = 100 K
β = 74.388 (7)°	Flake, grey
γ = 71.152 (7)°	0.14 × 0.08 × 0.03 mm
V = 2539.6 (5) Å^3

Data collection

Bruker APEXII diffractometer	8358 independent reflections
Radiation source: sealed x-ray tube	3574 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.155
φ or ω oscillation scans	θmax = 24.4°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −12→12
Tmin = 0.666, Tmax = 0.745	k = −16→16
16692 measured reflections	l = −21→21

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.064	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.141	H-atom parameters constrained
S = 0.93	w = 1/[σ^2(Fo^2) + (0.0476P)^2] where P = (Fo^2 + 2Fc^2)/3
8358 reflections	(Δ/σ)max = 0.01
808 parameters	Δρmax = 0.42 e Å^−3
312 restraints	Δρmin = −0.49 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
N1	0.2124 (6)	0.2476 (4)	0.6733 (3)	0.0497 (17)
C1	0.1380 (8)	0.2237 (5)	0.7479 (3)	0.066 (3)
H1A	0.1815	0.1524	0.7618	0.08*
H1B	0.143	0.268	0.784	0.08*
C2	−0.0063 (9)	0.2393 (6)	0.7495 (5)	0.069 (3)
C3	−0.1118 (10)	0.2609 (6)	0.8135 (4)	0.082 (3)
H3	−0.0931	0.2695	0.8585	0.098*
C4	−0.2412 (10)	0.2694 (7)	0.8109 (5)	0.097 (3)
H4	−0.3136	0.2841	0.8545	0.116*
C5	−0.2698 (8)	0.2569 (6)	0.7455 (5)	0.087 (3)
H5	−0.3601	0.2614	0.7435	0.105*
C6	−0.1594 (8)	0.2373 (5)	0.6824 (4)	0.072 (3)
H6	−0.1766	0.2305	0.6366	0.086*
N2	−0.0304 (6)	0.2280 (4)	0.6847 (3)	0.0543 (18)
C7	0.1704 (7)	0.3571 (5)	0.6580 (3)	0.051 (2)
H7A	0.2246	0.3883	0.6782	0.061*
H7B	0.0721	0.387	0.6829	0.061*
C8	0.1916 (6)	0.3806 (5)	0.5769 (3)	0.0374 (18)
C9	0.2163 (6)	0.4691 (5)	0.5461 (4)	0.0416 (19)
H9	0.2217	0.5171	0.5764	0.05*
C10	0.2331 (7)	0.4879 (5)	0.4715 (4)	0.051 (2)
H10	0.2495	0.5488	0.4495	0.061*
C11	0.2255 (7)	0.4161 (5)	0.4300 (4)	0.052 (2)
H11	0.2396	0.4258	0.3782	0.062*
C12	0.1976 (6)	0.3299 (5)	0.4636 (4)	0.044 (2)
H12	0.1878	0.2827	0.4344	0.053*
N3	0.1836 (5)	0.3101 (4)	0.5362 (3)	0.0365 (14)
C13	0.3626 (8)	0.2046 (5)	0.6601 (4)	0.059 (2)
H13A	0.39	0.2103	0.7053	0.071*
H13B	0.4068	0.2445	0.6203	0.071*
C14	0.4131 (7)	0.0963 (5)	0.6392 (3)	0.043 (2)
C15	0.5334 (7)	0.0293 (6)	0.6509 (4)	0.053 (2)
H15	0.5848	0.0496	0.6773	0.064*
C16	0.5794 (6)	−0.0666 (6)	0.6245 (3)	0.045 (2)
H16	0.6637	−0.1126	0.6315	0.054*
C17	0.5027 (6)	−0.0962 (5)	0.5876 (3)	0.0397 (19)
H17	0.5323	−0.1626	0.5689	0.048*
C18	0.3818 (7)	−0.0266 (6)	0.5787 (3)	0.043 (2)
H18	0.3281	−0.0468	0.5538	0.052*
N4	0.3348 (5)	0.0694 (4)	0.6035 (3)	0.0346 (14)
N5	0.2618 (9)	0.7884 (8)	0.7753 (5)	0.030 (2)	0.515 (3)
C28	0.2722 (16)	0.7355 (9)	0.7096 (7)	0.043 (3)	0.515 (3)
H28A	0.1794	0.7512	0.701	0.051*	0.515 (3)
H28B	0.3304	0.7606	0.6662	0.051*	0.515 (3)
C29	0.3295 (9)	0.6282 (5)	0.7171 (5)	0.040 (3)	0.515 (3)
C30	0.4065 (10)	0.5628 (8)	0.6596 (4)	0.061 (4)	0.515 (3)
H30	0.4305	0.5893	0.611	0.074*	0.515 (3)
C31	0.4484 (9)	0.4588 (7)	0.6734 (5)	0.059 (4)	0.515 (3)
H31	0.501	0.4141	0.6341	0.071*	0.515 (3)
C32	0.4134 (8)	0.4201 (5)	0.7445 (5)	0.042 (3)	0.515 (3)
H32	0.442	0.349	0.7539	0.051*	0.515 (3)
C33	0.3364 (8)	0.4855 (6)	0.8020 (4)	0.039 (3)	0.515 (3)
H33	0.3125	0.459	0.8506	0.047*	0.515 (3)
N6	0.2945 (8)	0.5895 (6)	0.7883 (4)	0.028 (2)	0.515 (3)
C34	0.3994 (12)	0.7861 (13)	0.7778 (8)	0.032 (4)	0.515 (3)
H34A	0.4229	0.8437	0.7477	0.038*	0.515 (3)
H34B	0.4671	0.7227	0.7558	0.038*	0.515 (3)
C35	0.410 (3)	0.792 (2)	0.8547 (10)	0.031 (4)	0.515 (3)
C36	0.478 (2)	0.8523 (16)	0.8739 (9)	0.041 (4)	0.515 (3)
H36	0.5086	0.9004	0.8397	0.049*	0.515 (3)
C37	0.5003 (14)	0.8405 (11)	0.9431 (8)	0.043 (4)	0.515 (3)
H37	0.554	0.8757	0.9558	0.051*	0.515 (3)
C38	0.4435 (16)	0.7768 (12)	0.9948 (9)	0.041 (4)	0.515 (3)
H38	0.4556	0.7688	1.0434	0.049*	0.515 (3)
C39	0.369 (6)	0.725 (5)	0.9731 (17)	0.035 (2)	0.515 (3)
H39	0.3297	0.6818	1.0081	0.042*	0.515 (3)
N7	0.349 (2)	0.7335 (17)	0.9051 (9)	0.021 (3)	0.515 (3)
C40	0.1665 (12)	0.8930 (9)	0.7776 (7)	0.049 (3)	0.515 (3)
H40A	0.2208	0.941	0.7693	0.058*	0.515 (3)
H40B	0.1212	0.9032	0.7366	0.058*	0.515 (3)
C41	0.0596 (8)	0.9177 (6)	0.8469 (4)	0.040 (3)	0.515 (3)
C42	−0.0267 (11)	1.0155 (5)	0.8641 (5)	0.079 (4)	0.515 (3)
H42	−0.0136	1.0709	0.832	0.094*	0.515 (3)
C43	−0.1322 (11)	1.0322 (6)	0.9282 (6)	0.104 (6)	0.515 (3)
H43	−0.1912	1.0991	0.9399	0.125*	0.515 (3)
C44	−0.1513 (11)	0.9512 (7)	0.9751 (5)	0.089 (5)	0.515 (3)
H44	−0.2234	0.9627	1.019	0.107*	0.515 (3)
C45	−0.0650 (10)	0.8535 (6)	0.9580 (4)	0.048 (3)	0.515 (3)
H45	−0.0781	0.7981	0.9901	0.058*	0.515 (3)
N8	0.0404 (9)	0.8367 (5)	0.8939 (4)	0.028 (2)	0.515 (3)
N5B	0.2149 (10)	0.8443 (8)	0.8106 (6)	0.030 (2)	0.485 (3)
C28B	0.1877 (14)	0.8277 (9)	0.7418 (6)	0.043 (3)	0.485 (3)
H28C	0.0877	0.8413	0.7484	0.051*	0.485 (3)
H28D	0.2191	0.8743	0.7027	0.051*	0.485 (3)
C29B	0.2604 (11)	0.7236 (5)	0.7207 (5)	0.040 (3)	0.485 (3)
C30B	0.3216 (11)	0.6930 (8)	0.6484 (4)	0.061 (4)	0.485 (3)
H30B	0.3169	0.7417	0.6091	0.074*	0.485 (3)
C31B	0.3896 (11)	0.5911 (9)	0.6339 (4)	0.059 (4)	0.485 (3)
H31B	0.4315	0.5702	0.5845	0.071*	0.485 (3)
C32B	0.3965 (10)	0.5198 (6)	0.6915 (6)	0.042 (3)	0.485 (3)
H32B	0.443	0.4502	0.6815	0.051*	0.485 (3)
C33B	0.3353 (9)	0.5505 (6)	0.7637 (5)	0.039 (3)	0.485 (3)
H33B	0.34	0.5018	0.8031	0.047*	0.485 (3)
N6B	0.2673 (9)	0.6524 (6)	0.7783 (4)	0.028 (2)	0.485 (3)
C34B	0.3613 (12)	0.8340 (13)	0.8006 (8)	0.032 (4)	0.485 (3)
H34C	0.3775	0.8996	0.7828	0.038*	0.485 (3)
H34D	0.4184	0.7828	0.7631	0.038*	0.485 (3)
C35B	0.403 (3)	0.803 (3)	0.8720 (11)	0.031 (4)	0.485 (3)
C36B	0.514 (2)	0.8251 (17)	0.8836 (10)	0.041 (4)	0.485 (3)
H36B	0.5622	0.8623	0.8473	0.049*	0.485 (3)
C37B	0.5535 (15)	0.7931 (12)	0.9481 (8)	0.043 (4)	0.485 (3)
H37B	0.6261	0.811	0.9581	0.051*	0.485 (3)
C38B	0.4855 (17)	0.7338 (13)	0.9989 (9)	0.041 (4)	0.485 (3)
H38B	0.5155	0.7054	1.0419	0.049*	0.485 (3)
C39B	0.373 (6)	0.718 (5)	0.984 (2)	0.035 (2)	0.485 (3)
H39B	0.3198	0.6847	1.0206	0.042*	0.485 (3)
N7B	0.332 (2)	0.7474 (19)	0.9208 (10)	0.021 (3)	0.485 (3)
C40B	0.1264 (12)	0.9392 (10)	0.8464 (8)	0.049 (3)	0.485 (3)
H40C	0.1005	0.9906	0.808	0.058*	0.485 (3)
H40D	0.1799	0.9637	0.872	0.058*	0.485 (3)
C41B	0.0005 (8)	0.9315 (7)	0.8997 (5)	0.040 (3)	0.485 (3)
C42B	−0.1163 (11)	1.0135 (6)	0.9224 (7)	0.079 (4)	0.485 (3)
H42B	−0.1198	1.0789	0.9009	0.094*	0.485 (3)
C43B	−0.2279 (10)	0.9999 (7)	0.9766 (7)	0.104 (6)	0.485 (3)
H43B	−0.3077	1.056	0.9921	0.125*	0.485 (3)
C44B	−0.2228 (9)	0.9042 (8)	1.0081 (6)	0.089 (5)	0.485 (3)
H44B	−0.2991	0.8948	1.0451	0.107*	0.485 (3)
C45B	−0.1060 (10)	0.8221 (6)	0.9853 (5)	0.048 (3)	0.485 (3)
H45B	−0.1025	0.7567	1.0068	0.058*	0.485 (3)
N8B	0.0056 (8)	0.8357 (6)	0.9311 (5)	0.028 (2)	0.485 (3)
C19	0.0613 (5)	0.0782 (5)	0.4919 (3)	0.0282 (16)
C20	0.0255 (5)	0.0208 (4)	0.5648 (3)	0.0254 (15)
C21	−0.0376 (5)	−0.0550 (4)	0.5713 (3)	0.0224 (15)
C22	−0.0750 (5)	−0.1087 (5)	0.6421 (3)	0.0252 (16)
C23	−0.1491 (6)	−0.0553 (5)	0.7058 (3)	0.0328 (17)
H23	−0.1738	0.0166	0.7039	0.039*
C24	−0.1880 (6)	−0.1046 (6)	0.7726 (4)	0.0452 (19)
H24	−0.2408	−0.0669	0.8154	0.054*
C25	−0.1481 (7)	−0.2100 (6)	0.7752 (4)	0.050 (2)
H25	−0.1731	−0.2449	0.8204	0.06*
C26	−0.0726 (6)	−0.2641 (5)	0.7128 (4)	0.0423 (19)
H26	−0.0454	−0.3361	0.7154	0.051*
C27	−0.0357 (6)	−0.2145 (5)	0.6460 (3)	0.0348 (18)
H27	0.0162	−0.2526	0.6032	0.042*
C46	0.0078 (5)	0.5643 (4)	0.9366 (3)	0.0224 (15)
C47	0.0957 (5)	0.5534 (4)	0.9906 (3)	0.0213 (15)
C48	0.0869 (5)	0.4916 (4)	1.0526 (3)	0.0209 (15)
C49	0.1704 (6)	0.4845 (4)	1.1054 (3)	0.0226 (15)
C50	0.3083 (6)	0.4787 (5)	1.0825 (3)	0.0343 (17)
H50	0.351	0.4784	1.0313	0.041*
C51	0.3854 (6)	0.4733 (4)	1.1324 (4)	0.0344 (17)
H51	0.4799	0.469	1.1153	0.041*
C52	0.3252 (6)	0.4741 (5)	1.2069 (4)	0.0418 (19)
H52	0.3775	0.4698	1.2416	0.05*
C53	0.1877 (6)	0.4812 (5)	1.2301 (3)	0.0429 (19)
H53	0.145	0.4825	1.2813	0.052*
C54	0.1111 (6)	0.4865 (4)	1.1807 (3)	0.0305 (17)
H54	0.0164	0.4915	1.1983	0.037*
B2B	0.3449 (15)	0.3062 (11)	0.8600 (8)	0.038 (5)	0.434 (4)
F5B	0.3871 (7)	0.3718 (6)	0.8933 (4)	0.039 (2)	0.434 (4)
F6B	0.3660 (7)	0.3289 (6)	0.7860 (4)	0.037 (2)	0.434 (4)
F8B	0.2082 (8)	0.3183 (7)	0.8910 (4)	0.049 (3)	0.434 (4)
F7B	0.4219 (10)	0.2090 (8)	0.8701 (6)	0.044 (3)	0.434 (4)
B2	0.3928 (16)	0.1454 (13)	0.8700 (8)	0.065 (6)	0.566 (4)
F5	0.4707 (8)	0.0798 (6)	0.9132 (4)	0.088 (3)	0.566 (4)
F6	0.4745 (11)	0.1856 (10)	0.8164 (6)	0.129 (5)	0.566 (4)
F7	0.2942 (10)	0.2216 (9)	0.9126 (6)	0.112 (4)	0.566 (4)
F8	0.3344 (8)	0.0937 (6)	0.8375 (4)	0.086 (3)	0.566 (4)
O1	0.1144 (4)	0.1473 (3)	0.4970 (2)	0.0342 (11)
O2	0.0630 (4)	0.0446 (3)	0.6169 (2)	0.0320 (11)
O3	0.0238 (3)	0.6275 (3)	0.8846 (2)	0.0271 (10)
O4	0.1758 (4)	0.6105 (3)	0.9724 (2)	0.0307 (11)
B1	0.6475 (14)	0.2741 (11)	0.5165 (8)	0.034 (4)	0.526 (8)
F1	0.5462 (9)	0.2719 (7)	0.4835 (5)	0.058 (3)	0.526 (8)
F2	0.7043 (15)	0.1777 (9)	0.5399 (10)	0.085 (7)	0.526 (8)
F3	0.5878 (8)	0.3370 (6)	0.5753 (5)	0.055 (3)	0.526 (8)
F4	0.7436 (7)	0.3088 (6)	0.4666 (6)	0.062 (3)	0.526 (8)
B1B	0.6604 (16)	0.2492 (15)	0.5455 (8)	0.034 (4)	0.474 (8)
F1B	0.5418 (12)	0.3047 (14)	0.5256 (6)	0.132 (8)	0.474 (8)
F2B	0.707 (2)	0.1597 (12)	0.5102 (12)	0.099 (8)	0.474 (8)
F3B	0.6325 (8)	0.2289 (7)	0.6198 (4)	0.049 (3)	0.474 (8)
F4B	0.7611 (11)	0.2936 (8)	0.5239 (6)	0.083 (4)	0.474 (8)
Fe1	0.14297 (9)	0.17394 (7)	0.59381 (5)	0.0367 (3)
Fe2	0.18015 (9)	0.69981 (7)	0.88119 (5)	0.0362 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.092 (5)	0.048 (4)	0.031 (4)	−0.050 (4)	−0.023 (3)	0.015 (3)
C1	0.140 (8)	0.049 (6)	0.030 (5)	−0.060 (6)	−0.020 (5)	0.012 (4)
C2	0.108 (6)	0.045 (5)	0.054 (5)	−0.052 (5)	0.009 (5)	0.007 (4)
C3	0.139 (7)	0.054 (5)	0.051 (5)	−0.059 (5)	0.011 (5)	0.007 (4)
C4	0.135 (7)	0.067 (6)	0.075 (6)	−0.061 (6)	0.034 (6)	−0.005 (5)
C5	0.093 (6)	0.071 (6)	0.097 (6)	−0.058 (5)	0.019 (5)	−0.010 (5)
C6	0.081 (6)	0.057 (6)	0.076 (6)	−0.053 (5)	0.023 (5)	−0.012 (5)
N2	0.078 (5)	0.053 (4)	0.042 (4)	−0.049 (4)	0.005 (4)	−0.004 (3)
C7	0.089 (6)	0.048 (5)	0.038 (5)	−0.052 (5)	−0.022 (4)	0.012 (4)
C8	0.048 (4)	0.036 (5)	0.036 (5)	−0.027 (4)	−0.009 (4)	0.011 (4)
C9	0.048 (4)	0.036 (5)	0.051 (5)	−0.024 (4)	−0.022 (4)	0.014 (4)
C10	0.074 (5)	0.044 (5)	0.055 (6)	−0.037 (4)	−0.033 (4)	0.020 (4)
C11	0.066 (5)	0.061 (6)	0.038 (5)	−0.034 (5)	−0.019 (4)	0.018 (4)
C12	0.049 (4)	0.061 (6)	0.036 (5)	−0.034 (4)	−0.017 (4)	0.014 (4)
N3	0.060 (4)	0.040 (4)	0.025 (3)	−0.034 (3)	−0.019 (3)	0.014 (3)
C13	0.094 (6)	0.055 (6)	0.070 (6)	−0.050 (5)	−0.063 (5)	0.021 (5)
C14	0.068 (5)	0.057 (6)	0.030 (4)	−0.046 (5)	−0.028 (4)	0.018 (4)
C15	0.071 (6)	0.075 (7)	0.042 (5)	−0.053 (5)	−0.034 (4)	0.024 (5)
C16	0.040 (4)	0.065 (6)	0.037 (5)	−0.034 (4)	−0.006 (4)	0.018 (4)
C17	0.032 (4)	0.055 (5)	0.036 (4)	−0.026 (4)	−0.001 (4)	0.002 (4)
C18	0.045 (5)	0.067 (6)	0.025 (4)	−0.039 (5)	−0.001 (4)	0.013 (4)
N4	0.046 (3)	0.046 (4)	0.022 (3)	−0.030 (3)	−0.011 (3)	0.008 (3)
N5	0.026 (5)	0.038 (6)	0.025 (6)	−0.014 (5)	−0.004 (4)	0.011 (4)
C28	0.054 (8)	0.050 (10)	0.031 (8)	−0.025 (7)	−0.018 (7)	0.020 (6)
C29	0.039 (8)	0.055 (9)	0.032 (7)	−0.029 (7)	−0.004 (6)	−0.001 (8)
C30	0.067 (9)	0.092 (11)	0.049 (8)	−0.052 (8)	−0.020 (7)	0.000 (9)
C31	0.048 (8)	0.085 (11)	0.060 (9)	−0.034 (8)	−0.011 (6)	−0.027 (8)
C32	0.041 (7)	0.052 (8)	0.049 (8)	−0.031 (7)	−0.009 (6)	−0.012 (6)
C33	0.028 (6)	0.063 (10)	0.029 (7)	−0.018 (6)	−0.010 (5)	0.004 (6)
N6	0.024 (5)	0.022 (7)	0.039 (5)	−0.009 (6)	−0.014 (4)	0.008 (6)
C34	0.035 (7)	0.049 (13)	0.022 (9)	−0.026 (8)	−0.010 (6)	0.006 (7)
C35	0.031 (4)	0.032 (6)	0.033 (8)	−0.017 (4)	−0.003 (6)	0.003 (7)
C36	0.040 (8)	0.052 (9)	0.038 (5)	−0.028 (7)	−0.011 (5)	0.011 (5)
C37	0.033 (8)	0.050 (9)	0.048 (5)	−0.022 (7)	−0.002 (5)	−0.003 (6)
C38	0.039 (8)	0.052 (10)	0.036 (5)	−0.023 (7)	−0.005 (5)	−0.005 (6)
C39	0.042 (5)	0.047 (8)	0.020 (8)	−0.023 (6)	−0.003 (6)	0.004 (7)
N7	0.018 (4)	0.025 (6)	0.014 (7)	−0.010 (5)	0.010 (5)	−0.005 (6)
C40	0.030 (6)	0.068 (10)	0.044 (7)	−0.017 (7)	−0.009 (6)	0.022 (7)
C41	0.031 (7)	0.047 (7)	0.035 (8)	−0.010 (6)	−0.006 (6)	0.015 (7)
C42	0.090 (8)	0.035 (6)	0.072 (8)	−0.006 (6)	0.026 (6)	0.003 (6)
C43	0.115 (13)	0.048 (10)	0.090 (12)	−0.008 (9)	0.056 (9)	−0.013 (8)
C44	0.121 (12)	0.034 (9)	0.074 (10)	−0.028 (8)	0.045 (9)	−0.009 (7)
C45	0.050 (8)	0.043 (9)	0.038 (9)	−0.017 (6)	0.012 (6)	0.004 (6)
N8	0.033 (5)	0.036 (4)	0.019 (7)	−0.020 (4)	−0.007 (5)	0.017 (4)
N5B	0.026 (5)	0.038 (6)	0.025 (6)	−0.014 (5)	−0.004 (4)	0.011 (4)
C28B	0.054 (8)	0.050 (10)	0.031 (8)	−0.025 (7)	−0.018 (7)	0.020 (6)
C29B	0.039 (8)	0.055 (9)	0.032 (7)	−0.029 (7)	−0.004 (6)	−0.001 (8)
C30B	0.067 (9)	0.092 (11)	0.049 (8)	−0.052 (8)	−0.020 (7)	0.000 (9)
C31B	0.048 (8)	0.085 (11)	0.060 (9)	−0.034 (8)	−0.011 (6)	−0.027 (8)
C32B	0.041 (7)	0.052 (8)	0.049 (8)	−0.031 (7)	−0.009 (6)	−0.012 (6)
C33B	0.028 (6)	0.063 (10)	0.029 (7)	−0.018 (6)	−0.010 (5)	0.004 (6)
N6B	0.024 (5)	0.022 (7)	0.039 (5)	−0.009 (6)	−0.014 (4)	0.008 (6)
C34B	0.035 (7)	0.049 (13)	0.022 (9)	−0.026 (8)	−0.010 (6)	0.006 (7)
C35B	0.031 (4)	0.032 (6)	0.033 (8)	−0.017 (4)	−0.003 (6)	0.003 (7)
C36B	0.040 (8)	0.052 (9)	0.038 (5)	−0.028 (7)	−0.011 (5)	0.011 (5)
C37B	0.033 (8)	0.050 (9)	0.048 (5)	−0.022 (7)	−0.002 (5)	−0.003 (6)
C38B	0.039 (8)	0.052 (10)	0.036 (5)	−0.023 (7)	−0.005 (5)	−0.005 (6)
C39B	0.042 (5)	0.047 (8)	0.020 (8)	−0.023 (6)	−0.003 (6)	0.004 (7)
N7B	0.018 (4)	0.025 (6)	0.014 (7)	−0.010 (5)	0.010 (5)	−0.005 (6)
C40B	0.030 (6)	0.068 (10)	0.044 (7)	−0.017 (7)	−0.009 (6)	0.022 (7)
C41B	0.031 (7)	0.047 (7)	0.035 (8)	−0.010 (6)	−0.006 (6)	0.015 (7)
C42B	0.090 (8)	0.035 (6)	0.072 (8)	−0.006 (6)	0.026 (6)	0.003 (6)
C43B	0.115 (13)	0.048 (10)	0.090 (12)	−0.008 (9)	0.056 (9)	−0.013 (8)
C44B	0.121 (12)	0.034 (9)	0.074 (10)	−0.028 (8)	0.045 (9)	−0.009 (7)
C45B	0.050 (8)	0.043 (9)	0.038 (9)	−0.017 (6)	0.012 (6)	0.004 (6)
N8B	0.033 (5)	0.036 (4)	0.019 (7)	−0.020 (4)	−0.007 (5)	0.017 (4)
C19	0.023 (3)	0.035 (4)	0.028 (4)	−0.015 (3)	−0.004 (3)	0.008 (3)
C20	0.023 (3)	0.028 (4)	0.025 (4)	−0.010 (3)	−0.006 (3)	0.005 (3)
C21	0.030 (4)	0.026 (4)	0.019 (4)	−0.020 (3)	−0.007 (3)	0.008 (3)
C22	0.017 (3)	0.034 (5)	0.029 (4)	−0.013 (3)	−0.008 (3)	0.003 (4)
C23	0.025 (4)	0.047 (5)	0.030 (4)	−0.019 (4)	−0.005 (3)	0.006 (4)
C24	0.049 (5)	0.060 (6)	0.029 (5)	−0.024 (4)	−0.008 (4)	0.008 (4)
C25	0.051 (5)	0.067 (6)	0.031 (5)	−0.029 (5)	−0.010 (4)	0.029 (5)
C26	0.043 (4)	0.035 (5)	0.055 (5)	−0.021 (4)	−0.022 (4)	0.027 (4)
C27	0.031 (4)	0.045 (5)	0.034 (4)	−0.019 (4)	−0.012 (3)	0.007 (4)
C46	0.018 (3)	0.025 (4)	0.019 (4)	−0.003 (3)	0.001 (3)	0.000 (3)
C47	0.022 (3)	0.024 (4)	0.017 (4)	−0.009 (3)	−0.001 (3)	−0.001 (3)
C48	0.019 (3)	0.028 (4)	0.018 (4)	−0.011 (3)	−0.009 (3)	0.013 (3)
C49	0.029 (4)	0.018 (4)	0.024 (4)	−0.011 (3)	−0.011 (3)	0.010 (3)
C50	0.031 (4)	0.039 (5)	0.032 (4)	−0.011 (3)	−0.008 (3)	0.010 (3)
C51	0.024 (4)	0.034 (4)	0.048 (5)	−0.008 (3)	−0.020 (4)	0.011 (4)
C52	0.051 (5)	0.048 (5)	0.042 (5)	−0.028 (4)	−0.026 (4)	0.013 (4)
C53	0.052 (4)	0.065 (6)	0.025 (4)	−0.038 (4)	−0.012 (4)	0.013 (4)
C54	0.027 (4)	0.043 (5)	0.030 (4)	−0.024 (3)	−0.010 (3)	0.010 (3)
B2B	0.038 (12)	0.023 (13)	0.049 (15)	−0.006 (11)	−0.014 (11)	0.014 (11)
F5B	0.050 (5)	0.052 (6)	0.027 (5)	−0.027 (5)	−0.015 (4)	0.002 (4)
F6B	0.044 (5)	0.049 (6)	0.021 (5)	−0.020 (5)	−0.007 (4)	0.003 (4)
F8B	0.038 (6)	0.061 (7)	0.045 (6)	−0.019 (5)	−0.004 (5)	0.003 (5)
F7B	0.052 (7)	0.044 (7)	0.033 (7)	−0.020 (6)	−0.004 (6)	0.005 (6)
B2	0.071 (15)	0.089 (18)	0.055 (14)	−0.042 (14)	−0.047 (12)	0.046 (13)
F5	0.120 (7)	0.081 (7)	0.094 (7)	−0.042 (6)	−0.074 (6)	0.019 (5)
F6	0.128 (9)	0.232 (15)	0.080 (8)	−0.139 (10)	−0.040 (7)	0.075 (9)
F7	0.086 (8)	0.109 (10)	0.127 (10)	−0.010 (7)	−0.027 (7)	−0.011 (8)
F8	0.127 (7)	0.097 (7)	0.084 (6)	−0.075 (6)	−0.075 (6)	0.047 (5)
O1	0.049 (3)	0.043 (3)	0.028 (3)	−0.038 (2)	−0.016 (2)	0.016 (2)
O2	0.043 (3)	0.043 (3)	0.022 (3)	−0.030 (2)	−0.011 (2)	0.010 (2)
O3	0.034 (2)	0.026 (3)	0.026 (3)	−0.017 (2)	−0.012 (2)	0.014 (2)
O4	0.033 (2)	0.040 (3)	0.028 (3)	−0.028 (2)	−0.011 (2)	0.019 (2)
B1	0.030 (6)	0.033 (7)	0.031 (9)	−0.002 (6)	−0.011 (6)	0.015 (7)
F1	0.061 (6)	0.065 (7)	0.064 (8)	−0.039 (6)	−0.023 (6)	0.008 (6)
F2	0.054 (9)	0.042 (10)	0.17 (2)	−0.022 (8)	−0.061 (12)	0.062 (10)
F3	0.050 (5)	0.050 (6)	0.072 (7)	−0.022 (5)	−0.012 (5)	−0.012 (6)
F4	0.055 (5)	0.056 (6)	0.074 (8)	−0.026 (5)	0.000 (5)	−0.004 (6)
B1B	0.030 (6)	0.033 (7)	0.031 (9)	−0.002 (6)	−0.011 (6)	0.015 (7)
F1B	0.065 (9)	0.22 (2)	0.034 (9)	0.037 (10)	0.009 (8)	0.008 (10)
F2B	0.112 (14)	0.084 (13)	0.107 (13)	−0.052 (10)	0.006 (9)	−0.050 (9)
F3B	0.055 (6)	0.071 (7)	0.031 (6)	−0.039 (5)	−0.007 (4)	0.007 (5)
F4B	0.137 (10)	0.105 (9)	0.040 (7)	−0.103 (8)	0.008 (7)	−0.004 (7)
Fe1	0.0551 (7)	0.0459 (7)	0.0243 (6)	−0.0371 (6)	−0.0128 (5)	0.0105 (5)
Fe2	0.0330 (6)	0.0446 (7)	0.0386 (7)	−0.0251 (5)	−0.0158 (5)	0.0257 (5)

Geometric parameters (Å, º)

N1—C7	1.465 (7)	C28B—H28C	0.99
N1—C13	1.469 (8)	C28B—H28D	0.99
N1—C1	1.477 (7)	C29B—C30B	1.39
N1—Fe1	2.294 (5)	C29B—N6B	1.39
C1—C2	1.467 (9)	C30B—C31B	1.39
C1—H1A	0.99	C30B—H30B	0.95
C1—H1B	0.99	C31B—C32B	1.39
C2—N2	1.347 (8)	C31B—H31B	0.95
C2—C3	1.391 (8)	C32B—C33B	1.39
C3—C4	1.352 (9)	C32B—H32B	0.95
C3—H3	0.95	C33B—N6B	1.39
C4—C5	1.387 (9)	C33B—H33B	0.95
C4—H4	0.95	N6B—Fe2	1.995 (6)
C5—C6	1.405 (8)	C34B—C35B	1.504 (13)
C5—H5	0.95	C34B—H34C	0.99
C6—N2	1.344 (8)	C34B—H34D	0.99
C6—H6	0.95	C35B—N7B	1.358 (11)
N2—Fe1	2.140 (6)	C35B—C36B	1.388 (13)
C7—C8	1.500 (7)	C36B—C37B	1.374 (13)
C7—H7A	0.99	C36B—H36B	0.95
C7—H7B	0.99	C37B—C38B	1.399 (13)
C8—N3	1.348 (7)	C37B—H37B	0.95
C8—C9	1.377 (7)	C38B—C39B	1.387 (18)
C9—C10	1.376 (8)	C38B—H38B	0.95
C9—H9	0.95	C39B—N7B	1.346 (14)
C10—C11	1.372 (8)	C39B—H39B	0.95
C10—H10	0.95	N7B—Fe2	2.249 (15)
C11—C12	1.377 (8)	C40B—C41B	1.466 (11)
C11—H11	0.95	C40B—H40C	0.99
C12—N3	1.344 (7)	C40B—H40D	0.99
C12—H12	0.95	C41B—C42B	1.39
N3—Fe1	2.189 (5)	C41B—N8B	1.39
C13—C14	1.489 (8)	C42B—C43B	1.39
C13—H13A	0.99	C42B—H42B	0.95
C13—H13B	0.99	C43B—C44B	1.39
C14—N4	1.357 (7)	C43B—H43B	0.95
C14—C15	1.372 (8)	C44B—C45B	1.39
C15—C16	1.368 (8)	C44B—H44B	0.95
C15—H15	0.95	C45B—N8B	1.39
C16—C17	1.378 (7)	C45B—H45B	0.95
C16—H16	0.95	N8B—Fe2	2.257 (7)
C17—C18	1.374 (7)	C19—O1	1.285 (6)
C17—H17	0.95	C19—C21^i	1.374 (7)
C18—N4	1.356 (7)	C19—C20	1.532 (7)
C18—H18	0.95	C20—O2	1.264 (6)
N4—Fe1	2.126 (5)	C20—C21	1.402 (7)
N5—C34	1.462 (11)	C21—C19^i	1.374 (7)
N5—C28	1.473 (12)	C21—C22	1.480 (7)
N5—C40	1.479 (13)	C22—C23	1.388 (8)
N5—Fe2	2.341 (9)	C22—C27	1.397 (8)
C28—C29	1.428 (12)	C23—C24	1.393 (8)
C28—H28A	0.99	C23—H23	0.95
C28—H28B	0.99	C24—C25	1.392 (9)
C29—C30	1.39	C24—H24	0.95
C29—N6	1.39	C25—C26	1.375 (9)
C30—C31	1.39	C25—H25	0.95
C30—H30	0.95	C26—C27	1.391 (8)
C31—C32	1.39	C26—H26	0.95
C31—H31	0.95	C27—H27	0.95
C32—C33	1.39	C46—O3	1.258 (6)
C32—H32	0.95	C46—C48^ii	1.421 (7)
C33—N6	1.39	C46—C47	1.521 (7)
C33—H33	0.95	C47—O4	1.302 (6)
N6—Fe2	2.270 (7)	C47—C48	1.373 (7)
C34—C35	1.501 (13)	C48—C46^ii	1.421 (7)
C34—H34A	0.99	C48—C49	1.477 (7)
C34—H34B	0.99	C49—C50	1.386 (7)
C35—N7	1.357 (11)	C49—C54	1.389 (7)
C35—C36	1.394 (14)	C50—C51	1.385 (8)
C36—C37	1.369 (13)	C50—H50	0.95
C36—H36	0.95	C51—C52	1.377 (8)
C37—C38	1.394 (12)	C51—H51	0.95
C37—H37	0.95	C52—C53	1.378 (8)
C38—C39	1.384 (17)	C52—H52	0.95
C38—H38	0.95	C53—C54	1.372 (8)
C39—N7	1.341 (14)	C53—H53	0.95
C39—H39	0.95	C54—H54	0.95
N7—Fe2	2.155 (14)	B2B—F7B	1.361 (14)
C40—C41	1.471 (11)	B2B—F8B	1.371 (14)
C40—H40A	0.99	B2B—F6B	1.372 (14)
C40—H40B	0.99	B2B—F5B	1.405 (14)
C41—C42	1.39	B2—F6	1.343 (15)
C41—N8	1.39	B2—F8	1.366 (14)
C42—C43	1.39	B2—F7	1.373 (15)
C42—H42	0.95	B2—F5	1.376 (13)
C43—C44	1.39	O1—Fe1	2.021 (4)
C43—H43	0.95	O2—Fe1	2.185 (4)
C44—C45	1.39	O3—Fe2	2.185 (3)
C44—H44	0.95	O4—Fe2	2.009 (4)
C45—N8	1.39	B1—F2	1.361 (15)
C45—H45	0.95	B1—F4	1.364 (13)
N8—Fe2	1.994 (7)	B1—F3	1.370 (14)
N5B—C28B	1.459 (12)	B1—F1	1.389 (15)
N5B—C40B	1.463 (13)	B1B—F4B	1.353 (14)
N5B—C34B	1.473 (11)	B1B—F2B	1.361 (17)
N5B—Fe2	2.364 (10)	B1B—F3B	1.368 (15)
C28B—C29B	1.448 (13)	B1B—F1B	1.372 (15)
C7—N1—C13	111.7 (5)	N6B—C33B—C32B	120
C7—N1—C1	110.7 (5)	N6B—C33B—H33B	120
C13—N1—C1	113.1 (6)	C32B—C33B—H33B	120
C7—N1—Fe1	107.4 (4)	C33B—N6B—C29B	120
C13—N1—Fe1	107.9 (4)	C33B—N6B—Fe2	121.3 (5)
C1—N1—Fe1	105.6 (4)	C29B—N6B—Fe2	118.7 (5)
C2—C1—N1	109.7 (6)	N5B—C34B—C35B	110.6 (12)
C2—C1—H1A	109.7	N5B—C34B—H34C	109.5
N1—C1—H1A	109.7	C35B—C34B—H34C	109.5
C2—C1—H1B	109.7	N5B—C34B—H34D	109.5
N1—C1—H1B	109.7	C35B—C34B—H34D	109.5
H1A—C1—H1B	108.2	H34C—C34B—H34D	108.1
N2—C2—C3	121.6 (7)	N7B—C35B—C36B	123.0 (12)
N2—C2—C1	115.5 (6)	N7B—C35B—C34B	116.9 (12)
C3—C2—C1	122.8 (8)	C36B—C35B—C34B	120.0 (12)
C4—C3—C2	119.1 (8)	C37B—C36B—C35B	119.4 (13)
C4—C3—H3	120.4	C37B—C36B—H36B	120.3
C2—C3—H3	120.4	C35B—C36B—H36B	120.3
C3—C4—C5	121.0 (8)	C36B—C37B—C38B	119.2 (13)
C3—C4—H4	119.5	C36B—C37B—H37B	120.4
C5—C4—H4	119.5	C38B—C37B—H37B	120.4
C4—C5—C6	117.2 (8)	C39B—C38B—C37B	117.3 (14)
C4—C5—H5	121.4	C39B—C38B—H38B	121.4
C6—C5—H5	121.4	C37B—C38B—H38B	121.4
N2—C6—C5	122.1 (8)	N7B—C39B—C38B	124.7 (15)
N2—C6—H6	119	N7B—C39B—H39B	117.7
C5—C6—H6	119	C38B—C39B—H39B	117.7
C6—N2—C2	119.0 (6)	C39B—N7B—C35B	116.2 (12)
C6—N2—Fe1	122.3 (5)	C39B—N7B—Fe2	127.4 (12)
C2—N2—Fe1	118.1 (5)	C35B—N7B—Fe2	115.9 (10)
N1—C7—C8	111.5 (5)	N5B—C40B—C41B	114.6 (10)
N1—C7—H7A	109.3	N5B—C40B—H40C	108.6
C8—C7—H7A	109.3	C41B—C40B—H40C	108.6
N1—C7—H7B	109.3	N5B—C40B—H40D	108.6
C8—C7—H7B	109.3	C41B—C40B—H40D	108.6
H7A—C7—H7B	108	H40C—C40B—H40D	107.6
N3—C8—C9	122.2 (6)	C42B—C41B—N8B	120
N3—C8—C7	115.8 (5)	C42B—C41B—C40B	124.1 (8)
C9—C8—C7	122.0 (6)	N8B—C41B—C40B	115.8 (8)
C10—C9—C8	119.9 (6)	C41B—C42B—C43B	120
C10—C9—H9	120.1	C41B—C42B—H42B	120
C8—C9—H9	120.1	C43B—C42B—H42B	120
C11—C10—C9	118.0 (6)	C44B—C43B—C42B	120
C11—C10—H10	121	C44B—C43B—H43B	120
C9—C10—H10	121	C42B—C43B—H43B	120
C10—C11—C12	119.9 (6)	C45B—C44B—C43B	120
C10—C11—H11	120.1	C45B—C44B—H44B	120
C12—C11—H11	120.1	C43B—C44B—H44B	120
N3—C12—C11	122.4 (6)	C44B—C45B—N8B	120
N3—C12—H12	118.8	C44B—C45B—H45B	120
C11—C12—H12	118.8	N8B—C45B—H45B	120
C12—N3—C8	117.5 (5)	C45B—N8B—C41B	120
C12—N3—Fe1	124.9 (4)	C45B—N8B—Fe2	119.9 (5)
C8—N3—Fe1	117.6 (4)	C41B—N8B—Fe2	119.3 (5)
N1—C13—C14	112.5 (5)	O1—C19—C21^i	125.3 (5)
N1—C13—H13A	109.1	O1—C19—C20	113.4 (5)
C14—C13—H13A	109.1	C21^i—C19—C20	121.3 (5)
N1—C13—H13B	109.1	O2—C20—C21	123.5 (5)
C14—C13—H13B	109.1	O2—C20—C19	114.4 (5)
H13A—C13—H13B	107.8	C21—C20—C19	122.1 (5)
N4—C14—C15	121.7 (6)	C19^i—C21—C20	116.6 (5)
N4—C14—C13	114.8 (6)	C19^i—C21—C22	121.4 (5)
C15—C14—C13	123.4 (6)	C20—C21—C22	122.0 (5)
C16—C15—C14	120.1 (6)	C23—C22—C27	118.8 (6)
C16—C15—H15	120	C23—C22—C21	120.8 (6)
C14—C15—H15	120	C27—C22—C21	120.4 (6)
C15—C16—C17	119.6 (7)	C22—C23—C24	121.5 (6)
C15—C16—H16	120.2	C22—C23—H23	119.2
C17—C16—H16	120.2	C24—C23—H23	119.2
C18—C17—C16	117.8 (7)	C25—C24—C23	118.7 (7)
C18—C17—H17	121.1	C25—C24—H24	120.6
C16—C17—H17	121.1	C23—C24—H24	120.6
N4—C18—C17	123.8 (6)	C26—C25—C24	120.4 (6)
N4—C18—H18	118.1	C26—C25—H25	119.8
C17—C18—H18	118.1	C24—C25—H25	119.8
C18—N4—C14	117.0 (6)	C25—C26—C27	120.7 (7)
C18—N4—Fe1	123.3 (4)	C25—C26—H26	119.6
C14—N4—Fe1	119.7 (5)	C27—C26—H26	119.6
C34—N5—C28	109.2 (10)	C26—C27—C22	119.8 (6)
C34—N5—C40	112.0 (10)	C26—C27—H27	120.1
C28—N5—C40	111.9 (9)	C22—C27—H27	120.1
C34—N5—Fe2	106.0 (8)	O3—C46—C48^ii	124.3 (5)
C28—N5—Fe2	109.3 (7)	O3—C46—C47	114.8 (5)
C40—N5—Fe2	108.3 (7)	C48^ii—C46—C47	120.9 (5)
C29—C28—N5	112.2 (10)	O4—C47—C48	124.6 (5)
C29—C28—H28A	109.2	O4—C47—C46	112.6 (5)
N5—C28—H28A	109.2	C48—C47—C46	122.8 (5)
C29—C28—H28B	109.2	C47—C48—C46^ii	116.3 (5)
N5—C28—H28B	109.2	C47—C48—C49	121.9 (5)
H28A—C28—H28B	107.9	C46^ii—C48—C49	121.8 (5)
C30—C29—N6	120	C50—C49—C54	117.4 (5)
C30—C29—C28	125.5 (8)	C50—C49—C48	122.0 (5)
N6—C29—C28	114.4 (8)	C54—C49—C48	120.5 (5)
C31—C30—C29	120	C51—C50—C49	121.6 (6)
C31—C30—H30	120	C51—C50—H50	119.2
C29—C30—H30	120	C49—C50—H50	119.2
C30—C31—C32	120	C52—C51—C50	120.1 (6)
C30—C31—H31	120	C52—C51—H51	120
C32—C31—H31	120	C50—C51—H51	120
C33—C32—C31	120	C51—C52—C53	118.6 (6)
C33—C32—H32	120	C51—C52—H52	120.7
C31—C32—H32	120	C53—C52—H52	120.7
C32—C33—N6	120	C54—C53—C52	121.4 (6)
C32—C33—H33	120	C54—C53—H53	119.3
N6—C33—H33	120	C52—C53—H53	119.3
C33—N6—C29	120	C53—C54—C49	120.8 (5)
C33—N6—Fe2	121.3 (5)	C53—C54—H54	119.6
C29—N6—Fe2	118.6 (5)	C49—C54—H54	119.6
N5—C34—C35	112.5 (12)	F7B—B2B—F8B	110.4 (11)
N5—C34—H34A	109.1	F7B—B2B—F6B	108.9 (11)
C35—C34—H34A	109.1	F8B—B2B—F6B	110.1 (12)
N5—C34—H34B	109.1	F7B—B2B—F5B	109.1 (12)
C35—C34—H34B	109.1	F8B—B2B—F5B	109.3 (11)
H34A—C34—H34B	107.8	F6B—B2B—F5B	108.9 (10)
N7—C35—C36	122.0 (12)	F6—B2—F8	108.0 (11)
N7—C35—C34	114.2 (13)	F6—B2—F7	109.4 (14)
C36—C35—C34	123.7 (12)	F8—B2—F7	111.1 (12)
C37—C36—C35	118.7 (12)	F6—B2—F5	109.3 (12)
C37—C36—H36	120.6	F8—B2—F5	109.7 (12)
C35—C36—H36	120.6	F7—B2—F5	109.2 (11)
C36—C37—C38	119.7 (12)	C19—O1—Fe1	121.2 (4)
C36—C37—H37	120.2	C20—O2—Fe1	115.5 (3)
C38—C37—H37	120.2	C46—O3—Fe2	116.0 (3)
C39—C38—C37	118.0 (13)	C47—O4—Fe2	121.8 (3)
C39—C38—H38	121	F2—B1—F4	111.1 (12)
C37—C38—H38	121	F2—B1—F3	110.2 (15)
N7—C39—C38	123.4 (14)	F4—B1—F3	110.2 (11)
N7—C39—H39	118.3	F2—B1—F1	107.1 (12)
C38—C39—H39	118.3	F4—B1—F1	109.3 (11)
C39—N7—C35	117.6 (12)	F3—B1—F1	108.8 (11)
C39—N7—Fe2	122.9 (14)	F4B—B1B—F2B	106.9 (14)
C35—N7—Fe2	116.6 (10)	F4B—B1B—F3B	111.3 (11)
C41—C40—N5	114.4 (9)	F2B—B1B—F3B	108.3 (15)
C41—C40—H40A	108.7	F4B—B1B—F1B	113.0 (16)
N5—C40—H40A	108.7	F2B—B1B—F1B	106.9 (15)
C41—C40—H40B	108.7	F3B—B1B—F1B	110.1 (11)
N5—C40—H40B	108.7	O1—Fe1—N4	106.75 (18)
H40A—C40—H40B	107.6	O1—Fe1—N2	120.1 (2)
C42—C41—N8	120	N4—Fe1—N2	124.4 (2)
C42—C41—C40	123.1 (7)	O1—Fe1—O2	75.07 (14)
N8—C41—C40	116.7 (7)	N4—Fe1—O2	86.43 (17)
C43—C42—C41	120	N2—Fe1—O2	78.96 (17)
C43—C42—H42	120	O1—Fe1—N3	84.18 (17)
C41—C42—H42	120	N4—Fe1—N3	107.61 (19)
C42—C43—C44	120	N2—Fe1—N3	105.3 (2)
C42—C43—H43	120	O2—Fe1—N3	157.72 (17)
C44—C43—H43	120	O1—Fe1—N1	157.45 (16)
C43—C44—C45	120	N4—Fe1—N1	75.3 (2)
C43—C44—H44	120	N2—Fe1—N1	72.4 (2)
C45—C44—H44	120	O2—Fe1—N1	127.30 (17)
N8—C45—C44	120	N3—Fe1—N1	74.03 (18)
N8—C45—H45	120	N8—Fe2—O4	114.9 (3)
C44—C45—H45	120	N6B—Fe2—O4	125.5 (3)
C45—N8—C41	120	N8—Fe2—N7	99.7 (7)
C45—N8—Fe2	117.9 (4)	O4—Fe2—N7	86.9 (5)
C41—N8—Fe2	121.3 (4)	N8—Fe2—O3	91.8 (3)
C28B—N5B—C40B	114.9 (10)	N6B—Fe2—O3	87.9 (3)
C28B—N5B—C34B	111.1 (10)	O4—Fe2—O3	74.74 (14)
C40B—N5B—C34B	111.0 (10)	N7—Fe2—O3	161.2 (5)
C28B—N5B—Fe2	101.0 (7)	N6B—Fe2—N7B	108.2 (6)
C40B—N5B—Fe2	112.6 (7)	O4—Fe2—N7B	83.8 (5)
C34B—N5B—Fe2	105.5 (9)	O3—Fe2—N7B	158.2 (5)
C29B—C28B—N5B	109.0 (10)	N6B—Fe2—N8B	133.6 (4)
C29B—C28B—H28C	109.9	O4—Fe2—N8B	97.3 (3)
N5B—C28B—H28C	109.9	O3—Fe2—N8B	87.0 (3)
C29B—C28B—H28D	109.9	N7B—Fe2—N8B	91.9 (7)
N5B—C28B—H28D	109.9	N8—Fe2—N6	136.8 (3)
H28C—C28B—H28D	108.3	O4—Fe2—N6	103.8 (2)
C30B—C29B—N6B	120	N7—Fe2—N6	100.8 (6)
C30B—C29B—C28B	124.4 (8)	O3—Fe2—N6	80.2 (2)
N6B—C29B—C28B	115.6 (8)	N8—Fe2—N5	77.5 (3)
C31B—C30B—C29B	120	O4—Fe2—N5	161.0 (2)
C31B—C30B—H30B	120	N7—Fe2—N5	76.5 (5)
C29B—C30B—H30B	120	O3—Fe2—N5	120.8 (3)
C30B—C31B—C32B	120	N6—Fe2—N5	70.9 (3)
C30B—C31B—H31B	120	N6B—Fe2—N5B	74.5 (4)
C32B—C31B—H31B	120	O4—Fe2—N5B	153.3 (3)
C33B—C32B—C31B	120	O3—Fe2—N5B	127.7 (3)
C33B—C32B—H32B	120	N7B—Fe2—N5B	72.2 (5)
C31B—C32B—H32B	120	N8B—Fe2—N5B	72.6 (3)

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

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}cobalt(II)] bis(tetrafluoroborate) acetonitrile disolvate (Co2TPA2Ph2dhbqBF42)

Crystal data

[Co2(C18H10O4)(C18H18N4)2](BF4)2·2C2H3N	F(000) = 1276
Mr = 1244.57	Dx = 1.443 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 9157 reflections
a = 11.9796 (5) Å	θ = 2.2–28.4°
b = 12.9429 (6) Å	µ = 0.66 mm^−1
c = 18.6553 (8) Å	T = 100 K
β = 97.868 (2)°	Prism, purple
V = 2865.3 (2) Å^3	0.25 × 0.14 × 0.12 mm
Z = 2

Data collection

Bruker APEXII diffractometer	7271 independent reflections
Radiation source: sealed x-ray tube	6388 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
φ or ω oscillation scans	θmax = 28.7°, θmin = 1.9°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −16→16
Tmin = 0.698, Tmax = 0.746	k = −17→17
28221 measured reflections	l = −24→24

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.030	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.078	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0331P)^2 + 1.809P] where P = (Fo^2 + 2Fc^2)/3
7271 reflections	(Δ/σ)max = 0.001
380 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.47 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq
C1	0.08548 (13)	0.19702 (12)	0.41708 (8)	0.0238 (3)
H1A	0.0367	0.1359	0.4052	0.029*
H1B	0.0511	0.2401	0.4521	0.029*
C2	0.20108 (13)	0.16268 (11)	0.45027 (8)	0.0240 (3)
C3	0.21814 (17)	0.08044 (13)	0.49833 (10)	0.0370 (4)
H3	0.1561	0.0406	0.5094	0.044*
C4	0.32638 (19)	0.05721 (14)	0.52977 (11)	0.0459 (5)
H4	0.3396	0.0022	0.5636	0.055*
C5	0.41534 (17)	0.11506 (14)	0.51141 (10)	0.0384 (4)
H5	0.4905	0.1002	0.5321	0.046*
C6	0.39266 (13)	0.19488 (12)	0.46235 (8)	0.0262 (3)
H6	0.4538	0.2342	0.4493	0.031*
C7	0.11647 (12)	0.18907 (11)	0.29111 (8)	0.0210 (3)
H7A	0.0449	0.1595	0.2669	0.025*
H7B	0.1661	0.1314	0.3102	0.025*
C8	0.17240 (11)	0.25041 (11)	0.23757 (8)	0.0194 (3)
C9	0.15941 (13)	0.22672 (13)	0.16423 (8)	0.0269 (3)
H9	0.112	0.1714	0.1455	0.032*
C10	0.21642 (15)	0.28487 (14)	0.11906 (8)	0.0334 (4)
H10	0.2086	0.2703	0.0687	0.04*
C11	0.28509 (15)	0.36474 (13)	0.14792 (9)	0.0311 (3)
H11	0.3254	0.4055	0.1178	0.037*
C12	0.29412 (13)	0.38424 (12)	0.22137 (8)	0.0226 (3)
H12	0.3413	0.4391	0.2412	0.027*
C13	−0.00656 (11)	0.32160 (11)	0.32969 (8)	0.0206 (3)
H13A	−0.0747	0.2848	0.3406	0.025*
H13B	−0.015	0.3346	0.2769	0.025*
C14	0.00420 (11)	0.42306 (11)	0.36967 (7)	0.0166 (2)
C15	−0.08923 (11)	0.47872 (11)	0.38409 (7)	0.0191 (3)
H15	−0.1631	0.4519	0.3712	0.023*
C16	−0.07273 (12)	0.57427 (11)	0.41770 (7)	0.0206 (3)
H16	−0.1353	0.6136	0.4284	0.025*
C17	0.03577 (12)	0.61152 (11)	0.43541 (7)	0.0194 (3)
H17	0.0489	0.6774	0.4574	0.023*
C18	0.12480 (11)	0.55090 (10)	0.42051 (7)	0.0169 (2)
H18	0.1994	0.5758	0.4335	0.02*
C19	0.44337 (10)	0.47313 (10)	0.43053 (7)	0.0134 (2)
C20	0.54504 (10)	0.52399 (10)	0.43095 (7)	0.0134 (2)
C21	0.60537 (10)	0.54998 (9)	0.49966 (7)	0.0128 (2)
C22	0.59376 (10)	0.54402 (10)	0.36307 (7)	0.0155 (2)
C23	0.59195 (12)	0.46697 (11)	0.31048 (7)	0.0201 (3)
H23	0.5586	0.402	0.318	0.024*
C24	0.63846 (13)	0.48445 (13)	0.24725 (8)	0.0251 (3)
H24	0.6369	0.4313	0.212	0.03*
C25	0.68710 (12)	0.57887 (13)	0.23538 (8)	0.0252 (3)
H25	0.719	0.5906	0.1922	0.03*
C26	0.68899 (12)	0.65613 (12)	0.28696 (8)	0.0221 (3)
H26	0.7221	0.7211	0.279	0.027*
C27	0.64263 (11)	0.63907 (11)	0.35052 (7)	0.0180 (3)
H27	0.6443	0.6925	0.3855	0.022*
C28	0.47946 (16)	0.06002 (16)	0.29592 (9)	0.0380 (4)
C29	0.48861 (15)	0.16352 (15)	0.26797 (10)	0.0355 (4)
H29A	0.5681	0.1839	0.2732	0.053*
H29B	0.447	0.2116	0.2951	0.053*
H29C	0.4569	0.1652	0.2167	0.053*
N1	0.09375 (9)	0.25669 (9)	0.35115 (6)	0.0176 (2)
N2	0.28742 (10)	0.21897 (9)	0.43235 (6)	0.0203 (2)
N3	0.23850 (9)	0.32822 (9)	0.26567 (6)	0.0173 (2)
N4	0.10984 (9)	0.45804 (9)	0.38832 (6)	0.0152 (2)
N5	0.4729 (2)	−0.02152 (16)	0.31751 (10)	0.0665 (6)
B1	0.72652 (13)	0.24125 (12)	0.42324 (8)	0.0192 (3)
F1	0.82444 (9)	0.19105 (10)	0.45312 (6)	0.0432 (3)
F2	0.73277 (8)	0.26814 (8)	0.35170 (5)	0.0289 (2)
F3	0.63565 (9)	0.17677 (9)	0.42578 (6)	0.0422 (3)
F4	0.71177 (11)	0.32890 (8)	0.46306 (5)	0.0434 (3)
Co1	0.24325 (2)	0.35871 (2)	0.37709 (2)	0.01289 (5)
O1	0.38194 (8)	0.44249 (8)	0.37302 (5)	0.01741 (19)
O2	0.70047 (7)	0.59103 (7)	0.50834 (5)	0.01482 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0227 (7)	0.0225 (7)	0.0272 (7)	−0.0057 (6)	0.0069 (6)	−0.0013 (6)
C2	0.0299 (8)	0.0184 (7)	0.0238 (7)	−0.0015 (6)	0.0042 (6)	−0.0015 (5)
C3	0.0486 (11)	0.0243 (8)	0.0374 (9)	−0.0048 (7)	0.0031 (8)	0.0076 (7)
C4	0.0636 (13)	0.0258 (9)	0.0443 (11)	0.0050 (9)	−0.0069 (9)	0.0127 (8)
C5	0.0427 (10)	0.0269 (8)	0.0410 (10)	0.0120 (7)	−0.0105 (8)	0.0026 (7)
C6	0.0262 (7)	0.0218 (7)	0.0287 (8)	0.0064 (6)	−0.0032 (6)	−0.0030 (6)
C7	0.0173 (6)	0.0198 (6)	0.0256 (7)	−0.0042 (5)	0.0018 (5)	−0.0093 (5)
C8	0.0147 (6)	0.0217 (7)	0.0210 (6)	0.0023 (5)	−0.0009 (5)	−0.0070 (5)
C9	0.0245 (7)	0.0313 (8)	0.0235 (7)	0.0006 (6)	−0.0017 (6)	−0.0127 (6)
C10	0.0388 (9)	0.0431 (10)	0.0175 (7)	0.0035 (8)	0.0007 (6)	−0.0089 (7)
C11	0.0396 (9)	0.0359 (9)	0.0188 (7)	−0.0007 (7)	0.0071 (6)	0.0005 (6)
C12	0.0240 (7)	0.0247 (7)	0.0187 (7)	−0.0007 (6)	0.0017 (5)	−0.0007 (5)
C13	0.0112 (6)	0.0255 (7)	0.0240 (7)	−0.0010 (5)	−0.0012 (5)	−0.0078 (5)
C14	0.0122 (6)	0.0221 (6)	0.0146 (6)	0.0003 (5)	−0.0011 (4)	−0.0011 (5)
C15	0.0119 (6)	0.0268 (7)	0.0178 (6)	0.0023 (5)	−0.0009 (5)	0.0004 (5)
C16	0.0172 (6)	0.0254 (7)	0.0190 (6)	0.0078 (5)	0.0019 (5)	0.0017 (5)
C17	0.0213 (7)	0.0197 (6)	0.0167 (6)	0.0042 (5)	0.0002 (5)	−0.0005 (5)
C18	0.0152 (6)	0.0186 (6)	0.0159 (6)	0.0006 (5)	−0.0012 (5)	−0.0012 (5)
C19	0.0114 (5)	0.0152 (6)	0.0129 (5)	0.0013 (4)	−0.0011 (4)	0.0010 (4)
C20	0.0108 (5)	0.0155 (6)	0.0136 (5)	−0.0002 (4)	0.0003 (4)	0.0015 (4)
C21	0.0093 (5)	0.0127 (5)	0.0159 (6)	0.0016 (4)	0.0002 (4)	0.0014 (4)
C22	0.0091 (5)	0.0217 (6)	0.0150 (6)	0.0011 (5)	−0.0011 (4)	0.0033 (5)
C23	0.0175 (6)	0.0228 (7)	0.0201 (6)	−0.0001 (5)	0.0028 (5)	−0.0001 (5)
C24	0.0246 (7)	0.0324 (8)	0.0191 (7)	0.0033 (6)	0.0052 (6)	−0.0021 (6)
C25	0.0189 (7)	0.0377 (8)	0.0196 (7)	0.0031 (6)	0.0043 (5)	0.0073 (6)
C26	0.0144 (6)	0.0284 (7)	0.0226 (7)	−0.0015 (5)	−0.0006 (5)	0.0090 (6)
C27	0.0130 (6)	0.0220 (6)	0.0177 (6)	−0.0004 (5)	−0.0022 (5)	0.0033 (5)
C28	0.0397 (10)	0.0468 (11)	0.0256 (8)	−0.0142 (8)	−0.0027 (7)	−0.0065 (7)
C29	0.0321 (9)	0.0414 (10)	0.0309 (8)	0.0016 (7)	−0.0035 (7)	−0.0005 (7)
N1	0.0137 (5)	0.0194 (5)	0.0196 (5)	−0.0016 (4)	0.0017 (4)	−0.0048 (4)
N2	0.0215 (6)	0.0171 (5)	0.0216 (6)	0.0018 (4)	−0.0002 (5)	−0.0023 (4)
N3	0.0149 (5)	0.0197 (5)	0.0164 (5)	0.0010 (4)	−0.0010 (4)	−0.0026 (4)
N4	0.0119 (5)	0.0191 (5)	0.0140 (5)	0.0010 (4)	−0.0010 (4)	−0.0018 (4)
N5	0.1012 (18)	0.0518 (12)	0.0413 (10)	−0.0368 (12)	−0.0090 (10)	0.0013 (9)
B1	0.0179 (7)	0.0205 (7)	0.0196 (7)	−0.0014 (6)	0.0039 (6)	−0.0015 (6)
F1	0.0259 (5)	0.0649 (8)	0.0378 (6)	0.0162 (5)	0.0002 (4)	0.0056 (5)
F2	0.0291 (5)	0.0389 (5)	0.0199 (4)	0.0008 (4)	0.0078 (3)	−0.0002 (4)
F3	0.0312 (5)	0.0401 (6)	0.0536 (7)	−0.0159 (5)	−0.0001 (5)	0.0146 (5)
F4	0.0818 (9)	0.0263 (5)	0.0209 (5)	0.0086 (5)	0.0033 (5)	−0.0045 (4)
Co1	0.00924 (8)	0.01500 (9)	0.01389 (9)	−0.00074 (6)	−0.00041 (6)	−0.00205 (6)
O1	0.0122 (4)	0.0251 (5)	0.0142 (4)	−0.0044 (4)	−0.0009 (3)	−0.0011 (4)
O2	0.0099 (4)	0.0174 (4)	0.0164 (4)	−0.0021 (3)	−0.0006 (3)	0.0004 (3)

Geometric parameters (Å, º)

C1—N1	1.4671 (18)	C17—C18	1.3826 (19)
C1—C2	1.505 (2)	C17—H17	0.95
C1—H1A	0.99	C18—N4	1.3445 (17)
C1—H1B	0.99	C18—H18	0.95
C2—N2	1.3443 (19)	C19—O1	1.2782 (15)
C2—C3	1.389 (2)	C19—C20	1.3836 (17)
C3—C4	1.381 (3)	C19—C21^i	1.5280 (17)
C3—H3	0.95	C20—C21	1.4229 (17)
C4—C5	1.383 (3)	C20—C22	1.4878 (17)
C4—H4	0.95	C21—O2	1.2473 (15)
C5—C6	1.382 (2)	C21—C19^i	1.5280 (17)
C5—H5	0.95	C22—C27	1.3959 (19)
C6—N2	1.3441 (19)	C22—C23	1.3970 (19)
C6—H6	0.95	C23—C24	1.3903 (19)
C7—N1	1.4758 (17)	C23—H23	0.95
C7—C8	1.503 (2)	C24—C25	1.385 (2)
C7—H7A	0.99	C24—H24	0.95
C7—H7B	0.99	C25—C26	1.386 (2)
C8—N3	1.3425 (18)	C25—H25	0.95
C8—C9	1.390 (2)	C26—C27	1.3941 (19)
C9—C10	1.379 (2)	C26—H26	0.95
C9—H9	0.95	C27—H27	0.95
C10—C11	1.384 (2)	C28—N5	1.136 (3)
C10—H10	0.95	C28—C29	1.447 (3)
C11—C12	1.383 (2)	C29—H29A	0.98
C11—H11	0.95	C29—H29B	0.98
C12—N3	1.3429 (19)	C29—H29C	0.98
C12—H12	0.95	N1—Co1	2.2244 (11)
C13—N1	1.4759 (17)	N2—Co1	2.1130 (12)
C13—C14	1.5071 (19)	N3—Co1	2.1088 (11)
C13—H13A	0.99	N4—Co1	2.0838 (11)
C13—H13B	0.99	B1—F3	1.3776 (18)
C14—N4	1.3442 (16)	B1—F4	1.3806 (18)
C14—C15	1.3880 (18)	B1—F1	1.3893 (18)
C15—C16	1.388 (2)	B1—F2	1.3911 (18)
C15—H15	0.95	Co1—O1	1.9942 (9)
C16—C17	1.383 (2)	Co1—O2^i	2.2474 (9)
C16—H16	0.95	O2—Co1^i	2.2474 (9)
N1—C1—C2	109.67 (12)	C21—C20—C22	121.02 (11)
N1—C1—H1A	109.7	O2—C21—C20	124.06 (11)
C2—C1—H1A	109.7	O2—C21—C19^i	114.93 (11)
N1—C1—H1B	109.7	C20—C21—C19^i	121.01 (11)
C2—C1—H1B	109.7	C27—C22—C23	118.54 (12)
H1A—C1—H1B	108.2	C27—C22—C20	121.25 (12)
N2—C2—C3	121.71 (15)	C23—C22—C20	120.21 (12)
N2—C2—C1	115.70 (13)	C24—C23—C22	120.68 (13)
C3—C2—C1	122.55 (15)	C24—C23—H23	119.7
C4—C3—C2	119.19 (17)	C22—C23—H23	119.7
C4—C3—H3	120.4	C25—C24—C23	120.36 (14)
C2—C3—H3	120.4	C25—C24—H24	119.8
C3—C4—C5	119.17 (16)	C23—C24—H24	119.8
C3—C4—H4	120.4	C24—C25—C26	119.55 (13)
C5—C4—H4	120.4	C24—C25—H25	120.2
C6—C5—C4	118.70 (17)	C26—C25—H25	120.2
C6—C5—H5	120.7	C25—C26—C27	120.38 (14)
C4—C5—H5	120.7	C25—C26—H26	119.8
N2—C6—C5	122.49 (16)	C27—C26—H26	119.8
N2—C6—H6	118.8	C26—C27—C22	120.49 (13)
C5—C6—H6	118.8	C26—C27—H27	119.8
N1—C7—C8	109.65 (11)	C22—C27—H27	119.8
N1—C7—H7A	109.7	N5—C28—C29	179.4 (3)
C8—C7—H7A	109.7	C28—C29—H29A	109.5
N1—C7—H7B	109.7	C28—C29—H29B	109.5
C8—C7—H7B	109.7	H29A—C29—H29B	109.5
H7A—C7—H7B	108.2	C28—C29—H29C	109.5
N3—C8—C9	122.03 (14)	H29A—C29—H29C	109.5
N3—C8—C7	115.44 (12)	H29B—C29—H29C	109.5
C9—C8—C7	122.51 (13)	C1—N1—C7	111.39 (11)
C10—C9—C8	118.89 (14)	C1—N1—C13	112.40 (11)
C10—C9—H9	120.6	C7—N1—C13	111.08 (11)
C8—C9—H9	120.6	C1—N1—Co1	105.95 (8)
C9—C10—C11	119.21 (14)	C7—N1—Co1	106.89 (8)
C9—C10—H10	120.4	C13—N1—Co1	108.81 (8)
C11—C10—H10	120.4	C6—N2—C2	118.72 (13)
C12—C11—C10	118.93 (15)	C6—N2—Co1	124.03 (10)
C12—C11—H11	120.5	C2—N2—Co1	115.81 (10)
C10—C11—H11	120.5	C8—N3—C12	118.72 (12)
N3—C12—C11	122.22 (14)	C8—N3—Co1	117.39 (9)
N3—C12—H12	118.9	C12—N3—Co1	123.84 (9)
C11—C12—H12	118.9	C14—N4—C18	118.68 (11)
N1—C13—C14	110.52 (11)	C14—N4—Co1	118.30 (9)
N1—C13—H13A	109.5	C18—N4—Co1	122.63 (9)
C14—C13—H13A	109.5	F3—B1—F4	108.63 (13)
N1—C13—H13B	109.5	F3—B1—F1	109.30 (13)
C14—C13—H13B	109.5	F4—B1—F1	109.36 (13)
H13A—C13—H13B	108.1	F3—B1—F2	109.34 (12)
N4—C14—C15	122.05 (12)	F4—B1—F2	109.78 (12)
N4—C14—C13	115.80 (11)	F1—B1—F2	110.40 (12)
C15—C14—C13	122.11 (12)	O1—Co1—N4	108.84 (4)
C14—C15—C16	118.76 (13)	O1—Co1—N3	88.54 (4)
C14—C15—H15	120.6	N4—Co1—N3	107.28 (4)
C16—C15—H15	120.6	O1—Co1—N2	109.25 (4)
C17—C16—C15	119.29 (13)	N4—Co1—N2	128.56 (5)
C17—C16—H16	120.4	N3—Co1—N2	106.97 (5)
C15—C16—H16	120.4	O1—Co1—N1	164.73 (4)
C18—C17—C16	118.67 (13)	N4—Co1—N1	77.43 (4)
C18—C17—H17	120.7	N3—Co1—N1	76.24 (4)
C16—C17—H17	120.7	N2—Co1—N1	74.83 (5)
N4—C18—C17	122.53 (13)	O1—Co1—O2^i	74.68 (3)
N4—C18—H18	118.7	N4—Co1—O2^i	81.96 (4)
C17—C18—H18	118.7	N3—Co1—O2^i	162.86 (4)
O1—C19—C20	123.89 (11)	N2—Co1—O2^i	76.19 (4)
O1—C19—C21^i	114.29 (11)	N1—Co1—O2^i	120.43 (4)
C20—C19—C21^i	121.82 (11)	C19—O1—Co1	121.58 (8)
C19—C20—C21	117.11 (11)	C21—O2—Co1^i	113.37 (8)
C19—C20—C22	121.72 (11)

Symmetry code: (i) −x+1, −y+1, −z+1.

[{Tris[(pyridin-2-yl)methyl]amine}cobalt(III)]-µ-3,6-dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato-[diacetonitrilecobalt(II)]-µ-3,6-dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato-[{tris[(pyridin-2-yl)methyl]amine}cobalt(III)] bis(tetrafluoroborate) acetonitrile disolvate (Co3TPA2Ph2dhbq2BF44)

Crystal data

[Co3(C18H10O4)2(C18H18N4)2(C2H3N)2](BF4)2·2C2H3N	Z = 1
Mr = 1849.49	F(000) = 941
Triclinic, P1	Dx = 1.485 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.6863 (15) Å	Cell parameters from 1695 reflections
b = 12.962 (2) Å	θ = 2.5–16.6°
c = 15.377 (2) Å	µ = 0.69 mm^−1
α = 80.478 (10)°	T = 100 K
β = 80.379 (9)°	Piece, brown
γ = 85.651 (9)°	0.11 × 0.07 × 0.07 mm
V = 2068.5 (5) Å^3

Data collection

Bruker APEXII diffractometer	7308 independent reflections
Radiation source: sealed x-ray tube	2394 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.176
φ or ω oscillation scans	θmax = 25.0°, θmin = 1.4°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −12→12
Tmin = 0.632, Tmax = 0.745	k = −15→15
7308 measured reflections	l = −18→18

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.112	Hydrogen site location: mixed
wR(F^2) = 0.347	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.1391P)^2 + 4.3598P] where P = (Fo^2 + 2Fc^2)/3
7308 reflections	(Δ/σ)max < 0.001
547 parameters	Δρmax = 0.54 e Å^−3
79 restraints	Δρmin = −0.41 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	−0.2568 (13)	0.8653 (13)	0.6094 (9)	0.079 (5)
H1A	−0.2282	0.8337	0.5546	0.095*
H1B	−0.3348	0.9097	0.6011	0.095*
C2	−0.1599 (15)	0.9286 (15)	0.6232 (12)	0.087 (5)
C3	−0.1296 (19)	1.0301 (14)	0.5807 (12)	0.099 (6)
H3	−0.1789	1.0674	0.5386	0.119*
C4	−0.026 (2)	1.0754 (15)	0.6014 (14)	0.107 (6)
H4	−0.0066	1.1451	0.5746	0.128*
C5	0.0488 (18)	1.0217 (17)	0.6589 (13)	0.106 (6)
H5	0.1202	1.0523	0.672	0.127*
C6	0.0173 (15)	0.9212 (13)	0.6975 (12)	0.086 (5)
H6	0.0682	0.8839	0.7386	0.103*
C7	−0.3757 (14)	0.8241 (12)	0.7617 (11)	0.098 (6)
H7A	−0.3959	0.8996	0.7431	0.118*
H7B	−0.4559	0.7872	0.7729	0.118*
C8	−0.3191 (14)	0.8099 (12)	0.8468 (11)	0.083 (5)
C9	−0.3840 (15)	0.8357 (13)	0.9231 (13)	0.106 (6)
H9	−0.4694	0.863	0.927	0.128*
C10	−0.3209 (19)	0.8207 (15)	0.9957 (13)	0.114 (7)
H10	−0.3634	0.8363	1.0517	0.137*
C11	−0.1978 (18)	0.7836 (15)	0.9871 (12)	0.115 (6)
H11	−0.1534	0.7744	1.0367	0.138*
C12	−0.1396 (14)	0.7601 (12)	0.9083 (10)	0.081 (5)
H12	−0.0534	0.7345	0.9028	0.097*
C13	−0.3345 (10)	0.6870 (13)	0.6655 (9)	0.069 (4)
H13A	−0.4279	0.6964	0.669	0.083*
H13B	−0.298	0.6776	0.6036	0.083*
C14	−0.3041 (13)	0.5939 (13)	0.7260 (9)	0.068 (4)
C15	−0.3691 (13)	0.5029 (15)	0.7516 (9)	0.074 (4)
H15	−0.4443	0.4971	0.7278	0.088*
C16	−0.3284 (12)	0.4204 (12)	0.8104 (9)	0.068 (4)
H16	−0.3735	0.3579	0.827	0.082*
C17	−0.2180 (13)	0.4319 (12)	0.8450 (8)	0.067 (4)
H17	−0.1871	0.3769	0.8861	0.08*
C18	−0.1551 (11)	0.5221 (12)	0.8197 (9)	0.059 (4)
H18	−0.0811	0.5288	0.8446	0.071*
C19	0.1074 (10)	0.6450 (10)	0.6929 (8)	0.050 (3)
C20	0.0554 (9)	0.6593 (9)	0.6079 (8)	0.043 (3)
C21	0.1226 (9)	0.6270 (9)	0.5309 (7)	0.041 (3)
C22	0.2456 (9)	0.5799 (8)	0.5369 (8)	0.038 (3)
C23	0.2969 (10)	0.5683 (9)	0.6259 (8)	0.045 (3)
C24	0.2222 (10)	0.5979 (9)	0.7030 (8)	0.046 (3)
C25	0.0703 (10)	0.6467 (9)	0.4440 (8)	0.045 (3)
C26	−0.0575 (10)	0.6280 (9)	0.4437 (8)	0.051 (3)
H26	−0.109	0.5953	0.4959	0.061*
C27	−0.1060 (13)	0.6588 (10)	0.3645 (10)	0.068 (4)
H27	−0.1923	0.6467	0.3635	0.081*
C28	−0.0343 (12)	0.7061 (11)	0.2872 (9)	0.065 (4)
H28	−0.0703	0.726	0.2341	0.078*
C29	0.0870 (13)	0.7232 (11)	0.2888 (9)	0.068 (4)
H29	0.1365	0.7568	0.236	0.082*
C30	0.1435 (10)	0.6935 (10)	0.3652 (8)	0.057 (4)
H30	0.2307	0.7049	0.3639	0.068*
C31	0.2699 (10)	0.5818 (13)	0.7894 (9)	0.068 (4)
C32	0.2881 (11)	0.6648 (14)	0.8288 (9)	0.083 (4)
H32	0.2684	0.7334	0.8001	0.1*
C33	0.3345 (13)	0.6532 (17)	0.9092 (10)	0.112 (5)
H33	0.3443	0.7112	0.9376	0.134*
C34	0.3655 (15)	0.5503 (19)	0.9453 (12)	0.116 (5)
H34	0.3968	0.5397	1.0006	0.139*
C35	0.3550 (14)	0.4659 (18)	0.9091 (11)	0.112 (5)
H35	0.3787	0.3975	0.9362	0.135*
C36	0.3082 (12)	0.4836 (15)	0.8306 (10)	0.093 (4)
H36	0.3013	0.425	0.8021	0.112*
N1	−0.2851 (9)	0.7820 (10)	0.6863 (8)	0.076 (4)
N2	−0.0811 (11)	0.8729 (10)	0.6806 (8)	0.075 (4)
N3	−0.1977 (10)	0.7714 (9)	0.8380 (8)	0.068 (3)
N4	−0.1932 (9)	0.6028 (9)	0.7604 (7)	0.059 (3)
B1	0.656 (2)	0.115 (2)	0.391 (2)	0.122 (11)
B2	0.599 (4)	0.129 (4)	0.819 (3)	0.165 (13)
Co1	−0.12665 (15)	0.73475 (15)	0.72438 (11)	0.0611 (7)
Co2	0.5	0.5	0.5	0.0539 (8)
O1	0.0328 (6)	0.6865 (6)	0.7536 (5)	0.053 (2)
O2	−0.0599 (6)	0.7001 (6)	0.6115 (5)	0.053 (2)
O3	0.4102 (6)	0.5313 (6)	0.6220 (5)	0.054 (2)
O4	0.3160 (6)	0.5442 (6)	0.4748 (5)	0.042 (2)
F1	0.6965 (11)	0.0970 (10)	0.3014 (10)	0.160 (5)
F2	0.5412 (10)	0.1472 (12)	0.3938 (9)	0.188 (6)
F3	0.6644 (10)	0.0190 (9)	0.4449 (8)	0.150 (4)
F4	0.7433 (10)	0.1732 (8)	0.4099 (7)	0.121 (4)
F5	0.6912 (15)	0.0674 (12)	0.7810 (11)	0.253 (10)
F6	0.5607 (19)	0.2118 (13)	0.7744 (12)	0.235 (8)
F7	0.4930 (12)	0.0568 (10)	0.8416 (10)	0.186 (6)
F8	0.6185 (13)	0.1433 (13)	0.9025 (10)	0.201 (6)
N5	0.4569 (7)	0.3389 (8)	0.5397 (5)	0.063 (3)
C37	0.4694 (7)	0.2599 (8)	0.5689 (5)	0.105 (6)
C38	0.4720 (13)	0.1534 (8)	0.6065 (7)	0.208 (13)
H38A	0.4334	0.1459	0.6695	0.311*
H38B	0.5602	0.1252	0.6016	0.311*
H38C	0.4241	0.1147	0.5744	0.311*
N6	0.0813 (15)	0.7841 (12)	0.0339 (9)	0.113 (7)	0.486 (10)
C39	0.0841 (14)	0.8516 (12)	0.0627 (8)	0.113 (7)	0.486 (10)
C40	0.068 (2)	0.9436 (12)	0.1013 (9)	0.134 (8)	0.486 (10)
H40A	0.081	1.0045	0.0542	0.201*	0.486 (10)
H40B	0.1305	0.9419	0.1417	0.201*	0.486 (10)
H40C	−0.0178	0.9486	0.135	0.201*	0.486 (10)
N7	−0.072 (2)	1.0000 (18)	0.0962 (10)	0.113 (7)	0.092 (9)
C41	−0.156 (2)	0.967 (2)	0.1325 (12)	0.134 (8)	0.092 (9)
C42	−0.2543 (18)	0.902 (3)	0.1776 (16)	0.113 (7)	0.092 (9)
H42A	−0.2743	0.9138	0.24	0.17*	0.092 (9)
H42B	−0.2268	0.829	0.1754	0.17*	0.092 (9)
H42C	−0.3301	0.9196	0.1489	0.17*	0.092 (9)
N8	0.2573 (18)	0.9773 (16)	−0.1417 (10)	0.25 (3)	0.422 (10)
C43	0.2072 (16)	0.9443 (13)	−0.0791 (9)	0.134 (8)	0.422 (10)
C44	0.1446 (15)	0.8749 (11)	−0.0075 (8)	0.113 (7)	0.422 (10)
H44A	0.1411	0.8066	−0.0261	0.17*	0.422 (10)
H44B	0.058	0.9031	0.0101	0.17*	0.422 (10)
H44C	0.1911	0.8669	0.0432	0.17*	0.422 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.057 (9)	0.098 (13)	0.071 (10)	0.038 (9)	−0.005 (8)	−0.003 (10)
C2	0.058 (10)	0.083 (14)	0.114 (14)	0.022 (10)	−0.002 (10)	−0.022 (11)
C3	0.111 (15)	0.050 (12)	0.112 (14)	0.044 (11)	0.013 (12)	0.007 (10)
C4	0.111 (15)	0.070 (14)	0.124 (17)	0.003 (13)	0.024 (13)	−0.015 (12)
C5	0.094 (13)	0.089 (16)	0.124 (16)	0.011 (12)	0.013 (12)	−0.021 (12)
C6	0.071 (11)	0.052 (11)	0.127 (14)	0.006 (9)	0.023 (10)	−0.039 (11)
C7	0.073 (10)	0.091 (13)	0.116 (14)	0.040 (9)	0.002 (10)	−0.006 (11)
C8	0.070 (10)	0.098 (13)	0.076 (11)	0.036 (9)	0.001 (9)	−0.027 (9)
C9	0.065 (10)	0.129 (16)	0.121 (16)	0.034 (10)	0.017 (11)	−0.056 (13)
C10	0.095 (14)	0.152 (18)	0.108 (16)	0.016 (13)	0.000 (12)	−0.082 (14)
C11	0.107 (14)	0.162 (19)	0.079 (13)	−0.002 (13)	0.003 (11)	−0.049 (12)
C12	0.068 (9)	0.116 (14)	0.065 (11)	−0.004 (9)	−0.009 (9)	−0.036 (10)
C13	0.023 (6)	0.115 (14)	0.062 (9)	0.005 (7)	−0.008 (6)	0.006 (10)
C14	0.056 (9)	0.085 (12)	0.061 (10)	−0.008 (9)	0.004 (8)	−0.021 (9)
C15	0.056 (9)	0.117 (14)	0.045 (9)	0.006 (10)	0.004 (7)	−0.021 (9)
C16	0.049 (8)	0.091 (12)	0.066 (10)	−0.031 (8)	0.005 (7)	−0.020 (9)
C17	0.076 (10)	0.080 (11)	0.036 (8)	−0.011 (8)	0.008 (7)	−0.001 (7)
C18	0.046 (7)	0.077 (11)	0.054 (9)	−0.003 (8)	0.006 (7)	−0.020 (8)
C19	0.028 (6)	0.070 (10)	0.052 (8)	−0.003 (6)	−0.002 (6)	−0.014 (7)
C20	0.028 (6)	0.047 (8)	0.053 (8)	0.005 (5)	−0.013 (6)	−0.005 (6)
C21	0.027 (5)	0.049 (8)	0.045 (8)	0.009 (5)	−0.009 (5)	−0.007 (6)
C22	0.029 (6)	0.032 (7)	0.052 (8)	0.003 (5)	0.000 (6)	−0.009 (6)
C23	0.036 (7)	0.057 (9)	0.044 (8)	−0.002 (6)	−0.011 (6)	−0.013 (7)
C24	0.039 (7)	0.054 (9)	0.045 (8)	−0.017 (6)	−0.007 (6)	−0.003 (6)
C25	0.032 (6)	0.044 (8)	0.059 (8)	0.007 (5)	−0.011 (6)	−0.010 (6)
C26	0.049 (7)	0.042 (8)	0.063 (9)	0.008 (6)	−0.020 (6)	−0.002 (6)
C27	0.060 (8)	0.066 (10)	0.087 (11)	0.000 (7)	−0.040 (8)	−0.016 (9)
C28	0.059 (9)	0.078 (11)	0.056 (9)	0.014 (7)	−0.028 (7)	0.007 (8)
C29	0.062 (9)	0.095 (12)	0.047 (8)	0.007 (8)	−0.014 (7)	−0.010 (8)
C30	0.031 (6)	0.078 (10)	0.057 (9)	0.009 (6)	−0.002 (6)	−0.011 (7)
C31	0.026 (6)	0.134 (10)	0.043 (7)	−0.001 (6)	−0.003 (5)	−0.021 (6)
C32	0.045 (7)	0.150 (11)	0.062 (8)	0.002 (7)	−0.019 (6)	−0.031 (7)
C33	0.064 (9)	0.205 (13)	0.074 (9)	0.019 (9)	−0.025 (7)	−0.046 (8)
C34	0.065 (9)	0.207 (13)	0.077 (9)	0.022 (9)	−0.022 (8)	−0.025 (8)
C35	0.062 (9)	0.196 (13)	0.074 (9)	0.013 (9)	−0.015 (7)	−0.012 (8)
C36	0.051 (8)	0.150 (11)	0.074 (9)	−0.002 (7)	−0.010 (6)	−0.006 (7)
N1	0.043 (6)	0.077 (9)	0.092 (10)	0.015 (6)	0.015 (6)	−0.004 (8)
N2	0.052 (7)	0.083 (10)	0.085 (9)	0.016 (7)	0.004 (7)	−0.025 (7)
N3	0.061 (7)	0.075 (9)	0.070 (8)	0.011 (6)	0.000 (6)	−0.029 (7)
N4	0.043 (6)	0.094 (10)	0.045 (7)	0.007 (6)	−0.007 (5)	−0.035 (7)
B1	0.060 (14)	0.12 (2)	0.14 (2)	0.016 (14)	−0.003 (15)	0.07 (2)
B2	0.160 (15)	0.168 (16)	0.169 (15)	−0.015 (10)	−0.021 (10)	−0.031 (10)
Co1	0.0458 (10)	0.0783 (16)	0.0575 (12)	0.0152 (10)	−0.0049 (9)	−0.0172 (10)
Co2	0.0276 (12)	0.074 (2)	0.0623 (17)	0.0112 (12)	−0.0126 (11)	−0.0169 (14)
O1	0.036 (4)	0.070 (6)	0.053 (5)	0.006 (4)	−0.003 (4)	−0.018 (5)
O2	0.033 (4)	0.069 (6)	0.055 (5)	0.025 (4)	−0.013 (4)	−0.014 (4)
O3	0.030 (4)	0.072 (6)	0.064 (6)	0.010 (4)	−0.021 (4)	−0.014 (5)
O4	0.027 (4)	0.058 (6)	0.042 (5)	0.013 (4)	−0.012 (3)	−0.012 (4)
F1	0.124 (9)	0.183 (13)	0.168 (12)	−0.020 (8)	−0.026 (9)	−0.008 (10)
F2	0.076 (7)	0.274 (16)	0.190 (12)	0.040 (8)	−0.017 (7)	0.007 (11)
F3	0.136 (9)	0.129 (10)	0.181 (11)	−0.041 (7)	−0.054 (8)	0.033 (9)
F4	0.095 (7)	0.108 (8)	0.161 (10)	−0.015 (6)	−0.042 (7)	0.002 (7)
F5	0.237 (15)	0.199 (15)	0.288 (19)	−0.066 (12)	0.165 (15)	−0.119 (14)
F6	0.37 (2)	0.142 (13)	0.230 (17)	−0.044 (14)	−0.103 (16)	−0.064 (12)
F7	0.171 (11)	0.150 (12)	0.233 (15)	−0.043 (9)	0.013 (11)	−0.052 (10)
F8	0.169 (12)	0.286 (19)	0.156 (12)	−0.005 (11)	−0.001 (9)	−0.087 (12)
N5	0.044 (6)	0.070 (8)	0.074 (8)	−0.003 (6)	−0.013 (5)	−0.006 (6)
C37	0.099 (12)	0.080 (9)	0.131 (15)	0.000 (8)	−0.022 (11)	0.005 (8)
C38	0.33 (3)	0.092 (10)	0.22 (3)	−0.042 (12)	−0.15 (2)	0.021 (11)
N6	0.144 (15)	0.14 (2)	0.054 (12)	0.058 (13)	−0.039 (10)	−0.024 (10)
C39	0.144 (15)	0.14 (2)	0.054 (12)	0.058 (13)	−0.039 (10)	−0.024 (10)
C40	0.170 (16)	0.15 (2)	0.076 (13)	0.045 (14)	−0.023 (12)	−0.029 (11)
N7	0.144 (15)	0.14 (2)	0.054 (12)	0.058 (13)	−0.039 (10)	−0.024 (10)
C41	0.170 (16)	0.15 (2)	0.076 (13)	0.045 (14)	−0.023 (12)	−0.029 (11)
C42	0.144 (15)	0.14 (2)	0.054 (12)	0.058 (13)	−0.039 (10)	−0.024 (10)
N8	0.40 (7)	0.31 (5)	0.075 (17)	−0.14 (5)	0.01 (3)	−0.06 (2)
C43	0.170 (16)	0.15 (2)	0.076 (13)	0.045 (14)	−0.023 (12)	−0.029 (11)
C44	0.144 (15)	0.14 (2)	0.054 (12)	0.058 (13)	−0.039 (10)	−0.024 (10)

Geometric parameters (Å, º)

C1—C2	1.43 (2)	C27—C28	1.379 (17)
C1—N1	1.472 (16)	C27—H27	0.95
C1—H1A	0.99	C28—C29	1.337 (16)
C1—H1B	0.99	C28—H28	0.95
C2—N2	1.398 (19)	C29—C30	1.395 (16)
C2—C3	1.40 (2)	C29—H29	0.95
C3—C4	1.40 (2)	C30—H30	0.95
C3—H3	0.95	C31—C32	1.360 (19)
C4—C5	1.36 (2)	C31—C36	1.39 (2)
C4—H4	0.95	C32—C33	1.389 (19)
C5—C6	1.38 (2)	C32—H32	0.95
C5—H5	0.95	C33—C34	1.40 (2)
C6—N2	1.346 (17)	C33—H33	0.95
C6—H6	0.95	C34—C35	1.33 (2)
C7—C8	1.51 (2)	C34—H34	0.95
C7—N1	1.527 (16)	C35—C36	1.36 (2)
C7—H7A	0.99	C35—H35	0.95
C7—H7B	0.99	C36—H36	0.95
C8—C9	1.338 (19)	N1—Co1	1.908 (11)
C8—N3	1.348 (16)	N2—Co1	1.877 (13)
C9—C10	1.38 (2)	N3—Co1	1.906 (11)
C9—H9	0.95	N4—Co1	1.865 (12)
C10—C11	1.36 (2)	B1—F2	1.26 (2)
C10—H10	0.95	B1—F4	1.35 (3)
C11—C12	1.338 (18)	B1—F3	1.38 (2)
C11—H11	0.95	B1—F1	1.42 (3)
C12—N3	1.316 (16)	B2—F6	1.26 (4)
C12—H12	0.95	B2—F5	1.34 (4)
C13—C14	1.449 (18)	B2—F8	1.38 (4)
C13—N1	1.477 (17)	B2—F7	1.48 (4)
C13—H13A	0.99	Co1—O1	1.870 (7)
C13—H13B	0.99	Co1—O2	1.875 (7)
C14—C15	1.381 (18)	Co2—O3	2.048 (7)
C14—N4	1.396 (16)	Co2—O3^i	2.048 (7)
C15—C16	1.376 (18)	Co2—O4	2.087 (6)
C15—H15	0.95	Co2—O4^i	2.087 (6)
C16—C17	1.399 (17)	Co2—N5^i	2.138 (9)
C16—H16	0.95	Co2—N5	2.138 (9)
C17—C18	1.361 (17)	N5—C37	1.0568
C17—H17	0.95	C37—C38	1.4059
C18—N4	1.354 (15)	C38—H38A	0.98
C18—H18	0.95	C38—H38B	0.98
C19—O1	1.285 (12)	C38—H38C	0.98
C19—C24	1.348 (15)	N6—C39	1.0484
C19—C20	1.484 (15)	C39—C40	1.4046
C20—O2	1.300 (11)	C40—H40A	0.98
C20—C21	1.388 (14)	C40—H40B	0.98
C21—C22	1.417 (13)	C40—H40C	0.98
C21—C25	1.508 (15)	N7—C41	1.0577
C22—O4	1.244 (11)	C41—C42	1.4057
C22—C23	1.538 (15)	C42—H42A	0.98
C23—O3	1.264 (12)	C42—H42B	0.98
C23—C24	1.406 (15)	C42—H42C	0.98
C24—C31	1.480 (17)	N8—C43	1.0593
C25—C30	1.400 (15)	C43—C44	1.4091
C25—C26	1.406 (14)	C44—H44A	0.98
C26—C27	1.390 (16)	C44—H44B	0.98
C26—H26	0.95	C44—H44C	0.98
C2—C1—N1	110.4 (14)	C33—C32—H32	118.7
C2—C1—H1A	109.6	C32—C33—C34	115.2 (19)
N1—C1—H1A	109.6	C32—C33—H33	122.4
C2—C1—H1B	109.6	C34—C33—H33	122.4
N1—C1—H1B	109.6	C35—C34—C33	126 (2)
H1A—C1—H1B	108.1	C35—C34—H34	117.2
N2—C2—C3	119.3 (16)	C33—C34—H34	117.2
N2—C2—C1	111.7 (16)	C34—C35—C36	116 (2)
C3—C2—C1	128.6 (18)	C34—C35—H35	122.1
C4—C3—C2	119.0 (18)	C36—C35—H35	122.1
C4—C3—H3	120.5	C35—C36—C31	124.2 (19)
C2—C3—H3	120.5	C35—C36—H36	117.9
C5—C4—C3	121.3 (19)	C31—C36—H36	117.9
C5—C4—H4	119.4	C1—N1—C13	114.8 (13)
C3—C4—H4	119.4	C1—N1—C7	110.5 (11)
C4—C5—C6	118 (2)	C13—N1—C7	110.2 (11)
C4—C5—H5	121.1	C1—N1—Co1	106.5 (8)
C6—C5—H5	121.1	C13—N1—Co1	104.2 (8)
N2—C6—C5	124.0 (18)	C7—N1—Co1	110.3 (10)
N2—C6—H6	118	C6—N2—C2	118.5 (15)
C5—C6—H6	118	C6—N2—Co1	127.4 (12)
C8—C7—N1	111.8 (11)	C2—N2—Co1	114.1 (12)
C8—C7—H7A	109.3	C12—N3—C8	117.8 (12)
N1—C7—H7A	109.3	C12—N3—Co1	125.7 (10)
C8—C7—H7B	109.3	C8—N3—Co1	116.4 (10)
N1—C7—H7B	109.3	C18—N4—C14	118.3 (12)
H7A—C7—H7B	107.9	C18—N4—Co1	128.8 (9)
C9—C8—N3	123.7 (16)	C14—N4—Co1	112.6 (10)
C9—C8—C7	122.4 (15)	F2—B1—F4	121 (3)
N3—C8—C7	113.9 (12)	F2—B1—F3	110.1 (18)
C8—C9—C10	116.7 (15)	F4—B1—F3	106 (2)
C8—C9—H9	121.6	F2—B1—F1	105 (2)
C10—C9—H9	121.6	F4—B1—F1	106.5 (16)
C11—C10—C9	120.0 (16)	F3—B1—F1	107 (2)
C11—C10—H10	120	F6—B2—F5	120 (4)
C9—C10—H10	120	F6—B2—F8	112 (4)
C12—C11—C10	119.5 (18)	F5—B2—F8	112 (3)
C12—C11—H11	120.3	F6—B2—F7	108 (3)
C10—C11—H11	120.3	F5—B2—F7	101 (3)
N3—C12—C11	122.2 (15)	F8—B2—F7	102 (3)
N3—C12—H12	118.9	N4—Co1—O1	92.7 (4)
C11—C12—H12	118.9	N4—Co1—O2	90.8 (4)
C14—C13—N1	112.2 (12)	O1—Co1—O2	84.6 (3)
C14—C13—H13A	109.2	N4—Co1—N2	171.7 (5)
N1—C13—H13A	109.2	O1—Co1—N2	95.5 (5)
C14—C13—H13B	109.2	O2—Co1—N2	88.3 (4)
N1—C13—H13B	109.2	N4—Co1—N3	89.3 (4)
H13A—C13—H13B	107.9	O1—Co1—N3	96.6 (4)
C15—C14—N4	119.3 (14)	O2—Co1—N3	178.7 (4)
C15—C14—C13	128.7 (14)	N2—Co1—N3	91.4 (5)
N4—C14—C13	112.0 (13)	N4—Co1—N1	87.5 (5)
C16—C15—C14	122.1 (14)	O1—Co1—N1	176.0 (4)
C16—C15—H15	119	O2—Co1—N1	91.4 (4)
C14—C15—H15	119	N2—Co1—N1	84.2 (6)
C15—C16—C17	117.5 (13)	N3—Co1—N1	87.4 (5)
C15—C16—H16	121.2	O3—Co2—O3^i	180.0 (4)
C17—C16—H16	121.2	O3—Co2—O4	78.0 (3)
C18—C17—C16	119.9 (13)	O3^i—Co2—O4	102.0 (3)
C18—C17—H17	120.1	O3—Co2—O4^i	102.0 (3)
C16—C17—H17	120.1	O3^i—Co2—O4^i	78.0 (3)
N4—C18—C17	122.9 (13)	O4—Co2—O4^i	180
N4—C18—H18	118.5	O3—Co2—N5^i	90.4 (3)
C17—C18—H18	118.5	O3^i—Co2—N5^i	89.6 (3)
O1—C19—C24	124.7 (12)	O4—Co2—N5^i	87.3 (3)
O1—C19—C20	111.9 (10)	O4^i—Co2—N5^i	92.7 (3)
C24—C19—C20	123.3 (11)	O3—Co2—N5	89.6 (3)
O2—C20—C21	122.2 (10)	O3^i—Co2—N5	90.4 (3)
O2—C20—C19	115.2 (10)	O4—Co2—N5	92.7 (3)
C21—C20—C19	122.5 (10)	O4^i—Co2—N5	87.3 (3)
C20—C21—C22	116.5 (10)	N5^i—Co2—N5	180
C20—C21—C25	121.6 (9)	C19—O1—Co1	115.1 (7)
C22—C21—C25	121.8 (10)	C20—O2—Co1	112.6 (7)
O4—C22—C21	124.3 (11)	C23—O3—Co2	116.6 (7)
O4—C22—C23	116.4 (9)	C22—O4—Co2	114.3 (7)
C21—C22—C23	119.3 (10)	C37—N5—Co2	157.4 (3)
O3—C23—C24	124.6 (11)	N5—C37—C38	173.5
O3—C23—C22	113.8 (10)	C37—C38—H38A	109.5
C24—C23—C22	121.6 (10)	C37—C38—H38B	109.5
C19—C24—C23	116.5 (11)	H38A—C38—H38B	109.5
C19—C24—C31	122.1 (11)	C37—C38—H38C	109.5
C23—C24—C31	121.4 (11)	H38A—C38—H38C	109.5
C30—C25—C26	119.3 (11)	H38B—C38—H38C	109.5
C30—C25—C21	120.7 (10)	N6—C39—C40	171.4
C26—C25—C21	119.7 (10)	C39—C40—H40A	109.5
C27—C26—C25	117.9 (12)	C39—C40—H40B	109.5
C27—C26—H26	121.1	H40A—C40—H40B	109.5
C25—C26—H26	121.1	C39—C40—H40C	109.5
C28—C27—C26	122.8 (12)	H40A—C40—H40C	109.5
C28—C27—H27	118.6	H40B—C40—H40C	109.5
C26—C27—H27	118.6	N7—C41—C42	167.4
C29—C28—C27	118.5 (12)	C41—C42—H42A	109.5
C29—C28—H28	120.8	C41—C42—H42B	109.5
C27—C28—H28	120.8	H42A—C42—H42B	109.5
C28—C29—C30	122.3 (12)	C41—C42—H42C	109.5
C28—C29—H29	118.8	H42A—C42—H42C	109.5
C30—C29—H29	118.8	H42B—C42—H42C	109.5
C29—C30—C25	119.2 (11)	N8—C43—C44	163.8
C29—C30—H30	120.4	C43—C44—H44A	109.5
C25—C30—H30	120.4	C43—C44—H44B	109.5
C32—C31—C36	116.6 (15)	H44A—C44—H44B	109.5
C32—C31—C24	120.7 (15)	C43—C44—H44C	109.5
C36—C31—C24	122.5 (15)	H44A—C44—H44C	109.5
C31—C32—C33	122.6 (17)	H44B—C44—H44C	109.5
C31—C32—H32	118.7
N1—C1—C2—N2	26.3 (15)	C32—C33—C34—C35	1 (3)
N1—C1—C2—C3	−160.7 (14)	C33—C34—C35—C36	−1 (3)
N2—C2—C3—C4	−4 (2)	C34—C35—C36—C31	−1 (2)
C1—C2—C3—C4	−176.5 (15)	C32—C31—C36—C35	4 (2)
C2—C3—C4—C5	2 (3)	C24—C31—C36—C35	178.6 (12)
C3—C4—C5—C6	−1 (3)	C2—C1—N1—C13	−153.1 (11)
C4—C5—C6—N2	1 (2)	C2—C1—N1—C7	81.5 (14)
N1—C7—C8—C9	−176.2 (15)	C2—C1—N1—Co1	−38.4 (13)
N1—C7—C8—N3	5 (2)	C14—C13—N1—C1	152.2 (10)
N3—C8—C9—C10	0 (3)	C14—C13—N1—C7	−82.2 (13)
C7—C8—C9—C10	−178.8 (17)	C14—C13—N1—Co1	36.1 (11)
C8—C9—C10—C11	1 (3)	C8—C7—N1—C1	−121.7 (14)
C9—C10—C11—C12	−1 (3)	C8—C7—N1—C13	110.4 (14)
C10—C11—C12—N3	0 (3)	C8—C7—N1—Co1	−4.1 (16)
N1—C13—C14—C15	152.5 (12)	C5—C6—N2—C2	−3 (2)
N1—C13—C14—N4	−27.5 (14)	C5—C6—N2—Co1	176.4 (10)
N4—C14—C15—C16	0.3 (19)	C3—C2—N2—C6	4.0 (19)
C13—C14—C15—C16	−179.8 (13)	C1—C2—N2—C6	177.8 (11)
C14—C15—C16—C17	0.7 (19)	C3—C2—N2—Co1	−175.1 (11)
C15—C16—C17—C18	−0.4 (18)	C1—C2—N2—Co1	−1.3 (14)
C16—C17—C18—N4	−0.9 (18)	C11—C12—N3—C8	1 (2)
O1—C19—C20—O2	−7.1 (15)	C11—C12—N3—Co1	−177.1 (12)
C24—C19—C20—O2	175.7 (10)	C9—C8—N3—C12	−1 (2)
O1—C19—C20—C21	175.8 (10)	C7—C8—N3—C12	177.5 (14)
C24—C19—C20—C21	−1.4 (18)	C9—C8—N3—Co1	177.5 (13)
O2—C20—C21—C22	−177.5 (10)	C7—C8—N3—Co1	−3.9 (17)
C19—C20—C21—C22	−0.7 (16)	C17—C18—N4—C14	1.9 (17)
O2—C20—C21—C25	5.9 (17)	C17—C18—N4—Co1	175.1 (8)
C19—C20—C21—C25	−177.3 (10)	C15—C14—N4—C18	−1.5 (17)
C20—C21—C22—O4	177.8 (10)	C13—C14—N4—C18	178.5 (10)
C25—C21—C22—O4	−5.6 (17)	C15—C14—N4—Co1	−175.8 (9)
C20—C21—C22—C23	−0.4 (15)	C13—C14—N4—Co1	4.2 (13)
C25—C21—C22—C23	176.2 (10)	C18—N4—Co1—O1	24.4 (10)
O4—C22—C23—O3	5.8 (14)	C14—N4—Co1—O1	−162.1 (8)
C21—C22—C23—O3	−175.8 (10)	C18—N4—Co1—O2	109.1 (9)
O4—C22—C23—C24	−174.8 (10)	C14—N4—Co1—O2	−77.4 (8)
C21—C22—C23—C24	3.6 (16)	C18—N4—Co1—N3	−72.2 (10)
O1—C19—C24—C23	−172.5 (11)	C14—N4—Co1—N3	101.3 (8)
C20—C19—C24—C23	4.4 (17)	C18—N4—Co1—N1	−159.6 (10)
O1—C19—C24—C31	5 (2)	C14—N4—Co1—N1	13.9 (8)
C20—C19—C24—C31	−178.1 (12)	C6—N2—Co1—O1	−20.1 (11)
O3—C23—C24—C19	173.9 (11)	C2—N2—Co1—O1	158.9 (9)
C22—C23—C24—C19	−5.4 (16)	C6—N2—Co1—O2	−104.6 (11)
O3—C23—C24—C31	−3.6 (19)	C2—N2—Co1—O2	74.5 (9)
C22—C23—C24—C31	177.0 (11)	C6—N2—Co1—N3	76.7 (11)
C20—C21—C25—C30	129.0 (12)	C2—N2—Co1—N3	−104.3 (9)
C22—C21—C25—C30	−47.5 (16)	C6—N2—Co1—N1	163.9 (11)
C20—C21—C25—C26	−44.4 (16)	C2—N2—Co1—N1	−17.1 (9)
C22—C21—C25—C26	139.2 (11)	C24—C19—O1—Co1	−174.4 (10)
C30—C25—C26—C27	−1.0 (17)	C20—C19—O1—Co1	8.4 (12)
C21—C25—C26—C27	172.4 (10)	N4—Co1—O1—C19	84.5 (8)
C25—C26—C27—C28	0.2 (19)	O2—Co1—O1—C19	−6.1 (8)
C26—C27—C28—C29	0 (2)	N2—Co1—O1—C19	−93.8 (8)
C27—C28—C29—C30	1 (2)	N3—Co1—O1—C19	174.1 (8)
C28—C29—C30—C25	−2 (2)	C21—C20—O2—Co1	179.4 (9)
C26—C25—C30—C29	1.8 (18)	C19—C20—O2—Co1	2.3 (12)
C21—C25—C30—C29	−171.6 (11)	N4—Co1—O2—C20	−90.9 (8)
C19—C24—C31—C32	−61.5 (16)	O1—Co1—O2—C20	1.7 (7)
C23—C24—C31—C32	115.9 (14)	N2—Co1—O2—C20	97.4 (8)
C19—C24—C31—C36	124.0 (14)	N1—Co1—O2—C20	−178.4 (8)
C23—C24—C31—C36	−58.5 (16)	C24—C23—O3—Co2	−177.7 (9)
C36—C31—C32—C33	−4.3 (19)	C22—C23—O3—Co2	1.7 (12)
C24—C31—C32—C33	−179.0 (12)	C21—C22—O4—Co2	171.7 (8)
C31—C32—C33—C34	2 (2)	C23—C22—O4—Co2	−10.1 (11)

Symmetry code: (i) −x+1, −y+1, −z+1.

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}zinc(II)] bis(tetrafluoroborate)–acetonitrile–diethyl ether (1/0.9/0.1) (Zn2TPA2Ph2dhbqBF42)

Crystal data

[Zn2(C18H10O4)(C18H18N4)2](BF4)2·0.892C2H3N·0.108C4H10O	Z = 1
Mr = 1220.02	F(000) = 624
Triclinic, P1	Dx = 1.511 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.9172 (7) Å	Cell parameters from 9695 reflections
b = 11.0896 (7) Å	θ = 2.3–28.4°
c = 12.1795 (8) Å	µ = 0.98 mm^−1
α = 101.725 (3)°	T = 100 K
β = 105.794 (3)°	Prism, purple
γ = 101.012 (3)°	0.77 × 0.23 × 0.1 mm
V = 1340.94 (15) Å^3

Data collection

Bruker APEXII diffractometer	6735 independent reflections
Radiation source: sealed x-ray tube	6444 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
φ or ω oscillation scans	θmax = 28.5°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −14→14
Tmin = 0.567, Tmax = 0.746	k = −14→14
13338 measured reflections	l = −16→16

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	Hydrogen site location: mixed
wR(F^2) = 0.07	H-atom parameters constrained
S = 1.06	w = 1/[σ^2(Fo^2) + (0.0318P)^2 + 0.6647P] where P = (Fo^2 + 2Fc^2)/3
6735 reflections	(Δ/σ)max = 0.002
472 parameters	Δρmax = 0.44 e Å^−3
172 restraints	Δρmin = −0.40 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.20598 (13)	0.54132 (12)	0.10900 (12)	0.0191 (2)
H1A	0.232	0.4689	0.1363	0.023*
H1B	0.1717	0.5148	0.0213	0.023*
C2	0.09926 (12)	0.57412 (12)	0.15682 (11)	0.0167 (2)
C3	0.01684 (14)	0.48546 (13)	0.18793 (13)	0.0216 (3)
H3	0.0289	0.4022	0.1835	0.026*
C4	−0.08357 (14)	0.52002 (14)	0.22564 (13)	0.0236 (3)
H4	−0.1415	0.4606	0.2471	0.028*
C5	−0.09824 (14)	0.64198 (14)	0.23161 (13)	0.0242 (3)
H5	−0.1667	0.6679	0.2565	0.029*
C6	−0.01106 (13)	0.72533 (13)	0.20051 (13)	0.0220 (3)
H6	−0.0202	0.8096	0.2056	0.026*
C7	0.40599 (13)	0.66336 (13)	0.27084 (11)	0.0190 (2)
H7A	0.4995	0.695	0.2773	0.023*
H7B	0.3944	0.5777	0.2849	0.023*
C9	0.3968 (3)	0.7320 (3)	0.4775 (2)	0.0229 (3)	0.892 (3)
H9	0.4237	0.6591	0.4938	0.028*	0.892 (3)
C10	0.3778 (3)	0.8200 (3)	0.5650 (3)	0.0300 (5)	0.892 (3)
H10	0.3903	0.8079	0.6419	0.036*	0.892 (3)
C11	0.3402 (3)	0.9264 (3)	0.5389 (3)	0.0288 (5)	0.892 (3)
H11	0.3292	0.9897	0.5983	0.035*	0.892 (3)
C12	0.3190 (2)	0.9384 (3)	0.4252 (3)	0.0215 (3)	0.892 (3)
H12	0.2918	1.0103	0.4067	0.026*	0.892 (3)
C8	0.37624 (12)	0.75137 (12)	0.36565 (11)	0.0159 (2)
N3	0.33567 (11)	0.85179 (10)	0.33967 (9)	0.0157 (2)
C9B	0.3896 (17)	0.722 (2)	0.4725 (16)	0.0229 (3)	0.108 (3)
H9B	0.4187	0.6494	0.4867	0.028*	0.108 (3)
C10B	0.359 (3)	0.802 (3)	0.558 (2)	0.0300 (5)	0.108 (3)
H10B	0.3667	0.785	0.6325	0.036*	0.108 (3)
C11B	0.317 (3)	0.905 (3)	0.533 (2)	0.0288 (5)	0.108 (3)
H11B	0.2953	0.9611	0.5906	0.035*	0.108 (3)
C12B	0.3061 (16)	0.929 (2)	0.424 (2)	0.0215 (3)	0.108 (3)
H12B	0.277	1.0007	0.4081	0.026*	0.108 (3)
C13	0.39964 (12)	0.65042 (12)	0.06705 (11)	0.0157 (2)
H13A	0.3397	0.623	−0.0159	0.019*
H13B	0.4546	0.5895	0.0775	0.019*
C14	0.48650 (12)	0.78297 (12)	0.09290 (10)	0.0145 (2)
C15	0.61370 (13)	0.80499 (13)	0.08780 (11)	0.0192 (2)
H15	0.6512	0.736	0.0696	0.023*
C16	0.68524 (13)	0.92977 (14)	0.10978 (12)	0.0209 (3)
H16	0.7727	0.9472	0.1067	0.025*
C17	0.62873 (13)	1.02881 (13)	0.13625 (11)	0.0187 (2)
H17	0.6759	1.1149	0.1506	0.022*
C18	0.50186 (12)	0.99935 (12)	0.14126 (10)	0.0154 (2)
H18	0.4626	1.0668	0.16	0.019*
C19	0.06548 (11)	0.90091 (10)	−0.01878 (10)	0.0109 (2)
C20	0.10185 (11)	1.00013 (11)	0.10127 (10)	0.0114 (2)
C21	0.03649 (11)	1.09545 (10)	0.11716 (10)	0.0113 (2)
C22	0.07635 (12)	1.19010 (11)	0.23442 (10)	0.0128 (2)
C23	0.20797 (12)	1.25997 (12)	0.28990 (11)	0.0179 (2)
H23	0.2719	1.2463	0.2526	0.022*
C24	0.24589 (14)	1.34908 (13)	0.39906 (13)	0.0238 (3)
H24	0.3355	1.3962	0.4357	0.029*
C25	0.15393 (15)	1.36982 (14)	0.45508 (12)	0.0266 (3)
H25	0.1804	1.4305	0.53	0.032*
C26	0.02328 (15)	1.30140 (14)	0.40089 (12)	0.0251 (3)
H26	−0.0403	1.3155	0.4385	0.03*
C27	−0.01505 (13)	1.21208 (12)	0.29144 (11)	0.0181 (2)
H27	−0.1049	1.1654	0.2551	0.022*
N1	0.32200 (10)	0.65150 (10)	0.14916 (9)	0.01378 (19)
N2	0.08588 (10)	0.69266 (10)	0.16350 (10)	0.0167 (2)
N4	0.43229 (10)	0.87888 (10)	0.12060 (9)	0.01344 (19)
O1	0.13171 (8)	0.82023 (8)	−0.02084 (7)	0.01348 (16)
O2	0.19365 (9)	0.98736 (8)	0.18393 (8)	0.01525 (17)
B1	0.5541 (2)	0.4112 (2)	0.2310 (2)	0.0179 (4)	0.892 (3)
F1	0.5475 (6)	0.4337 (5)	0.3450 (3)	0.0285 (4)	0.892 (3)
F2	0.61843 (17)	0.31570 (15)	0.21068 (14)	0.0312 (3)	0.892 (3)
F3	0.42782 (10)	0.37521 (12)	0.15042 (9)	0.0310 (3)	0.892 (3)
F4	0.62347 (14)	0.52260 (15)	0.21670 (16)	0.0330 (4)	0.892 (3)
B1B	0.5592 (18)	0.3869 (19)	0.2406 (19)	0.031 (4)	0.108 (3)
F1B	0.546 (5)	0.443 (4)	0.348 (3)	0.0285 (4)	0.108 (3)
F2B	0.6653 (13)	0.3350 (13)	0.2580 (14)	0.035 (3)	0.108 (3)
F3B	0.4426 (11)	0.2930 (15)	0.1770 (11)	0.059 (4)	0.108 (3)
F4B	0.5778 (17)	0.4763 (15)	0.1783 (13)	0.043 (3)	0.108 (3)
Zn1	0.25271 (2)	0.82562 (2)	0.15287 (2)	0.01181 (5)
C28	1.045 (2)	1.042 (2)	0.5454 (16)	0.091 (4)	0.4461 (17)
H28A	1.0891	1.1113	0.5202	0.137*	0.4461 (17)
H28B	1.1085	0.9961	0.578	0.137*	0.4461 (17)
H28C	1.0083	1.0764	0.6062	0.137*	0.4461 (17)
C29	0.929 (3)	0.953 (2)	0.441 (2)	0.111 (3)	0.4461 (17)
N5	0.8514 (10)	0.8970 (8)	0.3657 (6)	0.137 (3)	0.4461 (17)
C30	0.946 (4)	0.868 (3)	0.427 (3)	0.116 (5)	0.0539 (17)
H30A	0.9897	0.8039	0.4555	0.139*	0.0539 (17)
H30B	0.9441	0.86	0.3445	0.139*	0.0539 (17)
C31	0.803 (4)	0.836 (4)	0.430 (4)	0.105 (6)	0.0539 (17)
H31A	0.756	0.7493	0.3793	0.157*	0.0539 (17)
H31B	0.8038	0.8408	0.5112	0.157*	0.0539 (17)
H31C	0.7581	0.897	0.4001	0.157*	0.0539 (17)
O3	1.023 (4)	0.993 (3)	0.499 (3)	0.111 (4)	0.0539 (17)
C32	1.157 (4)	1.023 (4)	0.497 (4)	0.110 (5)	0.0539 (17)
H32A	1.1563	1.0169	0.4146	0.132*	0.0539 (17)
H32B	1.202	0.9606	0.5258	0.132*	0.0539 (17)
C33	1.236 (4)	1.162 (4)	0.578 (4)	0.105 (6)	0.0539 (17)
H33A	1.326	1.1809	0.5752	0.157*	0.0539 (17)
H33B	1.1918	1.2245	0.5486	0.157*	0.0539 (17)
H33C	1.2374	1.1683	0.6596	0.157*	0.0539 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0210 (6)	0.0126 (5)	0.0251 (6)	0.0045 (5)	0.0098 (5)	0.0050 (5)
C2	0.0169 (5)	0.0149 (5)	0.0183 (6)	0.0047 (4)	0.0046 (5)	0.0059 (4)
C3	0.0227 (6)	0.0165 (6)	0.0276 (7)	0.0049 (5)	0.0087 (5)	0.0099 (5)
C4	0.0205 (6)	0.0242 (7)	0.0285 (7)	0.0030 (5)	0.0100 (5)	0.0119 (5)
C5	0.0188 (6)	0.0254 (7)	0.0321 (7)	0.0069 (5)	0.0123 (5)	0.0093 (6)
C6	0.0191 (6)	0.0187 (6)	0.0323 (7)	0.0081 (5)	0.0107 (5)	0.0099 (5)
C7	0.0239 (6)	0.0227 (6)	0.0155 (6)	0.0148 (5)	0.0056 (5)	0.0088 (5)
C9	0.0323 (8)	0.0204 (9)	0.0152 (6)	0.0074 (6)	0.0035 (5)	0.0081 (6)
C10	0.0464 (14)	0.0283 (13)	0.0129 (7)	0.0081 (10)	0.0061 (8)	0.0064 (8)
C11	0.0429 (15)	0.0241 (13)	0.0166 (7)	0.0089 (10)	0.0092 (9)	0.0000 (8)
C12	0.0273 (8)	0.0183 (7)	0.0184 (6)	0.0083 (6)	0.0065 (6)	0.0033 (5)
C8	0.0171 (5)	0.0165 (5)	0.0137 (5)	0.0055 (4)	0.0027 (4)	0.0052 (4)
N3	0.0184 (5)	0.0160 (5)	0.0144 (5)	0.0068 (4)	0.0053 (4)	0.0054 (4)
C9B	0.0323 (8)	0.0204 (9)	0.0152 (6)	0.0074 (6)	0.0035 (5)	0.0081 (6)
C10B	0.0464 (14)	0.0283 (13)	0.0129 (7)	0.0081 (10)	0.0061 (8)	0.0064 (8)
C11B	0.0429 (15)	0.0241 (13)	0.0166 (7)	0.0089 (10)	0.0092 (9)	0.0000 (8)
C12B	0.0273 (8)	0.0183 (7)	0.0184 (6)	0.0083 (6)	0.0065 (6)	0.0033 (5)
C13	0.0178 (5)	0.0144 (5)	0.0160 (5)	0.0058 (4)	0.0071 (4)	0.0033 (4)
C14	0.0158 (5)	0.0164 (5)	0.0108 (5)	0.0055 (4)	0.0032 (4)	0.0029 (4)
C15	0.0174 (6)	0.0219 (6)	0.0190 (6)	0.0075 (5)	0.0073 (5)	0.0031 (5)
C16	0.0151 (6)	0.0267 (7)	0.0193 (6)	0.0029 (5)	0.0061 (5)	0.0045 (5)
C17	0.0169 (6)	0.0198 (6)	0.0160 (6)	0.0003 (5)	0.0025 (4)	0.0053 (5)
C18	0.0172 (5)	0.0157 (5)	0.0119 (5)	0.0046 (4)	0.0019 (4)	0.0042 (4)
C19	0.0110 (5)	0.0087 (5)	0.0140 (5)	0.0026 (4)	0.0045 (4)	0.0045 (4)
C20	0.0113 (5)	0.0101 (5)	0.0132 (5)	0.0028 (4)	0.0035 (4)	0.0046 (4)
C21	0.0116 (5)	0.0090 (5)	0.0128 (5)	0.0029 (4)	0.0028 (4)	0.0028 (4)
C22	0.0150 (5)	0.0101 (5)	0.0126 (5)	0.0044 (4)	0.0023 (4)	0.0035 (4)
C23	0.0148 (5)	0.0160 (6)	0.0204 (6)	0.0052 (4)	0.0033 (5)	0.0014 (5)
C24	0.0183 (6)	0.0205 (6)	0.0231 (6)	0.0024 (5)	−0.0008 (5)	−0.0017 (5)
C25	0.0302 (7)	0.0248 (7)	0.0168 (6)	0.0046 (6)	0.0038 (5)	−0.0037 (5)
C26	0.0269 (7)	0.0279 (7)	0.0196 (6)	0.0053 (6)	0.0117 (5)	0.0004 (5)
C27	0.0168 (6)	0.0181 (6)	0.0176 (6)	0.0018 (5)	0.0061 (5)	0.0030 (5)
N1	0.0157 (5)	0.0135 (5)	0.0135 (5)	0.0061 (4)	0.0048 (4)	0.0043 (4)
N2	0.0161 (5)	0.0152 (5)	0.0207 (5)	0.0057 (4)	0.0059 (4)	0.0075 (4)
N4	0.0144 (4)	0.0148 (5)	0.0112 (4)	0.0049 (4)	0.0027 (4)	0.0046 (4)
O1	0.0145 (4)	0.0116 (4)	0.0149 (4)	0.0065 (3)	0.0031 (3)	0.0041 (3)
O2	0.0163 (4)	0.0132 (4)	0.0148 (4)	0.0072 (3)	0.0005 (3)	0.0037 (3)
B1	0.0190 (8)	0.0204 (9)	0.0201 (9)	0.0090 (7)	0.0101 (7)	0.0094 (7)
F1	0.0402 (5)	0.0344 (11)	0.0183 (4)	0.0193 (6)	0.0114 (4)	0.0117 (5)
F2	0.0420 (8)	0.0305 (7)	0.0367 (8)	0.0247 (7)	0.0221 (6)	0.0161 (6)
F3	0.0249 (5)	0.0357 (7)	0.0240 (5)	0.0079 (4)	0.0018 (4)	−0.0017 (4)
F4	0.0253 (6)	0.0298 (7)	0.0590 (10)	0.0120 (5)	0.0238 (6)	0.0261 (7)
B1B	0.035 (7)	0.037 (7)	0.025 (6)	0.015 (5)	0.012 (5)	0.013 (5)
F1B	0.0402 (5)	0.0344 (11)	0.0183 (4)	0.0193 (6)	0.0114 (4)	0.0117 (5)
F2B	0.040 (6)	0.034 (6)	0.055 (8)	0.019 (5)	0.033 (5)	0.027 (6)
F3B	0.048 (5)	0.075 (8)	0.041 (5)	0.006 (5)	0.022 (4)	−0.013 (5)
F4B	0.075 (10)	0.049 (7)	0.043 (6)	0.047 (6)	0.045 (6)	0.030 (6)
Zn1	0.01294 (7)	0.01125 (7)	0.01313 (7)	0.00633 (5)	0.00363 (5)	0.00518 (5)
C28	0.124 (9)	0.113 (6)	0.054 (6)	0.063 (6)	0.037 (6)	0.020 (5)
C29	0.158 (8)	0.114 (5)	0.062 (5)	0.102 (5)	0.010 (5)	−0.005 (4)
N5	0.202 (7)	0.112 (5)	0.071 (4)	0.122 (5)	−0.021 (4)	−0.017 (3)
C30	0.164 (9)	0.116 (6)	0.065 (6)	0.100 (7)	0.009 (6)	−0.003 (6)
C31	0.160 (10)	0.106 (8)	0.060 (8)	0.114 (8)	0.020 (8)	−0.002 (7)
O3	0.155 (9)	0.116 (6)	0.063 (6)	0.095 (7)	0.013 (7)	0.000 (6)
C32	0.153 (10)	0.118 (8)	0.064 (8)	0.090 (8)	0.019 (8)	0.003 (7)
C33	0.160 (10)	0.106 (8)	0.060 (8)	0.114 (8)	0.020 (8)	−0.002 (7)

Geometric parameters (Å, º)

C1—N1	1.4714 (16)	C18—H18	0.95
C1—C2	1.5080 (18)	C19—O1	1.2538 (14)
C1—H1A	0.99	C19—C21^i	1.4097 (15)
C1—H1B	0.99	C19—C20	1.5392 (16)
C2—N2	1.3389 (16)	C20—O2	1.2653 (14)
C2—C3	1.3852 (18)	C20—C21	1.3943 (16)
C3—C4	1.386 (2)	C21—C19^i	1.4097 (15)
C3—H3	0.95	C21—C22	1.4862 (15)
C4—C5	1.382 (2)	C22—C27	1.3924 (17)
C4—H4	0.95	C22—C23	1.3982 (16)
C5—C6	1.3806 (19)	C23—C24	1.3877 (18)
C5—H5	0.95	C23—H23	0.95
C6—N2	1.3395 (17)	C24—C25	1.387 (2)
C6—H6	0.95	C24—H24	0.95
C7—N1	1.4795 (15)	C25—C26	1.384 (2)
C7—C8	1.5028 (17)	C25—H25	0.95
C7—H7A	0.99	C26—C27	1.3909 (18)
C7—H7B	0.99	C26—H26	0.95
C9—C10	1.380 (3)	C27—H27	0.95
C9—C8	1.387 (3)	N1—Zn1	2.2010 (10)
C9—H9	0.95	N2—Zn1	2.1652 (11)
C10—C11	1.389 (3)	N4—Zn1	2.1019 (11)
C10—H10	0.95	O1—Zn1	2.1497 (8)
C11—C12	1.379 (3)	O2—Zn1	2.0186 (9)
C11—H11	0.95	B1—F1	1.384 (3)
C12—N3	1.343 (2)	B1—F3	1.385 (2)
C12—H12	0.95	B1—F4	1.389 (2)
C8—N3	1.3386 (16)	B1—F2	1.396 (2)
C8—C9B	1.382 (17)	B1B—F2B	1.375 (17)
N3—C12B	1.348 (17)	B1B—F4B	1.383 (17)
N3—Zn1	2.1425 (10)	B1B—F1B	1.386 (17)
C9B—C10B	1.377 (17)	B1B—F3B	1.390 (17)
C9B—H9B	0.95	C28—C29	1.521 (12)
C10B—C11B	1.378 (17)	C28—H28A	0.98
C10B—H10B	0.95	C28—H28B	0.98
C11B—C12B	1.379 (17)	C28—H28C	0.98
C11B—H11B	0.95	C29—N5	1.05 (3)
C12B—H12B	0.95	C30—O3	1.440 (5)
C13—N1	1.4762 (15)	C30—C31	1.544 (5)
C13—C14	1.5087 (17)	C30—H30A	0.99
C13—H13A	0.99	C30—H30B	0.99
C13—H13B	0.99	C31—H31A	0.98
C14—N4	1.3411 (16)	C31—H31B	0.98
C14—C15	1.3840 (17)	C31—H31C	0.98
C15—C16	1.3854 (19)	O3—C32	1.45 (2)
C15—H15	0.95	C32—C33	1.58 (2)
C16—C17	1.383 (2)	C32—H32A	0.99
C16—H16	0.95	C32—H32B	0.99
C17—C18	1.3821 (18)	C33—H33A	0.98
C17—H17	0.95	C33—H33B	0.98
C18—N4	1.3405 (16)	C33—H33C	0.98
N1—C1—C2	110.83 (10)	C27—C22—C21	121.46 (11)
N1—C1—H1A	109.5	C23—C22—C21	120.15 (11)
C2—C1—H1A	109.5	C24—C23—C22	120.52 (12)
N1—C1—H1B	109.5	C24—C23—H23	119.7
C2—C1—H1B	109.5	C22—C23—H23	119.7
H1A—C1—H1B	108.1	C25—C24—C23	120.52 (13)
N2—C2—C3	121.96 (12)	C25—C24—H24	119.7
N2—C2—C1	116.02 (11)	C23—C24—H24	119.7
C3—C2—C1	121.98 (12)	C26—C25—C24	119.48 (13)
C2—C3—C4	119.01 (12)	C26—C25—H25	120.3
C2—C3—H3	120.5	C24—C25—H25	120.3
C4—C3—H3	120.5	C25—C26—C27	120.14 (13)
C5—C4—C3	119.11 (13)	C25—C26—H26	119.9
C5—C4—H4	120.4	C27—C26—H26	119.9
C3—C4—H4	120.4	C26—C27—C22	120.95 (12)
C6—C5—C4	118.41 (13)	C26—C27—H27	119.5
C6—C5—H5	120.8	C22—C27—H27	119.5
C4—C5—H5	120.8	C1—N1—C13	113.22 (10)
N2—C6—C5	122.91 (13)	C1—N1—C7	111.20 (10)
N2—C6—H6	118.5	C13—N1—C7	111.14 (10)
C5—C6—H6	118.5	C1—N1—Zn1	108.25 (7)
N1—C7—C8	113.80 (10)	C13—N1—Zn1	105.12 (7)
N1—C7—H7A	108.8	C7—N1—Zn1	107.53 (7)
C8—C7—H7A	108.8	C2—N2—C6	118.59 (11)
N1—C7—H7B	108.8	C2—N2—Zn1	114.68 (8)
C8—C7—H7B	108.8	C6—N2—Zn1	125.06 (9)
H7A—C7—H7B	107.7	C18—N4—C14	119.23 (11)
C10—C9—C8	119.2 (3)	C18—N4—Zn1	125.01 (9)
C10—C9—H9	120.4	C14—N4—Zn1	115.09 (8)
C8—C9—H9	120.4	C19—O1—Zn1	112.78 (7)
C9—C10—C11	119.0 (2)	C20—O2—Zn1	117.08 (8)
C9—C10—H10	120.5	F1—B1—F3	109.5 (3)
C11—C10—H10	120.5	F1—B1—F4	109.4 (3)
C12—C11—C10	118.7 (2)	F3—B1—F4	108.60 (17)
C12—C11—H11	120.6	F1—B1—F2	110.1 (3)
C10—C11—H11	120.6	F3—B1—F2	110.08 (18)
N3—C12—C11	122.2 (3)	F4—B1—F2	109.18 (17)
N3—C12—H12	118.9	F2B—B1B—F4B	108.3 (15)
C11—C12—H12	118.9	F2B—B1B—F1B	111 (2)
N3—C8—C9B	124.4 (14)	F4B—B1B—F1B	110 (2)
N3—C8—C9	121.63 (19)	F2B—B1B—F3B	110.7 (15)
N3—C8—C7	117.52 (11)	F4B—B1B—F3B	109.6 (16)
C9B—C8—C7	118.1 (13)	F1B—B1B—F3B	107 (2)
C9—C8—C7	120.76 (19)	O2—Zn1—N4	105.38 (4)
C8—N3—C12	119.17 (19)	O2—Zn1—N3	90.30 (4)
C8—N3—C12B	117.3 (14)	N4—Zn1—N3	96.69 (4)
C8—N3—Zn1	112.77 (8)	O2—Zn1—O1	77.63 (3)
C12B—N3—Zn1	124.9 (13)	N4—Zn1—O1	94.90 (4)
C10B—C9B—C8	118 (2)	N3—Zn1—O1	165.13 (4)
C10B—C9B—H9B	121.2	O2—Zn1—N2	99.25 (4)
C8—C9B—H9B	121.2	N4—Zn1—N2	155.22 (4)
C9B—C10B—C11B	119 (2)	N3—Zn1—N2	85.75 (4)
C9B—C10B—H10B	120.5	O1—Zn1—N2	87.63 (4)
C11B—C10B—H10B	120.5	O2—Zn1—N1	170.84 (4)
C10B—C11B—C12B	120 (2)	N4—Zn1—N1	78.09 (4)
C10B—C11B—H11B	120	N3—Zn1—N1	80.82 (4)
C12B—C11B—H11B	120	O1—Zn1—N1	110.77 (3)
N3—C12B—C11B	122 (2)	N2—Zn1—N1	77.97 (4)
N3—C12B—H12B	119.2	C29—C28—H28A	109.4
C11B—C12B—H12B	119.2	C29—C28—H28B	111.9
N1—C13—C14	108.88 (10)	H28A—C28—H28B	109.5
N1—C13—H13A	109.9	C29—C28—H28C	107.1
C14—C13—H13A	109.9	H28A—C28—H28C	109.5
N1—C13—H13B	109.9	H28B—C28—H28C	109.5
C14—C13—H13B	109.9	N5—C29—C28	176 (2)
H13A—C13—H13B	108.3	O3—C30—C31	113.6 (13)
N4—C14—C15	121.81 (12)	O3—C30—H30A	108.9
N4—C14—C13	115.68 (11)	C31—C30—H30A	108.9
C15—C14—C13	122.51 (11)	O3—C30—H30B	108.9
C14—C15—C16	118.63 (12)	C31—C30—H30B	108.9
C14—C15—H15	120.7	H30A—C30—H30B	107.7
C16—C15—H15	120.7	C30—C31—H31A	109.5
C17—C16—C15	119.69 (12)	C30—C31—H31B	109.5
C17—C16—H16	120.2	H31A—C31—H31B	109.5
C15—C16—H16	120.2	C30—C31—H31C	109.5
C18—C17—C16	118.32 (12)	H31A—C31—H31C	109.5
C18—C17—H17	120.8	H31B—C31—H31C	109.5
C16—C17—H17	120.8	C30—O3—C32	113.6 (17)
N4—C18—C17	122.29 (12)	O3—C32—C33	110.7 (19)
N4—C18—H18	118.9	O3—C32—H32A	109.5
C17—C18—H18	118.9	C33—C32—H32A	109.5
O1—C19—C21^i	124.31 (11)	O3—C32—H32B	109.5
O1—C19—C20	115.53 (10)	C33—C32—H32B	109.5
C21^i—C19—C20	120.16 (10)	H32A—C32—H32B	108.1
O2—C20—C21	122.95 (11)	C32—C33—H33A	109.5
O2—C20—C19	115.02 (10)	C32—C33—H33B	109.5
C21—C20—C19	122.03 (10)	H33A—C33—H33B	109.5
C20—C21—C19^i	117.81 (10)	C32—C33—H33C	109.5
C20—C21—C22	120.03 (10)	H33A—C33—H33C	109.5
C19^i—C21—C22	122.15 (10)	H33B—C33—H33C	109.5
C27—C22—C23	118.39 (11)

Symmetry code: (i) −x, −y+2, −z.

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}nickel(II)] bis(tetrafluoroborate) acetonitrile 2.5-solvate (Ni2TPA2Ph2dhbqBF42)

Crystal data

[Ni2(C18H10O4)(C18H18N4)2](BF4)2·2.5C2H3N	Z = 1
Mr = 1264.66	F(000) = 651
Triclinic, P1	Dx = 1.452 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 10.3788 (6) Å	Cell parameters from 9574 reflections
b = 11.2806 (6) Å	θ = 2.4–26.8°
c = 12.8562 (6) Å	µ = 0.73 mm^−1
α = 74.850 (3)°	T = 100 K
β = 89.905 (5)°	Shard, brown
γ = 84.861 (3)°	0.58 × 0.19 × 0.08 mm
V = 1446.67 (13) Å^3

Data collection

Bruker APEXII diffractometer	7210 independent reflections
Radiation source: sealed x-ray tube	5842 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
φ or ω oscillation scans	θmax = 28.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −13→13
Tmin = 0.667, Tmax = 0.746	k = −15→15
14105 measured reflections	l = −17→17

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.104	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0469P)^2 + 1.0251P] where P = (Fo^2 + 2Fc^2)/3
7210 reflections	(Δ/σ)max < 0.001
516 parameters	Δρmax = 0.48 e Å^−3
51 restraints	Δρmin = −0.49 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.06597 (17)	0.55491 (16)	0.90630 (14)	0.0191 (3)
C2	0.07143 (16)	0.60043 (16)	1.00851 (15)	0.0194 (3)
C3	0.00194 (17)	0.54515 (16)	1.09878 (15)	0.0199 (3)
C4	0.00067 (18)	0.58561 (16)	1.19983 (15)	0.0213 (4)
C5	0.1140 (2)	0.5909 (2)	1.25458 (18)	0.0329 (5)
H5	0.1952	0.5715	1.2258	0.039*
C6	0.1100 (2)	0.6242 (3)	1.3510 (2)	0.0434 (6)
H6	0.1885	0.6272	1.3878	0.052*
C7	−0.0064 (2)	0.6528 (2)	1.39408 (19)	0.0403 (6)
H7	−0.0086	0.6741	1.4609	0.048*
C8	−0.1200 (2)	0.6503 (2)	1.33933 (19)	0.0352 (5)
H8	−0.2007	0.6719	1.3677	0.042*
C9	−0.11687 (19)	0.61657 (18)	1.24347 (17)	0.0270 (4)
H9	−0.1957	0.6144	1.2068	0.032*
C10	−0.0792 (2)	0.8698 (2)	0.7898 (2)	0.0485 (7)
H10	−0.0928	0.7945	0.7732	0.058*
C11	−0.1795 (2)	0.9614 (2)	0.7737 (3)	0.0575 (8)
H11	−0.2617	0.9487	0.7483	0.069*
C12	−0.1592 (3)	1.0717 (2)	0.7948 (3)	0.0568 (8)
H12	−0.2264	1.1371	0.7823	0.068*
C13	−0.0394 (2)	1.0861 (2)	0.8346 (3)	0.0496 (7)
H13	−0.0233	1.1616	0.8497	0.06*
C14	0.0561 (2)	0.9896 (2)	0.8520 (2)	0.0401 (5)
C15	0.1854 (2)	0.9937 (2)	0.9036 (2)	0.0389 (5)
H15A	0.2081	1.08	0.8861	0.047*
H15B	0.1797	0.9639	0.9829	0.047*
C16	0.39402 (19)	0.86792 (19)	0.94519 (17)	0.0279 (4)
H16A	0.3588	0.8448	1.0186	0.033*
H16B	0.4541	0.932	0.9424	0.033*
C17	0.46550 (18)	0.75667 (18)	0.92062 (15)	0.0237 (4)
C18	0.5969 (2)	0.7272 (2)	0.93814 (16)	0.0309 (4)
H18	0.648	0.7787	0.9654	0.037*
C19	0.6529 (2)	0.6214 (2)	0.91533 (18)	0.0370 (5)
H19	0.7433	0.5993	0.9268	0.044*
C20	0.5770 (2)	0.5479 (2)	0.87579 (18)	0.0345 (5)
H20	0.6138	0.4746	0.8599	0.041*
C21	0.4467 (2)	0.58334 (17)	0.85996 (15)	0.0257 (4)
H21	0.394	0.5334	0.8324	0.031*
N4	0.2681 (3)	0.8201 (4)	0.6840 (4)	0.0199 (7)	0.5
C22	0.3470 (6)	0.9820 (10)	0.7509 (7)	0.0243 (12)	0.5
H22A	0.3022	1.0658	0.7244	0.029*	0.5
H22B	0.4393	0.9912	0.7627	0.029*	0.5
C23	0.3377 (3)	0.9168 (3)	0.6654 (3)	0.0223 (6)	0.5
C24	0.4011 (3)	0.9572 (3)	0.5688 (3)	0.0300 (9)	0.5
H24	0.4504	1.0264	0.557	0.036*	0.5
C25	0.3909 (4)	0.8949 (4)	0.4910 (3)	0.0348 (10)	0.5
H25	0.4333	0.9203	0.4243	0.042*	0.5
C26	0.3177 (4)	0.7943 (4)	0.5109 (3)	0.0331 (9)	0.5
H26	0.309	0.7502	0.458	0.04*	0.5
C27	0.2583 (4)	0.7596 (3)	0.6078 (3)	0.0252 (8)	0.5
H27	0.2088	0.6905	0.6215	0.03*	0.5
N4B	0.2216 (3)	0.8382 (4)	0.6957 (4)	0.0199 (7)	0.5
C22B	0.3247 (6)	0.9830 (10)	0.7686 (7)	0.0243 (12)	0.5
H22C	0.4201	0.971	0.7652	0.029*	0.5
H22D	0.3004	1.0716	0.7619	0.029*	0.5
C23B	0.2670 (3)	0.9493 (3)	0.6766 (3)	0.0223 (6)	0.5
C24B	0.2604 (4)	1.0302 (4)	0.5747 (3)	0.0362 (10)	0.5
H24B	0.293	1.1086	0.5628	0.043*	0.5
C25B	0.2065 (4)	0.9959 (4)	0.4916 (4)	0.0535 (15)	0.5
H25B	0.201	1.0503	0.4212	0.064*	0.5
C26B	0.1596 (4)	0.8806 (4)	0.5106 (4)	0.0503 (14)	0.5
H26B	0.1222	0.855	0.4536	0.06*	0.5
C27B	0.1685 (4)	0.8045 (4)	0.6135 (3)	0.0328 (10)	0.5
H27B	0.1363	0.7259	0.6271	0.039*	0.5
N5	0.7328 (9)	0.7347 (6)	0.6494 (5)	0.135 (4)	0.580 (4)
C28	0.6764 (8)	0.6706 (6)	0.6176 (4)	0.078 (2)	0.580 (4)
C29	0.6088 (8)	0.5844 (6)	0.5801 (6)	0.0776 (17)	0.580 (4)
H29A	0.6554	0.5632	0.5201	0.116*	0.580 (4)
H29B	0.5214	0.6213	0.5555	0.116*	0.580 (4)
H29C	0.6033	0.5097	0.6388	0.116*	0.580 (4)
N6	0.5654 (6)	0.8177 (5)	0.6526 (4)	0.0549 (17)	0.420 (4)
C30	0.5622 (8)	0.7395 (6)	0.6156 (5)	0.0536 (19)	0.420 (4)
C31	0.5566 (12)	0.6395 (8)	0.5667 (8)	0.0776 (17)	0.420 (4)
H31A	0.4726	0.6059	0.5805	0.116*	0.420 (4)
H31B	0.6258	0.5748	0.5974	0.116*	0.420 (4)
H31C	0.5677	0.6695	0.4888	0.116*	0.420 (4)
N1	0.28739 (16)	0.91684 (14)	0.86546 (14)	0.0254 (3)
N2	0.03732 (18)	0.88315 (16)	0.82834 (19)	0.0405 (5)
N3	0.39139 (15)	0.68571 (14)	0.88199 (12)	0.0212 (3)
O1	0.12547 (13)	0.61524 (11)	0.82697 (10)	0.0230 (3)
O2	0.14101 (12)	0.68784 (12)	1.00308 (11)	0.0237 (3)
B1	0.5055 (5)	0.7309 (5)	0.2431 (6)	0.0295 (8)	0.753 (3)
F1	0.5755 (2)	0.8010 (2)	0.16134 (17)	0.0419 (6)	0.753 (3)
F2	0.57376 (18)	0.6210 (2)	0.29271 (17)	0.0587 (7)	0.753 (3)
F3	0.39250 (18)	0.70674 (18)	0.1993 (2)	0.0462 (6)	0.753 (3)
F4	0.4709 (4)	0.8006 (2)	0.3149 (2)	0.0754 (11)	0.753 (3)
B2	0.4974 (14)	0.7509 (16)	0.2511 (18)	0.0295 (8)	0.247 (3)
F5	0.5622 (5)	0.7535 (6)	0.3432 (4)	0.0310 (14)	0.247 (3)
F6	0.5756 (7)	0.7213 (13)	0.1747 (8)	0.086 (4)	0.247 (3)
F7	0.3944 (6)	0.6815 (7)	0.2762 (7)	0.0508 (19)	0.247 (3)
F8	0.4436 (6)	0.8697 (6)	0.2068 (6)	0.060 (2)	0.247 (3)
Ni1	0.20334 (2)	0.76215 (2)	0.84799 (2)	0.02200 (8)
N7	0.1122 (15)	1.1100 (15)	0.5191 (14)	0.103 (4)	0.25
C32	0.042 (5)	1.046 (4)	0.505 (4)	0.091 (5)	0.25
C33	−0.038 (4)	0.956 (4)	0.487 (3)	0.071 (5)	0.25
H33A	−0.0203	0.9414	0.4159	0.107*	0.25
H33B	−0.1296	0.986	0.4888	0.107*	0.25
H33C	−0.0201	0.8785	0.5429	0.107*	0.25

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0161 (8)	0.0149 (8)	0.0271 (9)	0.0006 (6)	−0.0031 (6)	−0.0076 (7)
C2	0.0136 (8)	0.0166 (8)	0.0302 (9)	−0.0003 (6)	−0.0022 (7)	−0.0106 (7)
C3	0.0144 (8)	0.0173 (8)	0.0304 (9)	−0.0015 (7)	−0.0017 (7)	−0.0105 (7)
C4	0.0208 (9)	0.0166 (8)	0.0296 (9)	−0.0051 (7)	0.0021 (7)	−0.0106 (7)
C5	0.0218 (10)	0.0440 (12)	0.0419 (12)	−0.0052 (9)	0.0023 (8)	−0.0265 (10)
C6	0.0345 (12)	0.0633 (16)	0.0468 (14)	−0.0148 (12)	−0.0015 (10)	−0.0363 (12)
C7	0.0495 (14)	0.0440 (13)	0.0396 (12)	−0.0177 (11)	0.0113 (10)	−0.0284 (11)
C8	0.0341 (11)	0.0346 (11)	0.0453 (13)	−0.0128 (9)	0.0179 (9)	−0.0222 (10)
C9	0.0216 (9)	0.0248 (9)	0.0386 (11)	−0.0080 (8)	0.0061 (8)	−0.0135 (8)
C10	0.0310 (12)	0.0258 (11)	0.085 (2)	−0.0057 (10)	−0.0180 (12)	−0.0068 (12)
C11	0.0258 (12)	0.0376 (13)	0.097 (2)	−0.0032 (11)	−0.0136 (13)	0.0031 (14)
C12	0.0301 (13)	0.0302 (12)	0.098 (2)	0.0075 (10)	0.0025 (13)	0.0020 (13)
C13	0.0366 (13)	0.0217 (10)	0.088 (2)	0.0012 (10)	0.0074 (13)	−0.0118 (12)
C14	0.0278 (11)	0.0209 (10)	0.0734 (17)	−0.0023 (9)	−0.0020 (11)	−0.0156 (10)
C15	0.0288 (11)	0.0252 (10)	0.0710 (17)	−0.0034 (9)	0.0006 (10)	−0.0273 (11)
C16	0.0246 (10)	0.0303 (10)	0.0342 (10)	−0.0073 (8)	−0.0024 (8)	−0.0168 (8)
C17	0.0232 (9)	0.0269 (9)	0.0210 (9)	−0.0057 (8)	0.0018 (7)	−0.0055 (7)
C18	0.0237 (10)	0.0379 (11)	0.0287 (10)	−0.0061 (9)	0.0009 (8)	−0.0032 (8)
C19	0.0222 (10)	0.0413 (12)	0.0389 (12)	0.0024 (9)	0.0055 (9)	0.0029 (10)
C20	0.0347 (12)	0.0277 (10)	0.0359 (11)	0.0022 (9)	0.0150 (9)	−0.0010 (8)
C21	0.0311 (10)	0.0206 (9)	0.0236 (9)	−0.0037 (8)	0.0088 (8)	−0.0025 (7)
N4	0.021 (2)	0.0194 (15)	0.0202 (12)	−0.0080 (17)	0.0034 (16)	−0.0046 (9)
C22	0.023 (2)	0.0238 (10)	0.030 (3)	−0.0134 (16)	0.013 (2)	−0.0102 (15)
C23	0.0246 (16)	0.0180 (14)	0.0229 (12)	−0.0066 (13)	0.0001 (13)	−0.0014 (10)
C24	0.038 (2)	0.0245 (19)	0.0269 (19)	−0.0163 (17)	0.0068 (16)	−0.0012 (15)
C25	0.046 (3)	0.035 (2)	0.0238 (19)	−0.016 (2)	0.0089 (18)	−0.0041 (16)
C26	0.046 (3)	0.036 (2)	0.0218 (19)	−0.016 (2)	0.0045 (17)	−0.0113 (16)
C27	0.027 (2)	0.0232 (18)	0.0264 (19)	−0.0093 (17)	−0.0022 (16)	−0.0065 (15)
N4B	0.021 (2)	0.0194 (15)	0.0202 (12)	−0.0080 (17)	0.0034 (16)	−0.0046 (9)
C22B	0.023 (2)	0.0238 (10)	0.030 (3)	−0.0134 (16)	0.013 (2)	−0.0102 (15)
C23B	0.0246 (16)	0.0180 (14)	0.0229 (12)	−0.0066 (13)	0.0001 (13)	−0.0014 (10)
C24B	0.053 (3)	0.029 (2)	0.025 (2)	−0.022 (2)	−0.0018 (18)	0.0004 (16)
C25B	0.085 (4)	0.046 (3)	0.026 (2)	−0.034 (3)	−0.006 (2)	0.006 (2)
C26B	0.080 (4)	0.046 (3)	0.027 (2)	−0.035 (3)	−0.006 (2)	−0.004 (2)
C27B	0.048 (3)	0.029 (2)	0.024 (2)	−0.019 (2)	0.0017 (18)	−0.0055 (16)
N5	0.241 (10)	0.087 (4)	0.073 (4)	−0.107 (6)	−0.045 (5)	0.018 (3)
C28	0.117 (6)	0.064 (4)	0.050 (3)	−0.049 (4)	−0.001 (3)	0.006 (3)
C29	0.116 (6)	0.053 (4)	0.058 (3)	0.009 (3)	−0.017 (3)	−0.008 (3)
N6	0.071 (4)	0.046 (3)	0.040 (3)	−0.021 (3)	0.011 (3)	0.007 (2)
C30	0.078 (5)	0.045 (4)	0.026 (3)	0.012 (4)	0.016 (3)	0.006 (3)
C31	0.116 (6)	0.053 (4)	0.058 (3)	0.009 (3)	−0.017 (3)	−0.008 (3)
N1	0.0235 (8)	0.0188 (7)	0.0374 (9)	−0.0055 (6)	−0.0019 (7)	−0.0126 (7)
N2	0.0274 (10)	0.0198 (8)	0.0740 (14)	−0.0018 (7)	−0.0124 (9)	−0.0119 (9)
N3	0.0236 (8)	0.0201 (7)	0.0197 (7)	−0.0046 (6)	0.0039 (6)	−0.0039 (6)
O1	0.0272 (7)	0.0176 (6)	0.0262 (7)	−0.0080 (5)	−0.0002 (5)	−0.0070 (5)
O2	0.0204 (6)	0.0229 (6)	0.0336 (7)	−0.0091 (5)	0.0026 (5)	−0.0150 (5)
B1	0.0249 (13)	0.034 (2)	0.0352 (17)	−0.0123 (14)	0.0048 (11)	−0.0147 (15)
F1	0.0503 (13)	0.0552 (13)	0.0263 (9)	−0.0309 (12)	0.0089 (8)	−0.0132 (9)
F2	0.0273 (10)	0.0740 (15)	0.0567 (13)	0.0031 (10)	−0.0027 (8)	0.0123 (11)
F3	0.0245 (9)	0.0393 (11)	0.0742 (17)	−0.0109 (8)	−0.0085 (10)	−0.0111 (11)
F4	0.130 (3)	0.0652 (17)	0.0514 (15)	−0.0606 (19)	0.0460 (17)	−0.0350 (13)
B2	0.0249 (13)	0.034 (2)	0.0352 (17)	−0.0123 (14)	0.0048 (11)	−0.0147 (15)
F5	0.024 (3)	0.051 (3)	0.018 (2)	−0.018 (2)	0.0005 (19)	−0.003 (2)
F6	0.024 (3)	0.190 (13)	0.075 (6)	0.003 (6)	0.004 (3)	−0.091 (8)
F7	0.032 (3)	0.060 (4)	0.074 (5)	−0.021 (3)	0.006 (3)	−0.034 (4)
F8	0.046 (4)	0.052 (4)	0.072 (5)	−0.017 (3)	−0.021 (3)	0.006 (3)
Ni1	0.02162 (13)	0.01503 (12)	0.03080 (14)	−0.00504 (9)	−0.00313 (9)	−0.00747 (9)
N7	0.095 (10)	0.105 (10)	0.124 (10)	0.021 (8)	−0.017 (8)	−0.069 (8)
C32	0.084 (9)	0.103 (9)	0.089 (10)	0.006 (8)	−0.015 (8)	−0.036 (8)
C33	0.071 (8)	0.096 (9)	0.039 (7)	−0.005 (8)	−0.009 (6)	−0.004 (7)

Geometric parameters (Å, º)

C1—O1	1.263 (2)	C23—C24	1.391 (5)
C1—C3^i	1.399 (2)	C24—C25	1.375 (6)
C1—C2	1.534 (2)	C24—H24	0.95
C2—O2	1.261 (2)	C25—C26	1.391 (5)
C2—C3	1.398 (3)	C25—H25	0.95
C3—C1^i	1.399 (2)	C26—C27	1.367 (5)
C3—C4	1.485 (2)	C26—H26	0.95
C4—C5	1.386 (3)	C27—H27	0.95
C4—C9	1.396 (3)	N4B—C23B	1.341 (6)
C5—C6	1.386 (3)	N4B—C27B	1.346 (6)
C5—H5	0.95	N4B—Ni1	1.937 (5)
C6—C7	1.376 (3)	C22B—N1	1.350 (11)
C6—H6	0.95	C22B—C23B	1.477 (8)
C7—C8	1.380 (3)	C22B—H22C	0.99
C7—H7	0.95	C22B—H22D	0.99
C8—C9	1.381 (3)	C23B—C24B	1.384 (5)
C8—H8	0.95	C24B—C25B	1.365 (6)
C9—H9	0.95	C24B—H24B	0.95
C10—N2	1.343 (3)	C25B—C26B	1.391 (6)
C10—C11	1.375 (4)	C25B—H25B	0.95
C10—H10	0.95	C26B—C27B	1.374 (6)
C11—C12	1.375 (4)	C26B—H26B	0.95
C11—H11	0.95	C27B—H27B	0.95
C12—C13	1.383 (4)	N5—C28	1.123 (7)
C12—H12	0.95	C28—C29	1.428 (8)
C13—C14	1.378 (3)	C29—H29A	0.98
C13—H13	0.95	C29—H29B	0.98
C14—N2	1.343 (3)	C29—H29C	0.98
C14—C15	1.508 (3)	N6—C30	1.110 (8)
C15—N1	1.473 (3)	C30—C31	1.432 (10)
C15—H15A	0.99	C31—H31A	0.98
C15—H15B	0.99	C31—H31B	0.98
C16—N1	1.476 (3)	C31—H31C	0.98
C16—C17	1.505 (3)	N1—Ni1	2.0820 (15)
C16—H16A	0.99	N2—Ni1	2.0727 (19)
C16—H16B	0.99	N3—Ni1	2.0611 (16)
C17—N3	1.341 (2)	O1—Ni1	1.9868 (12)
C17—C18	1.380 (3)	O2—Ni1	2.0774 (14)
C18—C19	1.380 (3)	B1—F2	1.370 (7)
C18—H18	0.95	B1—F3	1.381 (5)
C19—C20	1.381 (3)	B1—F1	1.387 (7)
C19—H19	0.95	B1—F4	1.388 (5)
C20—C21	1.375 (3)	B2—F6	1.362 (18)
C20—H20	0.95	B2—F7	1.370 (15)
C21—N3	1.340 (2)	B2—F5	1.37 (2)
C21—H21	0.95	B2—F8	1.378 (18)
N4—C23	1.332 (6)	N7—C32	1.124 (8)
N4—C27	1.341 (6)	C32—C33	1.430 (8)
C22—C23	1.481 (9)	C33—H33A	0.98
C22—N1	1.614 (11)	C33—H33B	0.98
C22—H22A	0.99	C33—H33C	0.98
C22—H22B	0.99
O1—C1—C3^i	122.61 (16)	C26—C27—H27	119
O1—C1—C2	115.23 (14)	C23B—N4B—C27B	119.0 (4)
C3^i—C1—C2	122.15 (16)	C23B—N4B—Ni1	112.8 (3)
O2—C2—C3	124.91 (16)	C27B—N4B—Ni1	126.5 (3)
O2—C2—C1	115.24 (16)	N1—C22B—C23B	113.6 (8)
C3—C2—C1	119.86 (14)	N1—C22B—H22C	108.8
C2—C3—C1^i	117.92 (16)	C23B—C22B—H22C	108.8
C2—C3—C4	122.93 (15)	N1—C22B—H22D	108.8
C1^i—C3—C4	119.12 (16)	C23B—C22B—H22D	108.8
C5—C4—C9	118.29 (17)	H22C—C22B—H22D	107.7
C5—C4—C3	121.68 (17)	N4B—C23B—C24B	121.7 (4)
C9—C4—C3	120.01 (16)	N4B—C23B—C22B	117.5 (6)
C4—C5—C6	120.6 (2)	C24B—C23B—C22B	120.8 (5)
C4—C5—H5	119.7	C25B—C24B—C23B	119.2 (4)
C6—C5—H5	119.7	C25B—C24B—H24B	120.4
C7—C6—C5	120.7 (2)	C23B—C24B—H24B	120.4
C7—C6—H6	119.7	C24B—C25B—C26B	119.5 (4)
C5—C6—H6	119.7	C24B—C25B—H25B	120.2
C6—C7—C8	119.4 (2)	C26B—C25B—H25B	120.2
C6—C7—H7	120.3	C27B—C26B—C25B	118.6 (4)
C8—C7—H7	120.3	C27B—C26B—H26B	120.7
C7—C8—C9	120.3 (2)	C25B—C26B—H26B	120.7
C7—C8—H8	119.9	N4B—C27B—C26B	122.0 (4)
C9—C8—H8	119.9	N4B—C27B—H27B	119
C8—C9—C4	120.80 (19)	C26B—C27B—H27B	119
C8—C9—H9	119.6	N5—C28—C29	177.3 (9)
C4—C9—H9	119.6	C28—C29—H29A	109.5
N2—C10—C11	122.2 (2)	C28—C29—H29B	109.5
N2—C10—H10	118.9	H29A—C29—H29B	109.5
C11—C10—H10	118.9	C28—C29—H29C	109.5
C12—C11—C10	119.1 (2)	H29A—C29—H29C	109.5
C12—C11—H11	120.5	H29B—C29—H29C	109.5
C10—C11—H11	120.5	N6—C30—C31	179.2 (9)
C11—C12—C13	119.0 (2)	C30—C31—H31A	109.5
C11—C12—H12	120.5	C30—C31—H31B	109.5
C13—C12—H12	120.5	H31A—C31—H31B	109.5
C14—C13—C12	119.2 (2)	C30—C31—H31C	109.5
C14—C13—H13	120.4	H31A—C31—H31C	109.5
C12—C13—H13	120.4	H31B—C31—H31C	109.5
N2—C14—C13	121.7 (2)	C22B—N1—C15	107.5 (3)
N2—C14—C15	115.70 (19)	C22B—N1—C16	114.5 (3)
C13—C14—C15	122.5 (2)	C15—N1—C16	112.96 (17)
N1—C15—C14	111.04 (18)	C15—N1—C22	114.8 (3)
N1—C15—H15A	109.4	C16—N1—C22	109.1 (2)
C14—C15—H15A	109.4	C22B—N1—Ni1	109.8 (4)
N1—C15—H15B	109.4	C15—N1—Ni1	106.64 (12)
C14—C15—H15B	109.4	C16—N1—Ni1	105.08 (11)
H15A—C15—H15B	108	C10—N2—C14	118.8 (2)
N1—C16—C17	109.43 (15)	C10—N2—Ni1	127.99 (16)
N1—C16—H16A	109.8	C14—N2—Ni1	113.10 (15)
C17—C16—H16A	109.8	C21—N3—C17	118.98 (17)
N1—C16—H16B	109.8	C21—N3—Ni1	127.42 (13)
C17—C16—H16B	109.8	C17—N3—Ni1	113.23 (13)
H16A—C16—H16B	108.2	C1—O1—Ni1	115.94 (11)
N3—C17—C18	121.83 (19)	C2—O2—Ni1	112.75 (11)
N3—C17—C16	115.00 (16)	F2—B1—F3	108.6 (3)
C18—C17—C16	123.16 (18)	F2—B1—F1	111.5 (3)
C17—C18—C19	118.7 (2)	F3—B1—F1	108.8 (5)
C17—C18—H18	120.6	F2—B1—F4	112.2 (6)
C19—C18—H18	120.6	F3—B1—F4	107.3 (4)
C18—C19—C20	119.7 (2)	F1—B1—F4	108.4 (3)
C18—C19—H19	120.1	F6—B2—F7	114.4 (12)
C20—C19—H19	120.1	F6—B2—F5	113.9 (11)
C21—C20—C19	118.3 (2)	F7—B2—F5	110.3 (16)
C21—C20—H20	120.8	F6—B2—F8	106.1 (17)
C19—C20—H20	120.8	F7—B2—F8	105.2 (11)
N3—C21—C20	122.44 (19)	F5—B2—F8	106.1 (11)
N3—C21—H21	118.8	N4B—Ni1—O1	95.14 (14)
C20—C21—H21	118.8	N4B—Ni1—N3	98.03 (11)
C23—N4—C27	119.3 (4)	O1—Ni1—N3	98.76 (6)
C23—C22—N1	115.9 (8)	N4B—Ni1—N2	83.13 (12)
C23—C22—H22A	108.3	O1—Ni1—N2	98.80 (6)
N1—C22—H22A	108.3	N3—Ni1—N2	162.22 (7)
C23—C22—H22B	108.3	N4B—Ni1—O2	167.51 (11)
N1—C22—H22B	108.3	O1—Ni1—O2	79.91 (5)
H22A—C22—H22B	107.4	N3—Ni1—O2	94.07 (6)
N4—C23—C24	121.9 (4)	N2—Ni1—O2	86.29 (7)
N4—C23—C22	118.2 (6)	N4B—Ni1—N1	83.27 (15)
C24—C23—C22	119.8 (5)	O1—Ni1—N1	178.28 (6)
C25—C24—C23	118.5 (3)	N3—Ni1—N1	80.83 (6)
C25—C24—H24	120.7	N2—Ni1—N1	81.70 (7)
C23—C24—H24	120.7	O2—Ni1—N1	101.78 (6)
C24—C25—C26	119.2 (4)	N7—C32—C33	175 (4)
C24—C25—H25	120.4	C32—C33—H33A	109.5
C26—C25—H25	120.4	C32—C33—H33B	109.5
C27—C26—C25	119.1 (4)	H33A—C33—H33B	109.5
C27—C26—H26	120.5	C32—C33—H33C	109.5
C25—C26—H26	120.5	H33A—C33—H33C	109.5
N4—C27—C26	121.9 (4)	H33B—C33—H33C	109.5
N4—C27—H27	119

Symmetry code: (i) −x, −y+1, −z+2.

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}ruthenium(II)] dichloride–methanol–water (1/5.5/0.5) (Ru2TPA2Ph2dhbqCl2)

Crystal data

[Ru2(C18H10O4)(C18H18N4)2]Cl2·5.5CH4O·0.5H2O	Z = 2
Mr = 1329.27	F(000) = 1368
Triclinic, P1	Dx = 1.349 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 8.8588 (7) Å	Cell parameters from 9874 reflections
b = 18.8289 (14) Å	θ = 2.3–28.4°
c = 20.4271 (15) Å	µ = 0.60 mm^−1
α = 76.672 (4)°	T = 100 K
β = 87.948 (4)°	Needle, black
γ = 80.721 (4)°	0.37 × 0.19 × 0.12 mm
V = 3272.1 (4) Å^3

Data collection

Bruker APEXII diffractometer	16291 independent reflections
Radiation source: sealed x-ray tube	13718 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
φ or ω oscillation scans	θmax = 28.4°, θmin = 1.0°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −11→11
Tmin = 0.667, Tmax = 0.746	k = −25→25
32092 measured reflections	l = −27→27

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.039	Hydrogen site location: mixed
wR(F^2) = 0.106	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0467P)^2 + 6.1597P] where P = (Fo^2 + 2Fc^2)/3
16291 reflections	(Δ/σ)max = 0.002
764 parameters	Δρmax = 1.65 e Å^−3
28 restraints	Δρmin = −1.12 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.2758 (3)	0.36843 (15)	0.27060 (14)	0.0234 (5)
H1A	0.245	0.342	0.3155	0.028*
H1B	0.3506	0.3336	0.2515	0.028*
C2	0.1375 (3)	0.39434 (15)	0.22548 (13)	0.0223 (5)
C3	0.0132 (4)	0.35716 (17)	0.23155 (15)	0.0299 (6)
H3	0.0085	0.3152	0.2674	0.036*
C4	−0.1047 (3)	0.38179 (18)	0.18466 (16)	0.0314 (7)
H4	−0.1892	0.356	0.1872	0.038*
C5	−0.0974 (3)	0.44394 (17)	0.13452 (15)	0.0285 (6)
H5	−0.1773	0.4619	0.1022	0.034*
C6	0.0283 (3)	0.48017 (15)	0.13168 (14)	0.0223 (5)
H6	0.0319	0.5238	0.0977	0.027*
C7	0.2685 (3)	0.47099 (16)	0.32879 (13)	0.0261 (6)
H7A	0.1844	0.4445	0.3491	0.031*
H7B	0.3414	0.4689	0.3651	0.031*
C8	0.2045 (3)	0.55006 (14)	0.29897 (13)	0.0177 (5)
C9	0.1332 (3)	0.59672 (16)	0.33806 (14)	0.0231 (5)
H9	0.1322	0.5807	0.3857	0.028*
C10	0.0636 (3)	0.66686 (16)	0.30686 (15)	0.0262 (6)
H10	0.0134	0.6996	0.3327	0.031*
C11	0.0677 (3)	0.68885 (15)	0.23726 (15)	0.0251 (6)
H11	0.0173	0.7362	0.2148	0.03*
C12	0.1458 (3)	0.64127 (14)	0.20107 (13)	0.0190 (5)
H12	0.1517	0.6571	0.1535	0.023*
C13	0.5164 (3)	0.41159 (14)	0.29250 (14)	0.0229 (5)
H13A	0.5604	0.3721	0.2694	0.027*
H13B	0.532	0.3921	0.3415	0.027*
C14	0.5964 (3)	0.47780 (14)	0.26900 (13)	0.0206 (5)
C15	0.7279 (3)	0.48644 (16)	0.29868 (15)	0.0260 (6)
H15	0.7686	0.4516	0.3378	0.031*
C16	0.8001 (3)	0.54694 (17)	0.27043 (16)	0.0286 (6)
H16	0.8914	0.5535	0.2897	0.034*
C17	0.7373 (3)	0.59696 (16)	0.21425 (15)	0.0259 (6)
H17	0.7842	0.6388	0.1945	0.031*
C18	0.6045 (3)	0.58567 (15)	0.18670 (14)	0.0211 (5)
H18	0.5613	0.6204	0.148	0.025*
C19	0.4887 (3)	0.46048 (13)	0.06771 (12)	0.0149 (4)
C20	0.4079 (3)	0.53811 (13)	0.04243 (12)	0.0144 (4)
C21	0.5811 (3)	0.42324 (13)	0.02497 (12)	0.0151 (4)
C22	0.6609 (3)	0.34608 (13)	0.04893 (12)	0.0167 (5)
C23	0.5874 (3)	0.29268 (14)	0.09002 (13)	0.0225 (5)
H23	0.4852	0.3057	0.1039	0.027*
C24	0.6615 (4)	0.22034 (16)	0.11114 (15)	0.0309 (6)
H24	0.6096	0.1841	0.1389	0.037*
C25	0.8110 (4)	0.20111 (17)	0.09157 (16)	0.0362 (7)
H25	0.8621	0.1518	0.1061	0.043*
C26	0.8856 (4)	0.25410 (18)	0.05067 (16)	0.0334 (7)
H26	0.9882	0.241	0.0372	0.04*
C27	0.8115 (3)	0.32601 (16)	0.02932 (14)	0.0245 (5)
H27	0.8634	0.362	0.0011	0.029*
C28	0.7308 (3)	0.02051 (15)	0.76022 (14)	0.0225 (5)
H28A	0.6896	0.0176	0.8063	0.027*
H28B	0.8076	−0.0241	0.7609	0.027*
C29	0.6019 (3)	0.02285 (14)	0.71227 (14)	0.0220 (5)
C30	0.4778 (3)	−0.01320 (16)	0.73142 (16)	0.0293 (6)
H30	0.4663	−0.0383	0.7769	0.035*
C31	0.3700 (3)	−0.01229 (18)	0.68319 (18)	0.0334 (7)
H31	0.285	−0.0376	0.6952	0.04*
C32	0.3876 (3)	0.02559 (17)	0.61792 (16)	0.0294 (6)
H32	0.3143	0.0273	0.5845	0.035*
C33	0.5136 (3)	0.06118 (15)	0.60160 (15)	0.0237 (5)
H33	0.5252	0.0877	0.5566	0.028*
C34	0.7158 (3)	0.15240 (15)	0.76200 (13)	0.0222 (5)
H34A	0.626	0.1363	0.7881	0.027*
H34B	0.7806	0.1689	0.7923	0.027*
C35	0.6620 (3)	0.21617 (14)	0.70461 (13)	0.0169 (5)
C36	0.5820 (3)	0.28214 (15)	0.71517 (14)	0.0226 (5)
H36	0.563	0.2889	0.7596	0.027*
C37	0.5303 (3)	0.33779 (15)	0.66045 (16)	0.0266 (6)
H37	0.4768	0.3837	0.6667	0.032*
C38	0.5574 (3)	0.32593 (16)	0.59598 (15)	0.0281 (6)
H38	0.5216	0.3633	0.5576	0.034*
C39	0.6370 (3)	0.25919 (15)	0.58889 (14)	0.0229 (5)
H39	0.655	0.251	0.5449	0.027*
C40	0.9685 (3)	0.07454 (15)	0.76066 (13)	0.0227 (5)
H40A	1.014	0.0229	0.761	0.027*
H40B	0.9738	0.0818	0.807	0.027*
C41	1.0585 (3)	0.12667 (15)	0.71388 (14)	0.0213 (5)
C42	1.1857 (3)	0.15023 (17)	0.73461 (16)	0.0294 (6)
H42	1.2143	0.1378	0.7807	0.035*
C43	1.2702 (3)	0.19230 (18)	0.68666 (19)	0.0346 (7)
H43	1.3573	0.2092	0.6998	0.042*
C44	1.2273 (3)	0.20939 (16)	0.62023 (17)	0.0315 (7)
H44	1.2857	0.2371	0.5868	0.038*
C45	1.0973 (3)	0.18555 (15)	0.60263 (15)	0.0232 (5)
H45	1.0668	0.198	0.5568	0.028*
C46	0.9078 (3)	0.06368 (13)	0.51295 (12)	0.0138 (4)
C47	0.9793 (3)	0.00093 (13)	0.56825 (11)	0.0133 (4)
C48	0.9264 (3)	0.06112 (12)	0.44468 (12)	0.0134 (4)
C49	0.8496 (3)	0.12016 (12)	0.38928 (12)	0.0140 (4)
C50	0.9199 (3)	0.13906 (13)	0.32637 (12)	0.0173 (5)
H50	1.0221	0.1171	0.3201	0.021*
C51	0.8418 (3)	0.18947 (14)	0.27324 (13)	0.0216 (5)
H51	0.8903	0.2009	0.2307	0.026*
C52	0.6942 (3)	0.22318 (14)	0.28166 (13)	0.0224 (5)
H52	0.6405	0.257	0.2449	0.027*
C53	0.6250 (3)	0.20718 (14)	0.34415 (13)	0.0207 (5)
H53	0.5247	0.2314	0.3506	0.025*
C54	0.7016 (3)	0.15594 (13)	0.39729 (12)	0.0173 (5)
H54	0.6525	0.1451	0.4397	0.021*
O5	0.3298 (4)	0.14312 (17)	0.47056 (15)	0.0673 (9)
H5O	0.3334	0.1883	0.4657	0.101*
C55	0.2850 (5)	0.1301 (2)	0.4097 (2)	0.0556 (11)
H55A	0.2048	0.1703	0.3885	0.083*
H55B	0.2457	0.0831	0.4185	0.083*
H55C	0.3733	0.128	0.3795	0.083*
O6	−0.0145 (5)	0.3618 (2)	0.4092 (2)	0.0969 (14)
H6O	0.0697	0.3495	0.4295	0.145*
C56	−0.0954 (6)	0.3022 (3)	0.4238 (3)	0.0690 (14)
H56A	−0.0252	0.2562	0.4242	0.103*
H56B	−0.1741	0.3094	0.3894	0.103*
H56C	−0.1439	0.2994	0.468	0.103*
O7	0.2588 (12)	0.4671 (6)	0.4875 (4)	0.139 (3)	0.567 (7)
H7O	0.2784	0.4338	0.4659	0.209*	0.567 (7)
C57	0.155 (4)	0.4401 (17)	0.5372 (15)	0.134 (5)	0.567 (7)
H57A	0.2072	0.419	0.5806	0.201*	0.567 (7)
H57B	0.109	0.4021	0.5233	0.201*	0.567 (7)
H57C	0.0754	0.4812	0.5418	0.201*	0.567 (7)
O7A	0.2535 (17)	0.5192 (8)	0.5199 (6)	0.139 (3)	0.433 (7)
H7P	0.1828	0.5556	0.5146	0.209*	0.433 (7)
C57A	0.171 (5)	0.462 (2)	0.545 (2)	0.134 (5)	0.433 (7)
H57D	0.2295	0.4322	0.5845	0.201*	0.433 (7)
H57E	0.1655	0.4319	0.5123	0.201*	0.433 (7)
H57F	0.0677	0.4801	0.5588	0.201*	0.433 (7)
Cl2	0.2124 (7)	0.2139 (2)	0.90459 (19)	0.1039 (14)	0.536 (6)
O8	0.1315 (3)	0.3563 (2)	0.94367 (16)	0.0708 (10)
H8O	0.1604	0.3164	0.9319	0.106*
C58	0.2219 (6)	0.3596 (4)	0.9968 (3)	0.0850 (18)
H58A	0.1722	0.3986	1.0185	0.127*
H58B	0.3222	0.3708	0.9797	0.127*
H58C	0.235	0.3121	1.0296	0.127*
Cl2A	0.1339 (11)	0.1871 (4)	0.9040 (3)	0.1039 (14)	0.306 (4)
O8A	0.5233 (10)	0.2254 (4)	0.8753 (3)	0.216 (4)
H8A	0.4362	0.2159	0.8882	0.324*
C58A	0.6152 (16)	0.2172 (7)	0.9306 (4)	0.230 (7)
H58D	0.6284	0.2678	0.9313	0.344*
H58E	0.7152	0.188	0.9256	0.344*
H58F	0.568	0.1948	0.9729	0.344*
Cl2B	0.292 (2)	0.2121 (7)	0.8789 (6)	0.1039 (14)	0.157 (5)
O8B	−0.0496 (13)	0.1481 (4)	0.8913 (3)	0.113 (4)	0.5
H8B	0.0297	0.1639	0.8991	0.17*	0.5
C58B	−0.0660 (18)	0.0923 (7)	0.9453 (6)	0.109 (5)	0.5
H58G	−0.0081	0.0932	0.9851	0.164*	0.5
H58H	−0.0321	0.0456	0.9317	0.164*	0.5
H58I	−0.1753	0.0966	0.9561	0.164*	0.5
N1	0.3489 (2)	0.43278 (12)	0.27751 (11)	0.0183 (4)
N2	0.1448 (2)	0.45546 (12)	0.17552 (11)	0.0180 (4)
N3	0.2142 (2)	0.57285 (11)	0.23134 (10)	0.0160 (4)
N4	0.5355 (2)	0.52726 (12)	0.21316 (11)	0.0172 (4)
N5	0.8053 (2)	0.08801 (11)	0.73872 (10)	0.0166 (4)
N6	0.6206 (2)	0.05934 (12)	0.64771 (11)	0.0183 (4)
N7	0.6905 (2)	0.20493 (11)	0.64192 (10)	0.0156 (4)
N8	1.0132 (2)	0.14538 (11)	0.64847 (11)	0.0175 (4)
O1	0.4678 (2)	0.43164 (9)	0.12995 (8)	0.0171 (3)
O2	0.33193 (19)	0.56661 (9)	0.08690 (9)	0.0162 (3)
O3	0.8311 (2)	0.11865 (9)	0.53248 (8)	0.0167 (3)
O4	0.9484 (2)	0.00977 (9)	0.62810 (8)	0.0165 (3)
Cl1	0.34081 (14)	0.30902 (6)	0.45049 (4)	0.0551 (3)
Ru1	0.33686 (2)	0.50123 (2)	0.18294 (2)	0.01443 (5)
Ru2	0.81500 (2)	0.10737 (2)	0.63557 (2)	0.01391 (5)
O9	0.4786 (14)	0.5134 (5)	0.5411 (5)	0.134 (4)	0.5
H9O	0.5442	0.5346	0.5498	0.201*	0.5
H9P	0.4015	0.5431	0.5377	0.201*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0260 (14)	0.0207 (12)	0.0238 (13)	−0.0070 (10)	−0.0001 (11)	−0.0034 (10)
C2	0.0234 (13)	0.0245 (13)	0.0217 (12)	−0.0076 (10)	0.0045 (10)	−0.0091 (10)
C3	0.0309 (16)	0.0324 (15)	0.0307 (15)	−0.0150 (12)	0.0078 (12)	−0.0102 (12)
C4	0.0254 (15)	0.0400 (17)	0.0364 (16)	−0.0170 (13)	0.0067 (12)	−0.0168 (13)
C5	0.0192 (13)	0.0383 (16)	0.0331 (15)	−0.0056 (12)	−0.0020 (11)	−0.0177 (13)
C6	0.0183 (12)	0.0264 (13)	0.0249 (13)	−0.0034 (10)	−0.0006 (10)	−0.0113 (11)
C7	0.0329 (15)	0.0269 (14)	0.0177 (12)	−0.0007 (11)	0.0049 (11)	−0.0069 (10)
C8	0.0151 (11)	0.0209 (12)	0.0205 (12)	−0.0076 (9)	0.0016 (9)	−0.0087 (10)
C9	0.0227 (13)	0.0304 (14)	0.0219 (13)	−0.0104 (11)	0.0042 (10)	−0.0141 (11)
C10	0.0231 (14)	0.0262 (14)	0.0362 (15)	−0.0061 (11)	0.0057 (11)	−0.0207 (12)
C11	0.0221 (13)	0.0192 (12)	0.0367 (15)	−0.0028 (10)	0.0014 (11)	−0.0128 (11)
C12	0.0167 (12)	0.0184 (12)	0.0235 (12)	−0.0028 (9)	−0.0003 (10)	−0.0079 (10)
C13	0.0211 (13)	0.0188 (12)	0.0273 (13)	−0.0001 (10)	−0.0044 (10)	−0.0036 (10)
C14	0.0196 (13)	0.0201 (12)	0.0228 (12)	0.0002 (10)	−0.0001 (10)	−0.0087 (10)
C15	0.0229 (14)	0.0286 (14)	0.0274 (14)	0.0008 (11)	−0.0066 (11)	−0.0104 (11)
C16	0.0180 (13)	0.0373 (16)	0.0369 (16)	−0.0063 (11)	−0.0005 (11)	−0.0203 (13)
C17	0.0206 (13)	0.0309 (14)	0.0314 (14)	−0.0097 (11)	0.0070 (11)	−0.0150 (12)
C18	0.0196 (13)	0.0220 (12)	0.0234 (13)	−0.0054 (10)	0.0038 (10)	−0.0076 (10)
C19	0.0118 (11)	0.0152 (11)	0.0182 (11)	−0.0021 (8)	−0.0009 (9)	−0.0048 (9)
C20	0.0099 (10)	0.0154 (11)	0.0197 (11)	−0.0032 (8)	0.0008 (9)	−0.0069 (9)
C21	0.0127 (11)	0.0162 (11)	0.0170 (11)	−0.0019 (9)	−0.0014 (9)	−0.0053 (9)
C22	0.0183 (12)	0.0167 (11)	0.0156 (11)	0.0008 (9)	−0.0021 (9)	−0.0066 (9)
C23	0.0261 (14)	0.0194 (12)	0.0202 (12)	0.0007 (10)	0.0020 (10)	−0.0043 (10)
C24	0.0424 (18)	0.0209 (13)	0.0249 (14)	0.0020 (12)	0.0029 (12)	−0.0012 (11)
C25	0.0442 (19)	0.0252 (15)	0.0301 (15)	0.0131 (13)	−0.0019 (13)	−0.0005 (12)
C26	0.0251 (15)	0.0334 (16)	0.0359 (16)	0.0108 (12)	0.0002 (12)	−0.0068 (13)
C27	0.0196 (13)	0.0253 (13)	0.0261 (13)	0.0022 (10)	0.0005 (10)	−0.0051 (11)
C28	0.0238 (13)	0.0221 (13)	0.0227 (13)	−0.0068 (10)	−0.0014 (10)	−0.0046 (10)
C29	0.0210 (13)	0.0196 (12)	0.0283 (13)	−0.0022 (10)	0.0004 (10)	−0.0121 (10)
C30	0.0291 (15)	0.0276 (14)	0.0353 (16)	−0.0097 (12)	0.0051 (12)	−0.0127 (12)
C31	0.0215 (14)	0.0337 (16)	0.054 (2)	−0.0119 (12)	0.0036 (13)	−0.0230 (14)
C32	0.0211 (14)	0.0320 (15)	0.0410 (17)	−0.0034 (11)	−0.0050 (12)	−0.0200 (13)
C33	0.0208 (13)	0.0234 (13)	0.0308 (14)	−0.0004 (10)	−0.0060 (11)	−0.0155 (11)
C34	0.0240 (13)	0.0252 (13)	0.0197 (12)	−0.0010 (10)	0.0041 (10)	−0.0124 (10)
C35	0.0119 (11)	0.0199 (12)	0.0229 (12)	−0.0039 (9)	0.0021 (9)	−0.0122 (10)
C36	0.0175 (12)	0.0264 (13)	0.0303 (14)	−0.0044 (10)	0.0045 (10)	−0.0193 (11)
C37	0.0203 (13)	0.0217 (13)	0.0407 (16)	0.0013 (10)	0.0020 (12)	−0.0162 (12)
C38	0.0260 (14)	0.0233 (14)	0.0331 (15)	0.0033 (11)	−0.0035 (12)	−0.0070 (11)
C39	0.0227 (13)	0.0230 (13)	0.0235 (13)	0.0000 (10)	−0.0015 (10)	−0.0086 (10)
C40	0.0204 (13)	0.0270 (13)	0.0206 (12)	−0.0017 (10)	−0.0048 (10)	−0.0059 (10)
C41	0.0151 (12)	0.0237 (13)	0.0262 (13)	0.0008 (10)	−0.0014 (10)	−0.0104 (10)
C42	0.0212 (14)	0.0311 (15)	0.0370 (16)	−0.0020 (11)	−0.0069 (12)	−0.0105 (12)
C43	0.0169 (14)	0.0330 (16)	0.058 (2)	−0.0055 (12)	−0.0017 (13)	−0.0165 (15)
C44	0.0210 (14)	0.0246 (14)	0.0498 (19)	−0.0048 (11)	0.0098 (13)	−0.0111 (13)
C45	0.0191 (13)	0.0204 (12)	0.0300 (14)	−0.0001 (10)	0.0068 (11)	−0.0085 (10)
C46	0.0114 (10)	0.0133 (10)	0.0187 (11)	−0.0022 (8)	0.0020 (8)	−0.0077 (9)
C47	0.0132 (11)	0.0143 (10)	0.0143 (10)	−0.0028 (8)	0.0006 (8)	−0.0071 (8)
C48	0.0118 (10)	0.0130 (10)	0.0163 (11)	−0.0018 (8)	0.0003 (8)	−0.0049 (8)
C49	0.0154 (11)	0.0124 (10)	0.0163 (11)	−0.0034 (8)	−0.0022 (9)	−0.0060 (8)
C50	0.0169 (12)	0.0161 (11)	0.0196 (12)	−0.0030 (9)	0.0032 (9)	−0.0054 (9)
C51	0.0286 (14)	0.0168 (12)	0.0184 (12)	−0.0043 (10)	0.0025 (10)	−0.0016 (9)
C52	0.0268 (14)	0.0181 (12)	0.0202 (12)	−0.0002 (10)	−0.0034 (10)	−0.0020 (10)
C53	0.0187 (12)	0.0174 (12)	0.0250 (13)	0.0017 (9)	−0.0022 (10)	−0.0055 (10)
C54	0.0190 (12)	0.0163 (11)	0.0170 (11)	−0.0018 (9)	0.0007 (9)	−0.0058 (9)
O5	0.095 (3)	0.0521 (18)	0.0468 (17)	−0.0024 (17)	−0.0043 (16)	−0.0007 (14)
C55	0.036 (2)	0.059 (3)	0.080 (3)	−0.0235 (18)	0.001 (2)	−0.024 (2)
O6	0.115 (3)	0.062 (2)	0.110 (3)	−0.042 (2)	−0.056 (3)	0.016 (2)
C56	0.083 (4)	0.054 (3)	0.064 (3)	−0.024 (2)	−0.013 (3)	0.010 (2)
O7	0.165 (7)	0.185 (8)	0.106 (5)	−0.051 (6)	0.043 (5)	−0.102 (5)
C57	0.124 (8)	0.179 (14)	0.111 (9)	−0.015 (8)	0.039 (7)	−0.070 (8)
O7A	0.165 (7)	0.185 (8)	0.106 (5)	−0.051 (6)	0.043 (5)	−0.102 (5)
C57A	0.124 (8)	0.179 (14)	0.111 (9)	−0.015 (8)	0.039 (7)	−0.070 (8)
Cl2	0.181 (5)	0.092 (2)	0.0429 (12)	−0.030 (2)	−0.0206 (19)	−0.0167 (15)
O8	0.0464 (17)	0.099 (3)	0.0518 (18)	−0.0045 (17)	0.0071 (14)	0.0078 (17)
C58	0.044 (3)	0.110 (5)	0.091 (4)	−0.015 (3)	−0.020 (3)	0.001 (3)
Cl2A	0.181 (5)	0.092 (2)	0.0429 (12)	−0.030 (2)	−0.0206 (19)	−0.0167 (15)
O8A	0.302 (11)	0.218 (8)	0.085 (4)	0.064 (7)	0.039 (5)	−0.025 (5)
C58A	0.41 (2)	0.262 (14)	0.037 (4)	−0.134 (14)	−0.028 (7)	−0.017 (6)
Cl2B	0.181 (5)	0.092 (2)	0.0429 (12)	−0.030 (2)	−0.0206 (19)	−0.0167 (15)
O8B	0.272 (12)	0.056 (4)	0.021 (3)	−0.048 (6)	−0.051 (5)	−0.005 (3)
C58B	0.145 (13)	0.114 (11)	0.078 (8)	−0.006 (10)	0.015 (8)	−0.054 (8)
N1	0.0201 (11)	0.0165 (10)	0.0194 (10)	−0.0025 (8)	−0.0002 (8)	−0.0064 (8)
N2	0.0157 (10)	0.0211 (10)	0.0202 (10)	−0.0038 (8)	0.0029 (8)	−0.0106 (8)
N3	0.0129 (10)	0.0181 (10)	0.0196 (10)	−0.0040 (8)	0.0011 (8)	−0.0087 (8)
N4	0.0156 (10)	0.0186 (10)	0.0196 (10)	−0.0021 (8)	0.0018 (8)	−0.0093 (8)
N5	0.0161 (10)	0.0183 (10)	0.0172 (10)	−0.0019 (8)	−0.0007 (8)	−0.0080 (8)
N6	0.0161 (10)	0.0172 (10)	0.0241 (11)	−0.0009 (8)	−0.0014 (8)	−0.0110 (8)
N7	0.0125 (9)	0.0161 (10)	0.0203 (10)	−0.0009 (7)	0.0000 (8)	−0.0090 (8)
N8	0.0136 (10)	0.0173 (10)	0.0233 (10)	0.0009 (8)	0.0017 (8)	−0.0105 (8)
O1	0.0185 (9)	0.0176 (8)	0.0146 (8)	−0.0002 (7)	0.0018 (7)	−0.0043 (6)
O2	0.0152 (8)	0.0162 (8)	0.0179 (8)	−0.0009 (6)	0.0017 (6)	−0.0068 (6)
O3	0.0193 (9)	0.0145 (8)	0.0168 (8)	0.0019 (6)	0.0006 (7)	−0.0079 (6)
O4	0.0189 (9)	0.0159 (8)	0.0144 (8)	0.0021 (7)	0.0007 (6)	−0.0066 (6)
Cl1	0.0870 (8)	0.0515 (5)	0.0267 (4)	−0.0179 (5)	−0.0026 (4)	−0.0037 (4)
Ru1	0.01364 (10)	0.01540 (10)	0.01528 (9)	−0.00195 (7)	0.00112 (7)	−0.00593 (7)
Ru2	0.01337 (10)	0.01482 (9)	0.01496 (9)	0.00025 (7)	−0.00012 (7)	−0.00798 (7)
O9	0.187 (11)	0.092 (6)	0.123 (8)	−0.079 (7)	−0.063 (8)	0.025 (6)

Geometric parameters (Å, º)

C1—N1	1.499 (3)	C38—H38	0.95
C1—C2	1.507 (4)	C39—N7	1.346 (3)
C1—H1A	0.99	C39—H39	0.95
C1—H1B	0.99	C40—N5	1.495 (3)
C2—N2	1.359 (3)	C40—C41	1.509 (4)
C2—C3	1.384 (4)	C40—H40A	0.99
C3—C4	1.391 (5)	C40—H40B	0.99
C3—H3	0.95	C41—N8	1.359 (3)
C4—C5	1.375 (5)	C41—C42	1.388 (4)
C4—H4	0.95	C42—C43	1.389 (5)
C5—C6	1.390 (4)	C42—H42	0.95
C5—H5	0.95	C43—C44	1.373 (5)
C6—N2	1.343 (3)	C43—H43	0.95
C6—H6	0.95	C44—C45	1.389 (4)
C7—C8	1.498 (4)	C44—H44	0.95
C7—N1	1.500 (3)	C45—N8	1.345 (3)
C7—H7A	0.99	C45—H45	0.95
C7—H7B	0.99	C46—O3	1.279 (3)
C8—N3	1.353 (3)	C46—C48	1.409 (3)
C8—C9	1.385 (4)	C46—C47	1.506 (3)
C9—C10	1.381 (4)	C47—O4	1.286 (3)
C9—H9	0.95	C47—C48^ii	1.394 (3)
C10—C11	1.387 (4)	C48—C47^ii	1.394 (3)
C10—H10	0.95	C48—C49	1.487 (3)
C11—C12	1.377 (4)	C49—C54	1.397 (3)
C11—H11	0.95	C49—C50	1.403 (3)
C12—N3	1.348 (3)	C50—C51	1.387 (4)
C12—H12	0.95	C50—H50	0.95
C13—N1	1.496 (3)	C51—C52	1.382 (4)
C13—C14	1.508 (4)	C51—H51	0.95
C13—H13A	0.99	C52—C53	1.386 (4)
C13—H13B	0.99	C52—H52	0.95
C14—N4	1.361 (3)	C53—C54	1.389 (3)
C14—C15	1.381 (4)	C53—H53	0.95
C15—C16	1.395 (4)	C54—H54	0.95
C15—H15	0.95	O5—C55	1.404 (5)
C16—C17	1.376 (4)	O5—H5O	0.84
C16—H16	0.95	C55—H55A	0.98
C17—C18	1.389 (4)	C55—H55B	0.98
C17—H17	0.95	C55—H55C	0.98
C18—N4	1.339 (3)	O6—C56	1.396 (5)
C18—H18	0.95	O6—H6O	0.84
C19—O1	1.282 (3)	C56—H56A	0.98
C19—C21	1.403 (3)	C56—H56B	0.98
C19—C20	1.502 (3)	C56—H56C	0.98
C20—O2	1.277 (3)	O7—C57	1.405 (13)
C20—C21^i	1.409 (3)	O7—H7O	0.84
C21—C20^i	1.409 (3)	C57—H57A	0.9799
C21—C22	1.489 (3)	C57—H57B	0.98
C22—C23	1.386 (4)	C57—H57C	0.98
C22—C27	1.397 (4)	O7A—C57A	1.386 (14)
C23—C24	1.390 (4)	O7A—H7P	0.84
C23—H23	0.95	C57A—H57D	0.98
C24—C25	1.386 (5)	C57A—H57E	0.98
C24—H24	0.95	C57A—H57F	0.98
C25—C26	1.386 (5)	O8—C58	1.391 (6)
C25—H25	0.95	O8—H8O	0.84
C26—C27	1.384 (4)	C58—H58A	0.98
C26—H26	0.95	C58—H58B	0.98
C27—H27	0.95	C58—H58C	0.98
C28—N5	1.495 (3)	O8A—C58A	1.382 (10)
C28—C29	1.519 (4)	O8A—H8A	0.84
C28—H28A	0.99	C58A—H58D	0.98
C28—H28B	0.99	C58A—H58E	0.98
C29—N6	1.357 (4)	C58A—H58F	0.98
C29—C30	1.382 (4)	O8B—C58B	1.359 (11)
C30—C31	1.392 (4)	O8B—H8B	0.84
C30—H30	0.95	C58B—H58G	0.98
C31—C32	1.376 (5)	C58B—H58H	0.98
C31—H31	0.95	C58B—H58I	0.98
C32—C33	1.385 (4)	N1—Ru1	2.056 (2)
C32—H32	0.95	N2—Ru1	2.052 (2)
C33—N6	1.351 (3)	N3—Ru1	2.011 (2)
C33—H33	0.95	N4—Ru1	2.053 (2)
C34—C35	1.500 (4)	N5—Ru2	2.055 (2)
C34—N5	1.501 (3)	N6—Ru2	2.053 (2)
C34—H34A	0.99	N7—Ru2	2.014 (2)
C34—H34B	0.99	N8—Ru2	2.047 (2)
C35—N7	1.354 (3)	O1—Ru1	2.0758 (17)
C35—C36	1.386 (3)	O2—Ru1	2.0595 (17)
C36—C37	1.378 (4)	O3—Ru2	2.0692 (17)
C36—H36	0.95	O4—Ru2	2.0526 (16)
C37—C38	1.392 (4)	O9—H9O	0.8034
C37—H37	0.95	O9—H9P	0.8036
C38—C39	1.374 (4)
N1—C1—C2	110.5 (2)	C43—C44—C45	118.9 (3)
N1—C1—H1A	109.6	C43—C44—H44	120.5
C2—C1—H1A	109.6	C45—C44—H44	120.5
N1—C1—H1B	109.6	N8—C45—C44	122.1 (3)
C2—C1—H1B	109.6	N8—C45—H45	119
H1A—C1—H1B	108.1	C44—C45—H45	119
N2—C2—C3	121.3 (3)	O3—C46—C48	123.2 (2)
N2—C2—C1	115.5 (2)	O3—C46—C47	115.4 (2)
C3—C2—C1	123.1 (3)	C48—C46—C47	121.5 (2)
C2—C3—C4	119.3 (3)	O4—C47—C48^ii	122.8 (2)
C2—C3—H3	120.3	O4—C47—C46	114.6 (2)
C4—C3—H3	120.3	C48^ii—C47—C46	122.5 (2)
C5—C4—C3	119.2 (3)	C47^ii—C48—C46	116.0 (2)
C5—C4—H4	120.4	C47^ii—C48—C49	121.4 (2)
C3—C4—H4	120.4	C46—C48—C49	122.6 (2)
C4—C5—C6	119.1 (3)	C54—C49—C50	117.9 (2)
C4—C5—H5	120.5	C54—C49—C48	120.8 (2)
C6—C5—H5	120.5	C50—C49—C48	121.2 (2)
N2—C6—C5	122.1 (3)	C51—C50—C49	120.7 (2)
N2—C6—H6	119	C51—C50—H50	119.6
C5—C6—H6	119	C49—C50—H50	119.6
C8—C7—N1	112.3 (2)	C52—C51—C50	120.6 (2)
C8—C7—H7A	109.1	C52—C51—H51	119.7
N1—C7—H7A	109.1	C50—C51—H51	119.7
C8—C7—H7B	109.1	C51—C52—C53	119.5 (2)
N1—C7—H7B	109.1	C51—C52—H52	120.3
H7A—C7—H7B	107.9	C53—C52—H52	120.3
N3—C8—C9	121.5 (2)	C52—C53—C54	120.3 (2)
N3—C8—C7	116.5 (2)	C52—C53—H53	119.9
C9—C8—C7	121.9 (2)	C54—C53—H53	119.9
C10—C9—C8	119.1 (3)	C53—C54—C49	121.0 (2)
C10—C9—H9	120.5	C53—C54—H54	119.5
C8—C9—H9	120.5	C49—C54—H54	119.5
C9—C10—C11	119.2 (2)	C55—O5—H5O	109.4
C9—C10—H10	120.4	O5—C55—H55A	109.6
C11—C10—H10	120.4	O5—C55—H55B	109.4
C12—C11—C10	119.2 (3)	H55A—C55—H55B	109.5
C12—C11—H11	120.4	O5—C55—H55C	109.5
C10—C11—H11	120.4	H55A—C55—H55C	109.5
N3—C12—C11	121.7 (2)	H55B—C55—H55C	109.5
N3—C12—H12	119.1	C56—O6—H6O	109.2
C11—C12—H12	119.1	O6—C56—H56A	109.7
N1—C13—C14	110.1 (2)	O6—C56—H56B	109.3
N1—C13—H13A	109.6	H56A—C56—H56B	109.5
C14—C13—H13A	109.6	O6—C56—H56C	109.5
N1—C13—H13B	109.6	H56A—C56—H56C	109.5
C14—C13—H13B	109.6	H56B—C56—H56C	109.5
H13A—C13—H13B	108.2	C57—O7—H7O	103.9
N4—C14—C15	121.4 (3)	O7—C57—H57A	110.9
N4—C14—C13	115.2 (2)	O7—C57—H57B	109.1
C15—C14—C13	123.3 (2)	H57A—C57—H57B	109.5
C14—C15—C16	119.2 (3)	O7—C57—H57C	108.4
C14—C15—H15	120.4	H57A—C57—H57C	109.5
C16—C15—H15	120.4	H57B—C57—H57C	109.5
C17—C16—C15	119.1 (3)	C57A—O7A—H7P	100.3
C17—C16—H16	120.5	O7A—C57A—H57D	104.5
C15—C16—H16	120.5	O7A—C57A—H57E	111.5
C16—C17—C18	119.3 (3)	H57D—C57A—H57E	109.5
C16—C17—H17	120.4	O7A—C57A—H57F	112.3
C18—C17—H17	120.4	H57D—C57A—H57F	109.5
N4—C18—C17	121.9 (3)	H57E—C57A—H57F	109.5
N4—C18—H18	119	C58—O8—H8O	109.2
C17—C18—H18	119	O8—C58—H58A	109.3
O1—C19—C21	123.2 (2)	O8—C58—H58B	109.4
O1—C19—C20	115.7 (2)	H58A—C58—H58B	109.5
C21—C19—C20	121.1 (2)	O8—C58—H58C	109.7
O2—C20—C21^i	122.9 (2)	H58A—C58—H58C	109.5
O2—C20—C19	114.9 (2)	H58B—C58—H58C	109.5
C21^i—C20—C19	122.2 (2)	C58A—O8A—H8A	109.4
C19—C21—C20^i	116.7 (2)	O8A—C58A—H58D	104.5
C19—C21—C22	121.9 (2)	O8A—C58A—H58E	111.1
C20^i—C21—C22	121.4 (2)	H58D—C58A—H58E	109.5
C23—C22—C27	118.8 (2)	O8A—C58A—H58F	112.7
C23—C22—C21	121.0 (2)	H58D—C58A—H58F	109.5
C27—C22—C21	120.2 (2)	H58E—C58A—H58F	109.5
C22—C23—C24	120.8 (3)	C58B—O8B—H8B	105.2
C22—C23—H23	119.6	O8B—C58B—H58G	114
C24—C23—H23	119.6	O8B—C58B—H58H	107.4
C25—C24—C23	119.9 (3)	H58G—C58B—H58H	109.5
C25—C24—H24	120	O8B—C58B—H58I	107
C23—C24—H24	120	H58G—C58B—H58I	109.5
C26—C25—C24	119.7 (3)	H58H—C58B—H58I	109.5
C26—C25—H25	120.1	C13—N1—C1	112.4 (2)
C24—C25—H25	120.1	C13—N1—C7	111.0 (2)
C27—C26—C25	120.3 (3)	C1—N1—C7	111.7 (2)
C27—C26—H26	119.8	C13—N1—Ru1	104.77 (16)
C25—C26—H26	119.8	C1—N1—Ru1	104.87 (15)
C26—C27—C22	120.5 (3)	C7—N1—Ru1	111.78 (16)
C26—C27—H27	119.8	C6—N2—C2	119.0 (2)
C22—C27—H27	119.8	C6—N2—Ru1	128.85 (18)
N5—C28—C29	110.4 (2)	C2—N2—Ru1	112.07 (17)
N5—C28—H28A	109.6	C12—N3—C8	119.1 (2)
C29—C28—H28A	109.6	C12—N3—Ru1	124.38 (17)
N5—C28—H28B	109.6	C8—N3—Ru1	116.45 (17)
C29—C28—H28B	109.6	C18—N4—C14	119.1 (2)
H28A—C28—H28B	108.1	C18—N4—Ru1	128.62 (18)
N6—C29—C30	121.6 (3)	C14—N4—Ru1	112.21 (17)
N6—C29—C28	115.5 (2)	C40—N5—C28	112.3 (2)
C30—C29—C28	122.8 (3)	C40—N5—C34	111.3 (2)
C29—C30—C31	119.1 (3)	C28—N5—C34	111.3 (2)
C29—C30—H30	120.4	C40—N5—Ru2	104.66 (15)
C31—C30—H30	120.4	C28—N5—Ru2	105.02 (15)
C32—C31—C30	119.4 (3)	C34—N5—Ru2	111.81 (16)
C32—C31—H31	120.3	C33—N6—C29	118.8 (2)
C30—C31—H31	120.3	C33—N6—Ru2	128.96 (19)
C31—C32—C33	119.1 (3)	C29—N6—Ru2	112.18 (17)
C31—C32—H32	120.5	C39—N7—C35	118.6 (2)
C33—C32—H32	120.5	C39—N7—Ru2	124.85 (17)
N6—C33—C32	122.0 (3)	C35—N7—Ru2	116.53 (17)
N6—C33—H33	119	C45—N8—C41	118.8 (2)
C32—C33—H33	119	C45—N8—Ru2	129.27 (19)
C35—C34—N5	112.4 (2)	C41—N8—Ru2	111.91 (17)
C35—C34—H34A	109.1	C19—O1—Ru1	115.15 (15)
N5—C34—H34A	109.1	C20—O2—Ru1	116.38 (15)
C35—C34—H34B	109.1	C46—O3—Ru2	115.66 (15)
N5—C34—H34B	109.1	C47—O4—Ru2	116.41 (15)
H34A—C34—H34B	107.9	N3—Ru1—N2	89.72 (8)
N7—C35—C36	121.7 (2)	N3—Ru1—N4	90.05 (8)
N7—C35—C34	116.5 (2)	N2—Ru1—N4	165.36 (9)
C36—C35—C34	121.7 (2)	N3—Ru1—N1	82.49 (8)
C37—C36—C35	119.2 (2)	N2—Ru1—N1	82.95 (9)
C37—C36—H36	120.4	N4—Ru1—N1	82.51 (9)
C35—C36—H36	120.4	N3—Ru1—O2	99.90 (8)
C36—C37—C38	119.2 (2)	N2—Ru1—O2	97.53 (8)
C36—C37—H37	120.4	N4—Ru1—O2	96.93 (8)
C38—C37—H37	120.4	N1—Ru1—O2	177.55 (8)
C39—C38—C37	118.8 (3)	N3—Ru1—O1	177.18 (8)
C39—C38—H38	120.6	N2—Ru1—O1	92.18 (8)
C37—C38—H38	120.6	N4—Ru1—O1	88.65 (7)
N7—C39—C38	122.5 (3)	N1—Ru1—O1	99.82 (8)
N7—C39—H39	118.7	O2—Ru1—O1	77.78 (7)
C38—C39—H39	118.7	N7—Ru2—N8	90.90 (8)
N5—C40—C41	110.6 (2)	N7—Ru2—O4	178.00 (8)
N5—C40—H40A	109.5	N8—Ru2—O4	87.27 (8)
C41—C40—H40A	109.5	N7—Ru2—N6	90.26 (8)
N5—C40—H40B	109.5	N8—Ru2—N6	165.90 (9)
C41—C40—H40B	109.5	O4—Ru2—N6	91.72 (8)
H40A—C40—H40B	108.1	N7—Ru2—N5	82.56 (8)
N8—C41—C42	121.6 (3)	N8—Ru2—N5	83.36 (8)
N8—C41—C40	115.4 (2)	O4—Ru2—N5	98.01 (7)
C42—C41—C40	122.8 (3)	N6—Ru2—N5	82.86 (8)
C41—C42—C43	118.7 (3)	N7—Ru2—O3	101.59 (8)
C41—C42—H42	120.6	N8—Ru2—O3	97.35 (8)
C43—C42—H42	120.6	O4—Ru2—O3	77.87 (7)
C44—C43—C42	119.8 (3)	N6—Ru2—O3	96.17 (8)
C44—C43—H43	120.1	N5—Ru2—O3	175.76 (7)
C42—C43—H43	120.1	H9O—O9—H9P	104.9

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

(µ₂-3,6-Diphenylnemzene-1,2,4,5-tetraolato)bis[{tris[(pyridin-2-yl)methyl]amine}gallium(II)] bis(tetraphenylborate) dimethylformamide tetrasolvate (Ga2TPA2Ph2dhbqBPh42)

Crystal data

[Mn(C18H10O4)(C18H18N4)2](C24H20B)2·4C3H7NO	Z = 1
Mr = 1941.23	F(000) = 1018
Triclinic, P1	Dx = 1.333 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 11.4707 (12) Å	Cell parameters from 9730 reflections
b = 12.3775 (12) Å	θ = 2.6–30.6°
c = 18.1357 (19) Å	µ = 0.62 mm^−1
α = 90.729 (5)°	T = 100 K
β = 103.969 (5)°	Plate, red-orange
γ = 103.874 (4)°	0.34 × 0.21 × 0.1 mm
V = 2419.0 (4) Å^3

Data collection

Bruker APEXII diffractometer	14022 independent reflections
Radiation source: sealed x-ray tube	12181 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
φ or ω oscillation scans	θmax = 30.0°, θmin = 1.2°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −16→16
Tmin = 0.658, Tmax = 0.746	k = −17→17
27801 measured reflections	l = −25→25

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.037	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.105	H-atom parameters constrained
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0517P)^2 + 1.0329P] where P = (Fo^2 + 2Fc^2)/3
14022 reflections	(Δ/σ)max = 0.002
675 parameters	Δρmax = 0.69 e Å^−3
93 restraints	Δρmin = −0.76 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.08391 (11)	0.54441 (10)	0.06852 (7)	0.0123 (2)
C2	−0.10964 (11)	0.53533 (10)	−0.02285 (7)	0.0122 (2)
C4	−0.04182 (16)	0.67220 (13)	0.09283 (9)	0.0136 (3)	0.8982 (18)
C5	−0.02799 (16)	0.66790 (17)	0.17144 (10)	0.0222 (3)	0.8982 (18)
H5	−0.0115	0.6033	0.1952	0.027*	0.8982 (18)
C6	−0.03790 (17)	0.75611 (19)	0.21534 (11)	0.0310 (4)	0.8982 (18)
H6	−0.0288	0.7513	0.2686	0.037*	0.8982 (18)
C7	−0.06112 (17)	0.85119 (18)	0.18175 (13)	0.0319 (5)	0.8982 (18)
H7	−0.0675	0.9119	0.2118	0.038*	0.8982 (18)
C8	−0.07499 (16)	0.85705 (14)	0.10408 (14)	0.0263 (4)	0.8982 (18)
H8	−0.0902	0.9224	0.0809	0.032*	0.8982 (18)
C9	−0.06686 (15)	0.76765 (13)	0.05963 (11)	0.0183 (3)	0.8982 (18)
H9	−0.0785	0.7719	0.0062	0.022*	0.8982 (18)
C3	−0.02443 (11)	0.58151 (10)	0.04596 (7)	0.0121 (2)
C104	−0.0380 (18)	0.6948 (11)	0.0751 (8)	0.0136 (3)	0.1018 (18)
C105	−0.0163 (16)	0.7087 (14)	0.1540 (8)	0.0222 (3)	0.1018 (18)
H5A	0.0048	0.6505	0.1841	0.027*	0.1018 (18)
C106	−0.0249 (17)	0.8065 (15)	0.1904 (9)	0.0310 (4)	0.1018 (18)
H6A	−0.0136	0.8147	0.244	0.037*	0.1018 (18)
C107	−0.0506 (16)	0.8898 (15)	0.1442 (10)	0.0319 (5)	0.1018 (18)
H7A	−0.0525	0.9588	0.1668	0.038*	0.1018 (18)
C108	−0.0738 (15)	0.8752 (12)	0.0654 (10)	0.0263 (4)	0.1018 (18)
H8A	−0.0964	0.9325	0.0351	0.032*	0.1018 (18)
C109	−0.0644 (15)	0.7774 (11)	0.0297 (9)	0.0183 (3)	0.1018 (18)
H9A	−0.076	0.769	−0.024	0.022*	0.1018 (18)
C10	0.52110 (14)	0.47378 (13)	0.11409 (9)	0.0228 (3)
H10A	0.4809	0.427	0.0658	0.027*
H10B	0.606	0.4636	0.1326	0.027*
C11	0.52776 (13)	0.59464 (12)	0.10008 (8)	0.0192 (3)
C12	0.62430 (14)	0.66431 (15)	0.07722 (10)	0.0279 (3)
H12	0.6954	0.6398	0.074	0.034*
C13	0.61455 (15)	0.77080 (15)	0.05918 (10)	0.0291 (3)
H13	0.6792	0.82	0.0429	0.035*
C14	0.51152 (15)	0.80532 (13)	0.06481 (9)	0.0253 (3)
H14	0.5036	0.8779	0.0521	0.03*
C15	0.41953 (14)	0.73200 (12)	0.08940 (8)	0.0199 (3)
H15	0.3483	0.7553	0.094	0.024*
C16	0.52579 (14)	0.47565 (14)	0.25006 (9)	0.0237 (3)
H16A	0.6127	0.5077	0.2482	0.028*
H16B	0.5246	0.4098	0.2806	0.028*
C17	0.48338 (12)	0.56110 (12)	0.28998 (8)	0.0173 (2)
C18	0.54819 (15)	0.60831 (14)	0.36236 (8)	0.0246 (3)
H18	0.6226	0.5893	0.3875	0.03*
C19	0.50322 (17)	0.68348 (15)	0.39750 (9)	0.0314 (4)
H19	0.5466	0.717	0.447	0.038*
C20	0.39447 (16)	0.70949 (14)	0.35990 (9)	0.0279 (3)
H20	0.3613	0.7599	0.3834	0.033*
C21	0.33535 (13)	0.66083 (12)	0.28765 (8)	0.0191 (3)
H21	0.2612	0.679	0.2612	0.023*
C22	0.39326 (13)	0.31579 (12)	0.16306 (9)	0.0202 (3)
H22A	0.455	0.2767	0.1902	0.024*
H22B	0.3686	0.289	0.1085	0.024*
C23	0.28093 (13)	0.28934 (12)	0.19536 (8)	0.0195 (3)
C24	0.23603 (15)	0.18594 (13)	0.22043 (9)	0.0263 (3)
H24	0.2794	0.1292	0.2218	0.032*
C25	0.12686 (15)	0.16713 (14)	0.24340 (10)	0.0290 (3)
H25	0.0939	0.0967	0.2604	0.035*
C26	0.06592 (14)	0.25102 (14)	0.24161 (9)	0.0261 (3)
H26	−0.009	0.2394	0.2574	0.031*
C27	0.11619 (13)	0.35206 (13)	0.21631 (8)	0.0206 (3)
H27	0.0745	0.41	0.2144	0.025*
C28	0.35648 (14)	0.79059 (13)	0.68755 (8)	0.0207 (3)
C29	0.45880 (15)	0.80045 (14)	0.65679 (8)	0.0246 (3)
H29	0.5295	0.8608	0.6757	0.03*
C30	0.46180 (19)	0.72541 (16)	0.59938 (9)	0.0332 (4)
H30	0.5335	0.7356	0.5802	0.04*
C31	0.3606 (2)	0.63636 (16)	0.57043 (9)	0.0374 (4)
H31	0.3616	0.5861	0.5307	0.045*
C32	0.25865 (18)	0.62172 (16)	0.60003 (10)	0.0348 (4)
H32	0.1892	0.5601	0.5813	0.042*
C33	0.25682 (15)	0.69692 (14)	0.65726 (9)	0.0275 (3)
H33	0.1854	0.6847	0.6768	0.033*
C34	0.26983 (13)	0.96912 (13)	0.70554 (8)	0.0193 (3)
C35	0.15687 (15)	0.92594 (15)	0.65107 (9)	0.0270 (3)
H35	0.1294	0.8476	0.6392	0.032*
C36	0.08397 (17)	0.99354 (18)	0.61403 (10)	0.0346 (4)
H36	0.0085	0.9611	0.5774	0.042*
C37	0.12095 (17)	1.10815 (17)	0.63035 (10)	0.0344 (4)
H37	0.0717	1.1548	0.6049	0.041*
C38	0.23065 (17)	1.15340 (15)	0.68423 (10)	0.0311 (4)
H38	0.2568	1.2318	0.6962	0.037*
C39	0.30322 (15)	1.08531 (13)	0.72107 (9)	0.0241 (3)
H39	0.3781	1.1186	0.7581	0.029*
C40	0.49002 (12)	0.95282 (11)	0.79734 (8)	0.0168 (2)
C41	0.54211 (13)	0.93443 (12)	0.87252 (8)	0.0183 (3)
H41	0.4931	0.8828	0.8982	0.022*
C42	0.66320 (14)	0.98879 (13)	0.91160 (9)	0.0248 (3)
H42	0.6945	0.974	0.9629	0.03*
C43	0.73778 (14)	1.06389 (13)	0.87619 (11)	0.0285 (3)
H43	0.8204	1.1006	0.9025	0.034*
C44	0.69004 (14)	1.08454 (13)	0.80184 (10)	0.0265 (3)
H44	0.7403	1.1354	0.7765	0.032*
C45	0.56839 (14)	1.03107 (12)	0.76376 (9)	0.0217 (3)
H45	0.5371	1.0482	0.713	0.026*
C46	0.27615 (12)	0.82591 (12)	0.81312 (8)	0.0169 (2)
C47	0.22648 (13)	0.88896 (12)	0.85630 (8)	0.0193 (3)
H47	0.2308	0.9648	0.8464	0.023*
C48	0.17101 (14)	0.84432 (13)	0.91317 (8)	0.0224 (3)
H48	0.1381	0.8897	0.9411	0.027*
C49	0.16347 (13)	0.73415 (14)	0.92926 (9)	0.0245 (3)
H49	0.1254	0.7036	0.968	0.029*
C50	0.21208 (14)	0.66939 (14)	0.88830 (10)	0.0263 (3)
H50	0.2077	0.5937	0.8987	0.032*
C51	0.26753 (13)	0.71523 (13)	0.83163 (9)	0.0217 (3)
H51	0.301	0.6694	0.8043	0.026*
O3	0.7224 (2)	0.7166 (2)	0.54763 (11)	0.0714 (7)	0.8982 (18)
N5	0.85653 (19)	0.6071 (3)	0.56883 (14)	0.0418 (6)	0.8982 (18)
C52	0.7576 (2)	0.6376 (3)	0.57813 (14)	0.0511 (7)	0.8982 (18)
H52	0.7113	0.5965	0.61	0.061*	0.8982 (18)
C53	0.9280 (2)	0.6648 (2)	0.51956 (13)	0.0391 (5)	0.8982 (18)
H53A	0.9049	0.735	0.5076	0.059*	0.8982 (18)
H53B	0.9112	0.618	0.4723	0.059*	0.8982 (18)
H53C	1.0165	0.6807	0.5452	0.059*	0.8982 (18)
C54	0.8945 (2)	0.5125 (2)	0.60652 (14)	0.0442 (5)	0.8982 (18)
H54A	0.8936	0.4559	0.568	0.066*	0.8982 (18)
H54B	0.8367	0.4801	0.637	0.066*	0.8982 (18)
H54C	0.9784	0.5383	0.6398	0.066*	0.8982 (18)
O13	0.6423 (16)	0.601 (2)	0.5481 (10)	0.0714 (7)	0.1018 (18)
N15	0.8318 (17)	0.591 (4)	0.5646 (13)	0.0418 (6)	0.1018 (18)
C152	0.7265 (15)	0.570 (2)	0.5889 (11)	0.0511 (7)	0.1018 (18)
H152	0.7192	0.534	0.6341	0.061*	0.1018 (18)
C153	0.8333 (17)	0.6156 (18)	0.4866 (9)	0.0391 (5)	0.1018 (18)
H15A	0.9183	0.6284	0.481	0.059*	0.1018 (18)
H15B	0.7796	0.5522	0.4518	0.059*	0.1018 (18)
H15C	0.803	0.6824	0.4744	0.059*	0.1018 (18)
C154	0.9554 (15)	0.5921 (18)	0.6113 (11)	0.0442 (5)	0.1018 (18)
H15D	1.0156	0.6097	0.5802	0.066*	0.1018 (18)
H15E	0.9787	0.6487	0.6541	0.066*	0.1018 (18)
H15F	0.9547	0.5186	0.6308	0.066*	0.1018 (18)
O4	0.14410 (17)	0.76739 (16)	0.42411 (10)	0.0415 (4)	0.8982 (18)
N6	0.26660 (19)	0.94312 (17)	0.46143 (11)	0.0306 (4)	0.8982 (18)
C55	0.2144 (2)	0.8378 (2)	0.47319 (11)	0.0309 (4)	0.8982 (18)
H55	0.2336	0.816	0.5238	0.037*	0.8982 (18)
C56	0.2383 (3)	0.9851 (3)	0.38692 (13)	0.0458 (6)	0.8982 (18)
H56A	0.3119	0.9989	0.3666	0.069*	0.8982 (18)
H56B	0.2133	1.0548	0.391	0.069*	0.8982 (18)
H56C	0.1704	0.9298	0.3526	0.069*	0.8982 (18)
C57	0.3459 (2)	1.0224 (2)	0.52394 (14)	0.0385 (5)	0.8982 (18)
H57A	0.3638	0.9831	0.5703	0.058*	0.8982 (18)
H57B	0.3036	1.0796	0.5325	0.058*	0.8982 (18)
H57C	0.4238	1.0579	0.511	0.058*	0.8982 (18)
O14	0.1857 (15)	0.8063 (14)	0.4150 (9)	0.0415 (4)	0.1018 (18)
N16	0.2969 (19)	0.9789 (15)	0.4686 (10)	0.0306 (4)	0.1018 (18)
C155	0.2555 (18)	0.8705 (15)	0.4675 (10)	0.0309 (4)	0.1018 (18)
H155	0.2834	0.8378	0.5134	0.037*	0.1018 (18)
C156	0.258 (2)	1.039 (2)	0.4016 (12)	0.0458 (6)	0.1018 (18)
H15G	0.298	1.119	0.4128	0.069*	0.1018 (18)
H15H	0.2825	1.0109	0.3584	0.069*	0.1018 (18)
H15I	0.1677	1.0278	0.3889	0.069*	0.1018 (18)
C157	0.390 (2)	1.045 (2)	0.5327 (12)	0.0385 (5)	0.1018 (18)
H15J	0.4071	1.1242	0.5216	0.058*	0.1018 (18)
H15K	0.3583	1.037	0.5785	0.058*	0.1018 (18)
H15L	0.4661	1.02	0.5411	0.058*	0.1018 (18)
B1	0.34905 (14)	0.88451 (13)	0.75085 (9)	0.0167 (3)
Ga1	0.29605 (2)	0.51373 (2)	0.14454 (2)	0.01371 (5)
N1	0.44957 (10)	0.43791 (10)	0.17122 (7)	0.0164 (2)
N2	0.42856 (10)	0.62899 (10)	0.10682 (6)	0.0156 (2)
N3	0.37974 (10)	0.58824 (10)	0.25350 (6)	0.0154 (2)
N4	0.22223 (11)	0.37066 (10)	0.19433 (7)	0.0175 (2)
O1	0.17079 (8)	0.58751 (8)	0.13439 (5)	0.01498 (18)
O2	−0.22040 (8)	0.56223 (8)	−0.04690 (5)	0.01512 (18)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0098 (5)	0.0135 (5)	0.0131 (5)	0.0030 (4)	0.0021 (4)	0.0010 (4)
C2	0.0091 (5)	0.0131 (5)	0.0157 (6)	0.0050 (4)	0.0032 (4)	0.0026 (4)
C4	0.0078 (5)	0.0145 (7)	0.0182 (8)	0.0034 (6)	0.0025 (6)	−0.0020 (5)
C5	0.0191 (7)	0.0319 (10)	0.0189 (8)	0.0129 (7)	0.0045 (6)	−0.0016 (7)
C6	0.0233 (8)	0.0471 (12)	0.0235 (9)	0.0147 (8)	0.0027 (7)	−0.0130 (8)
C7	0.0184 (8)	0.0307 (10)	0.0448 (12)	0.0062 (7)	0.0060 (8)	−0.0202 (9)
C8	0.0164 (7)	0.0161 (7)	0.0473 (12)	0.0044 (6)	0.0097 (8)	−0.0043 (8)
C9	0.0119 (6)	0.0151 (7)	0.0284 (9)	0.0029 (5)	0.0064 (7)	−0.0006 (7)
C3	0.0103 (5)	0.0129 (5)	0.0146 (5)	0.0045 (4)	0.0043 (4)	0.0006 (4)
C104	0.0078 (5)	0.0145 (7)	0.0182 (8)	0.0034 (6)	0.0025 (6)	−0.0020 (5)
C105	0.0191 (7)	0.0319 (10)	0.0189 (8)	0.0129 (7)	0.0045 (6)	−0.0016 (7)
C106	0.0233 (8)	0.0471 (12)	0.0235 (9)	0.0147 (8)	0.0027 (7)	−0.0130 (8)
C107	0.0184 (8)	0.0307 (10)	0.0448 (12)	0.0062 (7)	0.0060 (8)	−0.0202 (9)
C108	0.0164 (7)	0.0161 (7)	0.0473 (12)	0.0044 (6)	0.0097 (8)	−0.0043 (8)
C109	0.0119 (6)	0.0151 (7)	0.0284 (9)	0.0029 (5)	0.0064 (7)	−0.0006 (7)
C10	0.0213 (7)	0.0261 (7)	0.0285 (7)	0.0145 (6)	0.0117 (6)	0.0075 (6)
C11	0.0143 (6)	0.0242 (7)	0.0201 (6)	0.0078 (5)	0.0029 (5)	0.0029 (5)
C12	0.0152 (6)	0.0368 (9)	0.0343 (8)	0.0088 (6)	0.0083 (6)	0.0101 (7)
C13	0.0181 (7)	0.0316 (8)	0.0340 (8)	0.0001 (6)	0.0057 (6)	0.0092 (7)
C14	0.0285 (8)	0.0202 (7)	0.0262 (7)	0.0040 (6)	0.0069 (6)	0.0032 (6)
C15	0.0215 (6)	0.0199 (6)	0.0193 (6)	0.0081 (5)	0.0041 (5)	0.0005 (5)
C16	0.0174 (6)	0.0309 (8)	0.0212 (7)	0.0128 (6)	−0.0046 (5)	−0.0032 (6)
C17	0.0142 (6)	0.0192 (6)	0.0169 (6)	0.0030 (5)	0.0021 (5)	0.0024 (5)
C18	0.0237 (7)	0.0280 (8)	0.0183 (7)	0.0071 (6)	−0.0029 (5)	0.0014 (6)
C19	0.0384 (9)	0.0358 (9)	0.0164 (7)	0.0113 (7)	−0.0017 (6)	−0.0040 (6)
C20	0.0360 (9)	0.0306 (8)	0.0196 (7)	0.0133 (7)	0.0070 (6)	−0.0030 (6)
C21	0.0201 (6)	0.0196 (6)	0.0192 (6)	0.0062 (5)	0.0068 (5)	0.0021 (5)
C22	0.0207 (6)	0.0174 (6)	0.0237 (7)	0.0096 (5)	0.0032 (5)	0.0014 (5)
C23	0.0178 (6)	0.0192 (6)	0.0188 (6)	0.0054 (5)	−0.0013 (5)	0.0012 (5)
C24	0.0244 (7)	0.0208 (7)	0.0302 (8)	0.0061 (6)	−0.0006 (6)	0.0060 (6)
C25	0.0246 (7)	0.0245 (8)	0.0305 (8)	−0.0005 (6)	−0.0010 (6)	0.0090 (6)
C26	0.0175 (7)	0.0306 (8)	0.0243 (7)	−0.0011 (6)	0.0011 (5)	0.0046 (6)
C27	0.0146 (6)	0.0243 (7)	0.0204 (6)	0.0036 (5)	0.0010 (5)	0.0012 (5)
C28	0.0231 (7)	0.0240 (7)	0.0158 (6)	0.0118 (6)	0.0004 (5)	0.0039 (5)
C29	0.0305 (8)	0.0313 (8)	0.0167 (6)	0.0159 (6)	0.0065 (6)	0.0064 (6)
C30	0.0474 (10)	0.0437 (10)	0.0193 (7)	0.0289 (9)	0.0114 (7)	0.0073 (7)
C31	0.0592 (12)	0.0395 (10)	0.0172 (7)	0.0297 (9)	−0.0006 (7)	−0.0026 (7)
C32	0.0412 (10)	0.0326 (9)	0.0250 (8)	0.0159 (8)	−0.0083 (7)	−0.0050 (7)
C33	0.0267 (8)	0.0288 (8)	0.0243 (7)	0.0112 (6)	−0.0028 (6)	−0.0017 (6)
C34	0.0189 (6)	0.0259 (7)	0.0169 (6)	0.0102 (5)	0.0069 (5)	0.0067 (5)
C35	0.0251 (7)	0.0331 (8)	0.0235 (7)	0.0144 (6)	0.0006 (6)	0.0035 (6)
C36	0.0309 (8)	0.0522 (11)	0.0246 (8)	0.0245 (8)	0.0002 (6)	0.0056 (7)
C37	0.0383 (9)	0.0482 (11)	0.0302 (8)	0.0321 (8)	0.0124 (7)	0.0161 (8)
C38	0.0344 (9)	0.0321 (9)	0.0381 (9)	0.0206 (7)	0.0181 (7)	0.0125 (7)
C39	0.0237 (7)	0.0282 (8)	0.0271 (7)	0.0133 (6)	0.0119 (6)	0.0073 (6)
C40	0.0149 (6)	0.0164 (6)	0.0213 (6)	0.0069 (5)	0.0056 (5)	0.0034 (5)
C41	0.0154 (6)	0.0168 (6)	0.0216 (6)	0.0039 (5)	0.0028 (5)	0.0009 (5)
C42	0.0178 (7)	0.0231 (7)	0.0290 (8)	0.0045 (5)	−0.0018 (6)	0.0000 (6)
C43	0.0141 (6)	0.0203 (7)	0.0476 (10)	0.0022 (5)	0.0035 (6)	−0.0013 (7)
C44	0.0193 (7)	0.0177 (7)	0.0468 (10)	0.0054 (5)	0.0155 (7)	0.0079 (6)
C45	0.0199 (6)	0.0202 (7)	0.0296 (7)	0.0090 (5)	0.0108 (6)	0.0075 (6)
C46	0.0110 (5)	0.0198 (6)	0.0172 (6)	0.0024 (5)	−0.0004 (5)	0.0028 (5)
C47	0.0183 (6)	0.0192 (6)	0.0180 (6)	0.0023 (5)	0.0023 (5)	0.0019 (5)
C48	0.0194 (6)	0.0284 (7)	0.0182 (6)	0.0038 (6)	0.0045 (5)	0.0011 (5)
C49	0.0164 (6)	0.0324 (8)	0.0238 (7)	0.0035 (6)	0.0054 (5)	0.0108 (6)
C50	0.0190 (7)	0.0245 (7)	0.0367 (8)	0.0057 (6)	0.0087 (6)	0.0138 (6)
C51	0.0160 (6)	0.0223 (7)	0.0290 (7)	0.0075 (5)	0.0070 (5)	0.0075 (6)
O3	0.0590 (12)	0.121 (2)	0.0443 (10)	0.0549 (13)	0.0006 (9)	0.0045 (12)
N5	0.0291 (11)	0.0530 (17)	0.0354 (9)	−0.0023 (12)	0.0062 (9)	−0.0074 (9)
C52	0.0328 (12)	0.087 (2)	0.0313 (11)	0.0176 (13)	0.0009 (9)	−0.0022 (13)
C53	0.0338 (10)	0.0424 (12)	0.0375 (11)	0.0041 (9)	0.0077 (8)	0.0002 (9)
C54	0.0419 (12)	0.0424 (12)	0.0436 (12)	0.0013 (10)	0.0113 (10)	−0.0016 (10)
O13	0.0590 (12)	0.121 (2)	0.0443 (10)	0.0549 (13)	0.0006 (9)	0.0045 (12)
N15	0.0291 (11)	0.0530 (17)	0.0354 (9)	−0.0023 (12)	0.0062 (9)	−0.0074 (9)
C152	0.0328 (12)	0.087 (2)	0.0313 (11)	0.0176 (13)	0.0009 (9)	−0.0022 (13)
C153	0.0338 (10)	0.0424 (12)	0.0375 (11)	0.0041 (9)	0.0077 (8)	0.0002 (9)
C154	0.0419 (12)	0.0424 (12)	0.0436 (12)	0.0013 (10)	0.0113 (10)	−0.0016 (10)
O4	0.0415 (10)	0.0470 (11)	0.0379 (8)	0.0172 (8)	0.0075 (7)	0.0038 (7)
N6	0.0343 (12)	0.0422 (13)	0.0237 (8)	0.0190 (8)	0.0134 (8)	0.0122 (8)
C55	0.0338 (11)	0.0409 (12)	0.0276 (9)	0.0218 (9)	0.0128 (8)	0.0109 (8)
C56	0.0517 (14)	0.0634 (17)	0.0302 (11)	0.0222 (14)	0.0163 (10)	0.0233 (12)
C57	0.0414 (14)	0.0455 (14)	0.0340 (11)	0.0134 (11)	0.0169 (11)	0.0079 (10)
O14	0.0415 (10)	0.0470 (11)	0.0379 (8)	0.0172 (8)	0.0075 (7)	0.0038 (7)
N16	0.0343 (12)	0.0422 (13)	0.0237 (8)	0.0190 (8)	0.0134 (8)	0.0122 (8)
C155	0.0338 (11)	0.0409 (12)	0.0276 (9)	0.0218 (9)	0.0128 (8)	0.0109 (8)
C156	0.0517 (14)	0.0634 (17)	0.0302 (11)	0.0222 (14)	0.0163 (10)	0.0233 (12)
C157	0.0414 (14)	0.0455 (14)	0.0340 (11)	0.0134 (11)	0.0169 (11)	0.0079 (10)
B1	0.0146 (6)	0.0197 (7)	0.0159 (7)	0.0055 (5)	0.0029 (5)	0.0031 (5)
Ga1	0.01014 (7)	0.01631 (8)	0.01472 (8)	0.00599 (5)	0.00060 (5)	−0.00022 (5)
N1	0.0140 (5)	0.0196 (5)	0.0164 (5)	0.0079 (4)	0.0019 (4)	0.0007 (4)
N2	0.0121 (5)	0.0193 (5)	0.0149 (5)	0.0056 (4)	0.0008 (4)	−0.0003 (4)
N3	0.0134 (5)	0.0170 (5)	0.0154 (5)	0.0039 (4)	0.0031 (4)	0.0014 (4)
N4	0.0146 (5)	0.0193 (5)	0.0167 (5)	0.0049 (4)	−0.0002 (4)	0.0009 (4)
O1	0.0114 (4)	0.0185 (5)	0.0146 (4)	0.0068 (3)	−0.0002 (3)	−0.0032 (3)
O2	0.0106 (4)	0.0184 (4)	0.0170 (4)	0.0085 (3)	−0.0001 (3)	−0.0016 (3)

Geometric parameters (Å, º)

C1—O1	1.3634 (15)	C34—B1	1.648 (2)
C1—C3	1.3984 (17)	C35—C36	1.389 (2)
C1—C2^i	1.4086 (17)	C35—H35	0.95
C2—O2	1.3617 (14)	C36—C37	1.386 (3)
C2—C3	1.4017 (17)	C36—H36	0.95
C2—C1^i	1.4085 (17)	C37—C38	1.381 (3)
C4—C9	1.392 (2)	C37—H37	0.95
C4—C5	1.399 (2)	C38—C39	1.390 (2)
C4—C3	1.4790 (19)	C38—H38	0.95
C5—C6	1.386 (2)	C39—H39	0.95
C5—H5	0.95	C40—C41	1.3956 (19)
C6—C7	1.385 (3)	C40—C45	1.4068 (19)
C6—H6	0.95	C40—B1	1.646 (2)
C7—C8	1.384 (3)	C41—C42	1.396 (2)
C7—H7	0.95	C41—H41	0.95
C8—C9	1.395 (2)	C42—C43	1.381 (2)
C8—H8	0.95	C42—H42	0.95
C9—H9	0.95	C43—C44	1.379 (3)
C3—C104	1.547 (12)	C43—H43	0.95
C104—C109	1.365 (15)	C44—C45	1.394 (2)
C104—C105	1.394 (15)	C44—H44	0.95
C105—C106	1.407 (15)	C45—H45	0.95
C105—H5A	0.95	C46—C47	1.400 (2)
C106—C107	1.379 (17)	C46—C51	1.401 (2)
C106—H6A	0.95	C46—B1	1.639 (2)
C107—C108	1.391 (16)	C47—C48	1.392 (2)
C107—H7A	0.95	C47—H47	0.95
C108—C109	1.405 (14)	C48—C49	1.385 (2)
C108—H8A	0.95	C48—H48	0.95
C109—H9A	0.95	C49—C50	1.380 (2)
C10—N1	1.4801 (18)	C49—H49	0.95
C10—C11	1.508 (2)	C50—C51	1.393 (2)
C10—H10A	0.99	C50—H50	0.95
C10—H10B	0.99	C51—H51	0.95
C11—N2	1.3373 (17)	O3—C52	1.232 (4)
C11—C12	1.384 (2)	N5—C52	1.325 (4)
C12—C13	1.386 (2)	N5—C53	1.438 (3)
C12—H12	0.95	N5—C54	1.466 (4)
C13—C14	1.374 (2)	C52—H52	0.95
C13—H13	0.95	C53—H53A	0.98
C14—C15	1.384 (2)	C53—H53B	0.98
C14—H14	0.95	C53—H53C	0.98
C15—N2	1.3394 (18)	C54—H54A	0.98
C15—H15	0.95	C54—H54B	0.98
C16—N1	1.4868 (18)	C54—H54C	0.98
C16—C17	1.509 (2)	O13—C152	1.212 (15)
C16—H16A	0.99	N15—C152	1.353 (15)
C16—H16B	0.99	N15—C153	1.454 (15)
C17—N3	1.3346 (17)	N15—C154	1.462 (15)
C17—C18	1.385 (2)	C152—H152	0.95
C18—C19	1.383 (2)	C153—H15A	0.98
C18—H18	0.95	C153—H15B	0.98
C19—C20	1.383 (2)	C153—H15C	0.98
C19—H19	0.95	C154—H15D	0.98
C20—C21	1.376 (2)	C154—H15E	0.98
C20—H20	0.95	C154—H15F	0.98
C21—N3	1.3445 (18)	O4—C55	1.224 (3)
C21—H21	0.95	N6—C55	1.341 (3)
C22—N1	1.4845 (18)	N6—C56	1.445 (3)
C22—C23	1.509 (2)	N6—C57	1.457 (3)
C22—H22A	0.99	C55—H55	0.95
C22—H22B	0.99	C56—H56A	0.98
C23—N4	1.3365 (18)	C56—H56B	0.98
C23—C24	1.386 (2)	C56—H56C	0.98
C24—C25	1.382 (2)	C57—H57A	0.98
C24—H24	0.95	C57—H57B	0.98
C25—C26	1.380 (2)	C57—H57C	0.98
C25—H25	0.95	O14—C155	1.219 (14)
C26—C27	1.380 (2)	N16—C155	1.310 (14)
C26—H26	0.95	N16—C157	1.456 (14)
C27—N4	1.3392 (18)	N16—C156	1.467 (14)
C27—H27	0.95	C155—H155	0.95
C28—C29	1.397 (2)	C156—H15G	0.98
C28—C33	1.413 (2)	C156—H15H	0.98
C28—B1	1.654 (2)	C156—H15I	0.98
C29—C30	1.398 (2)	C157—H15J	0.98
C29—H29	0.95	C157—H15K	0.98
C30—C31	1.384 (3)	C157—H15L	0.98
C30—H30	0.95	Ga1—O1	1.8542 (9)
C31—C32	1.376 (3)	Ga1—O2^i	1.8966 (10)
C31—H31	0.95	Ga1—N3	2.0713 (12)
C32—C33	1.393 (2)	Ga1—N2	2.0737 (12)
C32—H32	0.95	Ga1—N4	2.0879 (12)
C33—H33	0.95	Ga1—N1	2.1467 (11)
C34—C39	1.403 (2)	O2—Ga1^i	1.8966 (10)
C34—C35	1.406 (2)
O1—C1—C3	120.94 (11)	C41—C40—C45	115.01 (13)
O1—C1—C2^i	117.57 (11)	C41—C40—B1	122.21 (12)
C3—C1—C2^i	121.44 (11)	C45—C40—B1	122.74 (12)
O2—C2—C3	122.17 (11)	C40—C41—C42	122.74 (14)
O2—C2—C1^i	117.70 (11)	C40—C41—H41	118.6
C3—C2—C1^i	120.10 (11)	C42—C41—H41	118.6
C9—C4—C5	118.04 (15)	C43—C42—C41	120.44 (15)
C9—C4—C3	120.06 (14)	C43—C42—H42	119.8
C5—C4—C3	121.83 (14)	C41—C42—H42	119.8
C6—C5—C4	121.23 (18)	C44—C43—C42	118.75 (14)
C6—C5—H5	119.4	C44—C43—H43	120.6
C4—C5—H5	119.4	C42—C43—H43	120.6
C7—C6—C5	120.13 (18)	C43—C44—C45	120.31 (14)
C7—C6—H6	119.9	C43—C44—H44	119.8
C5—C6—H6	119.9	C45—C44—H44	119.8
C8—C7—C6	119.48 (16)	C44—C45—C40	122.73 (14)
C8—C7—H7	120.3	C44—C45—H45	118.6
C6—C7—H7	120.3	C40—C45—H45	118.6
C7—C8—C9	120.45 (18)	C47—C46—C51	115.47 (13)
C7—C8—H8	119.8	C47—C46—B1	120.41 (12)
C9—C8—H8	119.8	C51—C46—B1	123.92 (13)
C4—C9—C8	120.65 (18)	C48—C47—C46	122.26 (14)
C4—C9—H9	119.7	C48—C47—H47	118.9
C8—C9—H9	119.7	C46—C47—H47	118.9
C1—C3—C2	118.44 (11)	C49—C48—C47	120.42 (14)
C1—C3—C4	119.18 (12)	C49—C48—H48	119.8
C2—C3—C4	122.28 (12)	C47—C48—H48	119.8
C1—C3—C104	123.8 (7)	C50—C49—C48	119.10 (14)
C2—C3—C104	114.4 (6)	C50—C49—H49	120.5
C109—C104—C105	121.3 (12)	C48—C49—H49	120.5
C109—C104—C3	124.7 (11)	C49—C50—C51	119.85 (14)
C105—C104—C3	114.0 (11)	C49—C50—H50	120.1
C104—C105—C106	121.7 (14)	C51—C50—H50	120.1
C104—C105—H5A	119.1	C50—C51—C46	122.89 (14)
C106—C105—H5A	119.1	C50—C51—H51	118.6
C107—C106—C105	116.5 (13)	C46—C51—H51	118.6
C107—C106—H6A	121.8	C52—N5—C53	120.4 (3)
C105—C106—H6A	121.8	C52—N5—C54	121.3 (2)
C106—C107—C108	121.6 (14)	C53—N5—C54	118.2 (3)
C106—C107—H7A	119.2	O3—C52—N5	123.5 (3)
C108—C107—H7A	119.2	O3—C52—H52	118.2
C107—C108—C109	121.4 (14)	N5—C52—H52	118.2
C107—C108—H8A	119.3	N5—C53—H53A	109.5
C109—C108—H8A	119.3	N5—C53—H53B	109.5
C104—C109—C108	117.3 (13)	H53A—C53—H53B	109.5
C104—C109—H9A	121.3	N5—C53—H53C	109.5
C108—C109—H9A	121.3	H53A—C53—H53C	109.5
N1—C10—C11	110.41 (12)	H53B—C53—H53C	109.5
N1—C10—H10A	109.6	N5—C54—H54A	109.5
C11—C10—H10A	109.6	N5—C54—H54B	109.5
N1—C10—H10B	109.6	H54A—C54—H54B	109.5
C11—C10—H10B	109.6	N5—C54—H54C	109.5
H10A—C10—H10B	108.1	H54A—C54—H54C	109.5
N2—C11—C12	121.52 (14)	H54B—C54—H54C	109.5
N2—C11—C10	114.79 (12)	C152—N15—C153	122.5 (15)
C12—C11—C10	123.57 (13)	C152—N15—C154	125.6 (16)
C11—C12—C13	118.27 (14)	C153—N15—C154	112.0 (14)
C11—C12—H12	120.9	O13—C152—N15	114.2 (19)
C13—C12—H12	120.9	O13—C152—H152	122.9
C14—C13—C12	120.14 (15)	N15—C152—H152	122.9
C14—C13—H13	119.9	N15—C153—H15A	109.5
C12—C13—H13	119.9	N15—C153—H15B	109.5
C13—C14—C15	118.51 (15)	H15A—C153—H15B	109.5
C13—C14—H14	120.7	N15—C153—H15C	109.5
C15—C14—H14	120.7	H15A—C153—H15C	109.5
N2—C15—C14	121.52 (14)	H15B—C153—H15C	109.5
N2—C15—H15	119.2	N15—C154—H15D	109.5
C14—C15—H15	119.2	N15—C154—H15E	109.5
N1—C16—C17	114.44 (11)	H15D—C154—H15E	109.5
N1—C16—H16A	108.6	N15—C154—H15F	109.5
C17—C16—H16A	108.6	H15D—C154—H15F	109.5
N1—C16—H16B	108.6	H15E—C154—H15F	109.5
C17—C16—H16B	108.6	C55—N6—C56	121.1 (2)
H16A—C16—H16B	107.6	C55—N6—C57	121.62 (18)
N3—C17—C18	121.10 (13)	C56—N6—C57	117.1 (2)
N3—C17—C16	117.53 (12)	O4—C55—N6	125.46 (19)
C18—C17—C16	121.36 (13)	O4—C55—H55	117.3
C19—C18—C17	119.12 (14)	N6—C55—H55	117.3
C19—C18—H18	120.4	N6—C56—H56A	109.5
C17—C18—H18	120.4	N6—C56—H56B	109.5
C18—C19—C20	119.42 (15)	H56A—C56—H56B	109.5
C18—C19—H19	120.3	N6—C56—H56C	109.5
C20—C19—H19	120.3	H56A—C56—H56C	109.5
C21—C20—C19	118.61 (15)	H56B—C56—H56C	109.5
C21—C20—H20	120.7	N6—C57—H57A	109.5
C19—C20—H20	120.7	N6—C57—H57B	109.5
N3—C21—C20	121.79 (14)	H57A—C57—H57B	109.5
N3—C21—H21	119.1	N6—C57—H57C	109.5
C20—C21—H21	119.1	H57A—C57—H57C	109.5
N1—C22—C23	110.33 (11)	H57B—C57—H57C	109.5
N1—C22—H22A	109.6	C155—N16—C157	123.0 (16)
C23—C22—H22A	109.6	C155—N16—C156	120.8 (16)
N1—C22—H22B	109.6	C157—N16—C156	116.0 (16)
C23—C22—H22B	109.6	O14—C155—N16	128.3 (18)
H22A—C22—H22B	108.1	O14—C155—H155	115.9
N4—C23—C24	121.46 (14)	N16—C155—H155	115.9
N4—C23—C22	115.46 (12)	N16—C156—H15G	109.5
C24—C23—C22	122.97 (13)	N16—C156—H15H	109.5
C25—C24—C23	118.57 (15)	H15G—C156—H15H	109.5
C25—C24—H24	120.7	N16—C156—H15I	109.5
C23—C24—H24	120.7	H15G—C156—H15I	109.5
C26—C25—C24	119.78 (15)	H15H—C156—H15I	109.5
C26—C25—H25	120.1	N16—C157—H15J	109.5
C24—C25—H25	120.1	N16—C157—H15K	109.5
C27—C26—C25	118.54 (15)	H15J—C157—H15K	109.5
C27—C26—H26	120.7	N16—C157—H15L	109.5
C25—C26—H26	120.7	H15J—C157—H15L	109.5
N4—C27—C26	121.79 (14)	H15K—C157—H15L	109.5
N4—C27—H27	119.1	C46—B1—C40	108.09 (11)
C26—C27—H27	119.1	C46—B1—C34	107.60 (11)
C29—C28—C33	114.61 (14)	C40—B1—C34	111.53 (12)
C29—C28—B1	122.83 (14)	C46—B1—C28	111.45 (12)
C33—C28—B1	122.47 (13)	C40—B1—C28	109.84 (11)
C28—C29—C30	122.95 (17)	C34—B1—C28	108.34 (11)
C28—C29—H29	118.5	O1—Ga1—O2^i	90.88 (4)
C30—C29—H29	118.5	O1—Ga1—N3	91.29 (4)
C31—C30—C29	120.19 (17)	O2^i—Ga1—N3	176.80 (4)
C31—C30—H30	119.9	O1—Ga1—N2	101.32 (4)
C29—C30—H30	119.9	O2^i—Ga1—N2	94.07 (4)
C32—C31—C30	119.03 (16)	N3—Ga1—N2	87.81 (4)
C32—C31—H31	120.5	O1—Ga1—N4	100.87 (5)
C30—C31—H31	120.5	O2^i—Ga1—N4	89.43 (4)
C31—C32—C33	120.24 (18)	N3—Ga1—N4	87.85 (5)
C31—C32—H32	119.9	N2—Ga1—N4	157.46 (5)
C33—C32—H32	119.9	O1—Ga1—N1	172.55 (4)
C32—C33—C28	122.95 (17)	O2^i—Ga1—N1	96.52 (4)
C32—C33—H33	118.5	N3—Ga1—N1	81.29 (4)
C28—C33—H33	118.5	N2—Ga1—N1	79.09 (5)
C39—C34—C35	115.46 (13)	N4—Ga1—N1	78.40 (5)
C39—C34—B1	124.01 (13)	C10—N1—C22	112.27 (11)
C35—C34—B1	120.39 (13)	C10—N1—C16	111.54 (12)
C36—C35—C34	122.50 (17)	C22—N1—C16	111.54 (11)
C36—C35—H35	118.8	C10—N1—Ga1	105.58 (8)
C34—C35—H35	118.8	C22—N1—Ga1	105.44 (8)
C37—C36—C35	120.28 (17)	C16—N1—Ga1	110.10 (8)
C37—C36—H36	119.9	C11—N2—C15	120.01 (12)
C35—C36—H36	119.9	C11—N2—Ga1	115.72 (10)
C38—C37—C36	118.83 (15)	C15—N2—Ga1	124.27 (9)
C38—C37—H37	120.6	C17—N3—C21	119.94 (12)
C36—C37—H37	120.6	C17—N3—Ga1	116.51 (9)
C37—C38—C39	120.61 (17)	C21—N3—Ga1	123.55 (9)
C37—C38—H38	119.7	C23—N4—C27	119.83 (13)
C39—C38—H38	119.7	C23—N4—Ga1	115.01 (10)
C38—C39—C34	122.32 (16)	C27—N4—Ga1	124.72 (10)
C38—C39—H39	118.8	C1—O1—Ga1	107.33 (8)
C34—C39—H39	118.8	C2—O2—Ga1^i	106.01 (8)

Symmetry code: (i) −x, −y+1, −z.

2,5-Dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione (H2Ph2dhbq)

Crystal data

C18H12O4	F(000) = 608
Mr = 292.28	Dx = 1.47 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 9839 reflections
a = 6.7537 (5) Å	θ = 3.0–30.1°
b = 7.2976 (5) Å	µ = 0.10 mm^−1
c = 26.7943 (19) Å	T = 100 K
V = 1320.58 (16) Å^3	Plate, red
Z = 4	0.35 × 0.2 × 0.04 mm

Data collection

Bruker APEXII diffractometer	1943 independent reflections
Radiation source: sealed x-ray tube	1715 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.04
φ or ω oscillation scans	θmax = 30.1°, θmin = 1.5°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −9→9
Tmin = 0.773, Tmax = 0.802	k = −10→10
50120 measured reflections	l = −37→37

Refinement

Refinement on F^2	Primary atom site location: notdet
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.045	Hydrogen site location: mixed
wR(F^2) = 0.123	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0622P)^2 + 0.7838P] where P = (Fo^2 + 2Fc^2)/3
1943 reflections	(Δ/σ)max = 0.001
103 parameters	Δρmax = 0.62 e Å^−3
0 restraints	Δρmin = −0.23 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq
C1	0.51471 (16)	0.35410 (15)	0.53413 (4)	0.0124 (2)
C2	0.50593 (15)	0.52227 (15)	0.55550 (4)	0.0125 (2)
C3	0.50481 (15)	0.32374 (14)	0.47873 (4)	0.0130 (2)
C4	0.50870 (16)	0.55400 (15)	0.61007 (4)	0.0133 (2)
C5	0.64005 (18)	0.45885 (15)	0.64072 (4)	0.0173 (2)
H5	0.7298	0.3731	0.6266	0.021*
C6	0.6396 (2)	0.48953 (16)	0.69194 (4)	0.0205 (3)
H6	0.7294	0.4245	0.7127	0.025*
C7	0.50936 (19)	0.61397 (18)	0.71292 (5)	0.0208 (3)
H7	0.5093	0.6338	0.748	0.025*
C8	0.37904 (19)	0.70961 (17)	0.68265 (5)	0.0208 (3)
H8	0.29	0.7957	0.6969	0.025*
C9	0.37839 (18)	0.67986 (16)	0.63159 (4)	0.0177 (2)
H9	0.2885	0.7456	0.611	0.021*
O1	0.50234 (14)	0.16310 (11)	0.46491 (3)	0.0201 (2)
O2	0.52728 (14)	0.20247 (11)	0.56117 (3)	0.0173 (2)
H2	0.520 (2)	0.109 (3)	0.5415 (6)	0.021*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0148 (5)	0.0083 (4)	0.0141 (5)	−0.0003 (3)	0.0004 (4)	0.0007 (4)
C2	0.0156 (5)	0.0088 (5)	0.0130 (5)	0.0004 (3)	−0.0002 (4)	−0.0007 (3)
C3	0.0157 (5)	0.0091 (5)	0.0143 (5)	−0.0001 (3)	0.0003 (4)	−0.0007 (4)
C4	0.0173 (5)	0.0095 (4)	0.0131 (5)	−0.0019 (4)	0.0002 (4)	−0.0008 (4)
C5	0.0222 (6)	0.0118 (5)	0.0179 (5)	0.0024 (4)	−0.0010 (4)	−0.0007 (4)
C6	0.0281 (6)	0.0164 (5)	0.0169 (5)	0.0005 (4)	−0.0054 (4)	0.0014 (4)
C7	0.0273 (6)	0.0202 (6)	0.0150 (5)	−0.0037 (4)	0.0005 (4)	−0.0024 (4)
C8	0.0223 (6)	0.0216 (6)	0.0185 (5)	0.0016 (4)	0.0029 (4)	−0.0056 (4)
C9	0.0185 (5)	0.0167 (5)	0.0178 (5)	0.0027 (4)	−0.0007 (4)	−0.0027 (4)
O1	0.0346 (5)	0.0077 (4)	0.0180 (4)	−0.0001 (3)	−0.0009 (3)	−0.0015 (3)
O2	0.0289 (5)	0.0074 (4)	0.0157 (4)	0.0003 (3)	0.0008 (3)	0.0005 (3)

Geometric parameters (Å, º)

C1—O2	1.3253 (13)	C5—H5	0.95
C1—C2	1.3555 (14)	C6—C7	1.3836 (18)
C1—C3	1.5025 (16)	C6—H6	0.95
C2—C3^i	1.4523 (15)	C7—C8	1.3855 (18)
C2—C4	1.4804 (15)	C7—H7	0.95
C3—O1	1.2295 (13)	C8—C9	1.3854 (16)
C3—C2^i	1.4523 (15)	C8—H8	0.95
C4—C5	1.3942 (15)	C9—H9	0.95
C4—C9	1.3966 (15)	O2—H2	0.865 (19)
C5—C6	1.3904 (16)
O2—C1—C2	121.86 (10)	C4—C5—H5	120
O2—C1—C3	114.82 (9)	C7—C6—C5	120.55 (11)
C2—C1—C3	123.29 (10)	C7—C6—H6	119.7
C1—C2—C3^i	115.84 (10)	C5—C6—H6	119.7
C1—C2—C4	123.94 (10)	C6—C7—C8	119.77 (11)
C3^i—C2—C4	120.22 (9)	C6—C7—H7	120.1
O1—C3—C2^i	123.15 (11)	C8—C7—H7	120.1
O1—C3—C1	116.03 (10)	C9—C8—C7	120.08 (11)
C2^i—C3—C1	120.80 (9)	C9—C8—H8	120
C5—C4—C9	119.03 (10)	C7—C8—H8	120
C5—C4—C2	120.80 (10)	C8—C9—C4	120.59 (11)
C9—C4—C2	120.18 (10)	C8—C9—H9	119.7
C6—C5—C4	119.99 (11)	C4—C9—H9	119.7
C6—C5—H5	120	C1—O2—H2	108.8 (12)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2···O1	0.865 (19)	2.093 (17)	2.6006 (13)	116.9 (15)
O2—H2···O1^ii	0.865 (19)	1.998 (19)	2.7649 (12)	147.3 (16)

Symmetry code: (ii) −x+1, −y, −z+1.

2,5-Dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione dioxane trisolvate (H2Ph2dhbq-3dioxane)

Crystal data

C18H12O4·3C4H8O2	Z = 1
Mr = 556.59	F(000) = 296
Triclinic, P1	Dx = 1.388 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.4224 (5) Å	Cell parameters from 1941 reflections
b = 8.9702 (9) Å	θ = 2.3–27.8°
c = 14.1901 (14) Å	µ = 0.10 mm^−1
α = 81.071 (6)°	T = 100 K
β = 84.938 (6)°	Needle, orange
γ = 78.087 (6)°	0.7 × 0.1 × 0.04 mm
V = 666.03 (11) Å^3

Data collection

Bruker APEXII diffractometer	3305 independent reflections
Radiation source: sealed x-ray tube	1998 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.056
φ or ω oscillation scans	θmax = 28.6°, θmin = 1.5°
Absorption correction: multi-scan (TWINABS; Bruker, 2016)	h = −7→7
Tmin = 0.725, Tmax = 0.946	k = −12→11
6214 measured reflections	l = −18→19

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.161	H-atom parameters constrained
S = 1.05	w = 1/[σ^2(Fo^2) + (0.0768P)^2] where P = (Fo^2 + 2Fc^2)/3
3305 reflections	(Δ/σ)max < 0.001
209 parameters	Δρmax = 0.37 e Å^−3
48 restraints	Δρmin = −0.35 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.5137 (4)	0.5665 (2)	−0.21195 (14)	0.0176 (4)
C2	0.3497 (4)	0.5168 (2)	−0.26528 (15)	0.0199 (5)
H2A	0.2303	0.4593	−0.2337	0.024*
C3	0.3600 (4)	0.5508 (2)	−0.36402 (15)	0.0195 (5)
H3	0.2486	0.5158	−0.3997	0.023*
C4	0.5322 (4)	0.6358 (2)	−0.41107 (15)	0.0212 (5)
H4	0.5384	0.6598	−0.4787	0.025*
C5	0.6961 (4)	0.6858 (2)	−0.35805 (15)	0.0209 (5)
H5	0.8139	0.7445	−0.3898	0.025*
C6	0.6883 (4)	0.6504 (2)	−0.25966 (15)	0.0202 (5)
H6	0.8026	0.6835	−0.2243	0.024*
C7	0.4999 (4)	0.5335 (2)	−0.10564 (14)	0.0198 (5)
C8	0.7108 (4)	0.4320 (2)	−0.05696 (14)	0.0195 (5)
C9	0.7000 (4)	0.4027 (2)	0.05060 (15)	0.0197 (5)
O1	0.8989 (3)	0.36534 (18)	−0.09951 (11)	0.0278 (4)
O2	0.8979 (3)	0.30734 (18)	0.08850 (10)	0.0268 (4)
H2	1.001	0.2761	0.0447	0.04*
O3	0.8623 (3)	0.01305 (17)	−0.31011 (12)	0.0307 (4)
O4	1.2101 (3)	0.20129 (18)	−0.38407 (14)	0.0408 (5)
C10	0.8051 (4)	0.1750 (3)	−0.30725 (19)	0.0305 (6)
H10A	0.8524	0.1963	−0.2456	0.037*
H10B	0.6213	0.2136	−0.3121	0.037*
C11	0.9450 (4)	0.2567 (3)	−0.3874 (2)	0.0361 (6)
H11A	0.8886	0.2414	−0.4491	0.043*
H11B	0.9064	0.3685	−0.3835	0.043*
C12	1.2675 (4)	0.0390 (3)	−0.38737 (19)	0.0299 (5)
H12A	1.4514	0.0003	−0.3829	0.036*
H12B	1.2188	0.0179	−0.4489	0.036*
C13	1.1270 (4)	−0.0427 (2)	−0.30603 (16)	0.0247 (5)
H13A	1.1656	−0.1546	−0.3094	0.03*
H13B	1.183	−0.0263	−0.2445	0.03*
O5	0.325 (3)	0.1393 (15)	0.0125 (8)	0.029 (2)	0.5
O6	0.683 (3)	−0.1326 (16)	−0.0075 (9)	0.040 (3)	0.5
C14	0.4321 (15)	0.1020 (11)	−0.0769 (7)	0.032 (2)	0.5
H14A	0.2967	0.0772	−0.1107	0.038*	0.5
H14B	0.4767	0.197	−0.1135	0.038*	0.5
C15	0.6413 (11)	−0.0148 (8)	−0.0848 (5)	0.0276 (14)	0.5
H15A	0.7929	0.0324	−0.0965	0.033*	0.5
H15B	0.6267	−0.0622	−0.1421	0.033*	0.5
C16	0.6358 (14)	−0.0760 (11)	0.0789 (7)	0.0280 (19)	0.5
H16A	0.596	−0.1606	0.1277	0.034*	0.5
H16B	0.7954	−0.0522	0.0958	0.034*	0.5
C17	0.4521 (14)	0.0493 (9)	0.0881 (5)	0.0439 (19)	0.5
H17A	0.5275	0.1193	0.1192	0.053*	0.5
H17B	0.3217	0.014	0.1345	0.053*	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0197 (10)	0.0128 (10)	0.0192 (10)	0.0014 (8)	−0.0036 (8)	−0.0039 (8)
C2	0.0208 (10)	0.0142 (10)	0.0245 (12)	−0.0022 (8)	−0.0013 (8)	−0.0037 (8)
C3	0.0188 (10)	0.0183 (11)	0.0214 (11)	0.0005 (8)	−0.0030 (8)	−0.0072 (8)
C4	0.0231 (11)	0.0188 (11)	0.0195 (11)	0.0026 (9)	−0.0019 (8)	−0.0045 (8)
C5	0.0215 (11)	0.0169 (11)	0.0235 (11)	−0.0010 (8)	0.0003 (8)	−0.0045 (9)
C6	0.0190 (10)	0.0176 (11)	0.0246 (11)	−0.0016 (8)	−0.0037 (8)	−0.0060 (9)
C7	0.0237 (11)	0.0172 (11)	0.0192 (11)	−0.0045 (8)	−0.0025 (8)	−0.0036 (8)
C8	0.0205 (10)	0.0184 (11)	0.0187 (11)	−0.0010 (8)	−0.0015 (8)	−0.0031 (8)
C9	0.0189 (10)	0.0177 (11)	0.0216 (11)	−0.0005 (8)	−0.0057 (8)	−0.0012 (8)
O1	0.0242 (8)	0.0317 (9)	0.0226 (8)	0.0062 (7)	0.0002 (6)	−0.0046 (7)
O2	0.0246 (8)	0.0301 (9)	0.0202 (8)	0.0089 (7)	−0.0044 (6)	−0.0039 (7)
O3	0.0241 (8)	0.0173 (8)	0.0494 (11)	−0.0049 (6)	0.0045 (7)	−0.0034 (7)
O4	0.0233 (9)	0.0168 (8)	0.0775 (14)	−0.0044 (7)	0.0050 (8)	0.0040 (9)
C10	0.0252 (12)	0.0175 (12)	0.0480 (16)	−0.0008 (9)	0.0025 (10)	−0.0096 (11)
C11	0.0243 (12)	0.0179 (12)	0.0598 (18)	−0.0004 (10)	−0.0030 (11)	0.0092 (11)
C12	0.0230 (11)	0.0186 (12)	0.0455 (15)	−0.0019 (9)	0.0016 (10)	−0.0016 (10)
C13	0.0255 (11)	0.0173 (11)	0.0294 (12)	−0.0011 (9)	−0.0042 (9)	−0.0001 (9)
O5	0.030 (4)	0.032 (4)	0.026 (3)	−0.001 (3)	−0.001 (3)	−0.007 (3)
O6	0.049 (6)	0.026 (4)	0.032 (4)	0.026 (4)	−0.006 (3)	−0.009 (3)
C14	0.037 (4)	0.030 (3)	0.025 (3)	0.000 (3)	−0.003 (3)	0.001 (2)
C15	0.026 (3)	0.031 (3)	0.022 (3)	0.001 (2)	0.001 (2)	−0.002 (2)
C16	0.018 (3)	0.040 (4)	0.029 (3)	−0.004 (3)	−0.011 (3)	−0.013 (3)
C17	0.058 (5)	0.036 (4)	0.032 (3)	0.009 (3)	−0.011 (3)	−0.006 (3)

Geometric parameters (Å, º)

C1—C6	1.394 (3)	C10—H10A	0.99
C1—C2	1.396 (3)	C10—H10B	0.99
C1—C7	1.490 (3)	C11—H11A	0.99
C2—C3	1.386 (3)	C11—H11B	0.99
C2—H2A	0.95	C12—C13	1.504 (3)
C3—C4	1.387 (3)	C12—H12A	0.99
C3—H3	0.95	C12—H12B	0.99
C4—C5	1.394 (3)	C13—H13A	0.99
C4—H4	0.95	C13—H13B	0.99
C5—C6	1.382 (3)	O5—C17	1.382 (12)
C5—H5	0.95	O5—C14	1.408 (11)
C6—H6	0.95	O6—C16	1.382 (12)
C7—C9^i	1.358 (3)	O6—C15	1.399 (12)
C7—C8	1.459 (3)	C14—C15	1.386 (9)
C8—O1	1.231 (2)	C14—H14A	0.99
C8—C9	1.506 (3)	C14—H14B	0.99
C9—O2	1.324 (2)	C15—H15A	0.99
C9—C7^i	1.358 (3)	C15—H15B	0.99
O2—H2	0.84	C16—C17	1.354 (10)
O3—C13	1.422 (2)	C16—H16A	0.99
O3—C10	1.428 (3)	C16—H16B	0.99
O4—C11	1.423 (3)	C17—H17A	0.99
O4—C12	1.432 (3)	C17—H17B	0.99
C10—C11	1.492 (3)
C6—C1—C2	118.94 (19)	C10—C11—H11B	109.4
C6—C1—C7	120.23 (18)	H11A—C11—H11B	108
C2—C1—C7	120.82 (18)	O4—C12—C13	110.02 (19)
C3—C2—C1	120.47 (19)	O4—C12—H12A	109.7
C3—C2—H2A	119.8	C13—C12—H12A	109.7
C1—C2—H2A	119.8	O4—C12—H12B	109.7
C2—C3—C4	120.37 (19)	C13—C12—H12B	109.7
C2—C3—H3	119.8	H12A—C12—H12B	108.2
C4—C3—H3	119.8	O3—C13—C12	110.59 (17)
C3—C4—C5	119.3 (2)	O3—C13—H13A	109.5
C3—C4—H4	120.3	C12—C13—H13A	109.5
C5—C4—H4	120.3	O3—C13—H13B	109.5
C6—C5—C4	120.4 (2)	C12—C13—H13B	109.5
C6—C5—H5	119.8	H13A—C13—H13B	108.1
C4—C5—H5	119.8	C17—O5—C14	112.8 (9)
C5—C6—C1	120.48 (19)	C16—O6—C15	111.8 (10)
C5—C6—H6	119.8	C15—C14—O5	121.8 (8)
C1—C6—H6	119.8	C15—C14—H14A	106.9
C9^i—C7—C8	117.60 (19)	O5—C14—H14A	106.9
C9^i—C7—C1	122.79 (18)	C15—C14—H14B	106.9
C8—C7—C1	119.59 (18)	O5—C14—H14B	106.9
O1—C8—C7	123.22 (19)	H14A—C14—H14B	106.7
O1—C8—C9	117.24 (17)	C14—C15—O6	117.4 (8)
C7—C8—C9	119.52 (17)	C14—C15—H15A	108
O2—C9—C7^i	121.80 (19)	O6—C15—H15A	108
O2—C9—C8	115.31 (17)	C14—C15—H15B	108
C7^i—C9—C8	122.88 (17)	O6—C15—H15B	108
C9—O2—H2	109.5	H15A—C15—H15B	107.2
C13—O3—C10	109.97 (17)	C17—C16—O6	120.0 (8)
C11—O4—C12	109.90 (17)	C17—C16—H16A	107.3
O3—C10—C11	110.50 (19)	O6—C16—H16A	107.3
O3—C10—H10A	109.6	C17—C16—H16B	107.3
C11—C10—H10A	109.6	O6—C16—H16B	107.3
O3—C10—H10B	109.6	H16A—C16—H16B	106.9
C11—C10—H10B	109.6	C16—C17—O5	123.9 (9)
H10A—C10—H10B	108.1	C16—C17—H17A	106.3
O4—C11—C10	111.09 (19)	O5—C17—H17A	106.3
O4—C11—H11A	109.4	C16—C17—H17B	106.3
C10—C11—H11A	109.4	O5—C17—H17B	106.3
O4—C11—H11B	109.4	H17A—C17—H17B	106.4

Symmetry code: (i) −x+1, −y+1, −z.

(µ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[(dimethylformamide){tris[(pyridin-2-yl)methyl]amine}manganese(II)] bis(tetraphenylborate)–diethyl ether–dimethylformamide (1/0.5/0.5) (Mn2TPA2Ph2dhbqDMF2BPh42)

Crystal data

[Mn(C18H10O4)(C18H18N4)2(C3H7NO)2]·0.5C4H10O·0.5C3H7NO	F(000) = 7736
Mr = 1839.08	Dx = 1.172 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9853 reflections
a = 17.5401 (12) Å	θ = 2.3–26.8°
b = 38.071 (3) Å	µ = 0.30 mm^−1
c = 31.818 (2) Å	T = 100 K
β = 101.261 (3)°	Block, purple
V = 20838 (2) Å^3	0.47 × 0.09 × 0.08 mm
Z = 8

Data collection

Bruker APEXII diffractometer	58856 independent reflections
Radiation source: sealed x-ray tube	38201 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.087
φ or ω oscillation scans	θmax = 29.7°, θmin = 0.8°
Absorption correction: multi-scan (SADABS; Bruker, 2016)	h = −24→24
Tmin = 0.685, Tmax = 0.746	k = −52→52
824783 measured reflections	l = −44→44

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.079	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.195	H-atom parameters constrained
S = 1.07	w = 1/[σ^2(Fo^2) + (0.0566P)^2 + 45.8699P] where P = (Fo^2 + 2Fc^2)/3
58856 reflections	(Δ/σ)max = 0.002
2722 parameters	Δρmax = 0.98 e Å^−3
2055 restraints	Δρmin = −0.74 e Å^−3
0 constraints

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
C1	0.63366 (15)	0.28363 (7)	0.39202 (9)	0.0193 (5)
C2	0.54536 (15)	0.27853 (7)	0.37725 (9)	0.0185 (5)
C3	0.51509 (15)	0.24679 (7)	0.35941 (9)	0.0167 (5)
C4	0.56665 (15)	0.21932 (7)	0.35557 (8)	0.0167 (5)
C5	0.65494 (15)	0.22435 (7)	0.37037 (9)	0.0177 (5)
C6	0.68521 (15)	0.25627 (7)	0.38758 (9)	0.0176 (5)
C7	0.77039 (15)	0.26111 (7)	0.40139 (9)	0.0193 (5)
C8	0.81966 (17)	0.25625 (8)	0.37260 (10)	0.0254 (6)
H8	0.798874	0.250089	0.343706	0.03*
C9	0.90002 (18)	0.26045 (8)	0.38622 (12)	0.0329 (7)
H9	0.933455	0.257096	0.366394	0.039*
C10	0.93102 (17)	0.26935 (9)	0.42777 (12)	0.0345 (8)
H10	0.985579	0.2723	0.436611	0.041*
C11	0.88281 (18)	0.27399 (9)	0.45663 (12)	0.0339 (7)
H11	0.904232	0.279922	0.485528	0.041*
C12	0.80274 (16)	0.27002 (8)	0.44365 (10)	0.0251 (6)
H12	0.769845	0.27341	0.46375	0.03*
C13	0.43024 (14)	0.24173 (7)	0.34512 (9)	0.0172 (5)
C14	0.37897 (16)	0.24735 (8)	0.37284 (10)	0.0229 (6)
H14	0.398334	0.255306	0.40122	0.027*
C15	0.30001 (17)	0.24146 (8)	0.35940 (11)	0.0290 (7)
H15	0.265785	0.245298	0.378689	0.035*
C16	0.27053 (17)	0.23002 (8)	0.31811 (12)	0.0307 (7)
H16	0.216382	0.225875	0.309129	0.037*
C17	0.32033 (17)	0.22470 (8)	0.29018 (11)	0.0300 (7)
H17	0.300459	0.217204	0.261664	0.036*
C18	0.39967 (16)	0.23030 (7)	0.30369 (10)	0.0230 (6)
H18	0.433635	0.226261	0.284303	0.028*
C19	0.73268 (18)	0.36354 (8)	0.47610 (11)	0.0297 (7)
H19	0.741168	0.339975	0.468333	0.036*
C20	0.7843 (2)	0.37844 (9)	0.50994 (11)	0.0357 (8)
H20	0.827465	0.365467	0.524854	0.043*
C21	0.77146 (19)	0.41260 (9)	0.52150 (11)	0.0332 (7)
H21	0.805636	0.423466	0.544704	0.04*
C22	0.70841 (17)	0.43076 (8)	0.49895 (10)	0.0265 (6)
H22	0.698671	0.454299	0.506285	0.032*
C23	0.65964 (16)	0.41404 (7)	0.46546 (9)	0.0199 (5)
C24	0.58891 (17)	0.43224 (7)	0.44009 (9)	0.0213 (6)
H24A	0.545787	0.430865	0.45598	0.026*
H24B	0.600941	0.457357	0.436592	0.026*
C25	0.38096 (19)	0.35298 (8)	0.40741 (12)	0.0349 (8)
H25	0.391033	0.328694	0.412669	0.042*
C26	0.30768 (19)	0.36559 (9)	0.40850 (12)	0.0362 (8)
H26	0.26812	0.350438	0.414495	0.043*
C27	0.29355 (18)	0.40069 (9)	0.40067 (11)	0.0332 (8)
H27	0.243877	0.410247	0.401602	0.04*
C28	0.35128 (17)	0.42191 (8)	0.39150 (10)	0.0268 (6)
H28	0.342034	0.446193	0.385757	0.032*
C29	0.42366 (16)	0.40725 (8)	0.39077 (9)	0.0220 (6)
C30	0.48662 (17)	0.42848 (7)	0.37723 (9)	0.0230 (6)
H30A	0.481143	0.427012	0.345718	0.028*
H30B	0.480794	0.453413	0.38485	0.028*
C31	0.57791 (19)	0.34289 (9)	0.30720 (11)	0.0335 (7)
H31	0.560169	0.319948	0.312042	0.04*
C32	0.5946 (2)	0.35031 (11)	0.26812 (12)	0.0431 (9)
H32	0.589208	0.332951	0.246289	0.052*
C33	0.6194 (3)	0.38341 (12)	0.26122 (12)	0.0503 (10)
H33	0.630914	0.389452	0.234168	0.06*
C34	0.6278 (2)	0.40839 (10)	0.29391 (11)	0.0380 (8)
H34	0.645175	0.431504	0.289549	0.046*
C35	0.61031 (17)	0.39866 (8)	0.33279 (10)	0.0249 (6)
C36	0.62128 (17)	0.42349 (8)	0.37040 (9)	0.0231 (6)
H36A	0.674637	0.420982	0.387405	0.028*
H36B	0.614747	0.447988	0.359878	0.028*
C37	0.80984 (17)	0.15734 (8)	0.31470 (10)	0.0247 (6)
H37	0.794677	0.18111	0.30914	0.03*
C38	0.88214 (17)	0.14697 (8)	0.30851 (10)	0.0285 (7)
H38	0.916488	0.163434	0.299601	0.034*
C39	0.90387 (17)	0.11216 (9)	0.31549 (11)	0.0300 (7)
H39	0.952844	0.104171	0.310811	0.036*
C40	0.85300 (17)	0.08933 (8)	0.32937 (11)	0.0293 (7)
H40	0.866325	0.065293	0.334279	0.035*
C41	0.78211 (16)	0.10191 (8)	0.33607 (9)	0.0228 (6)
C42	0.72667 (17)	0.07921 (8)	0.35451 (11)	0.0294 (7)
H42A	0.735256	0.054272	0.347955	0.035*
H42B	0.736875	0.081948	0.386052	0.035*
C43	0.47445 (18)	0.14454 (9)	0.26459 (11)	0.0309 (7)
H43	0.465475	0.167454	0.274396	0.037*
C44	0.42255 (18)	0.13098 (11)	0.22996 (11)	0.0391 (8)
H44	0.379573	0.144532	0.215907	0.047*
C45	0.4346 (2)	0.09726 (11)	0.21623 (12)	0.0440 (10)
H45	0.399416	0.087148	0.192847	0.053*
C46	0.4978 (2)	0.07872 (10)	0.23685 (12)	0.0383 (8)
H46	0.507076	0.055549	0.227961	0.046*
C47	0.54807 (17)	0.09413 (8)	0.27080 (10)	0.0249 (6)
C48	0.62045 (18)	0.07571 (8)	0.29334 (11)	0.0290 (7)
H48A	0.610262	0.050175	0.294241	0.035*
H48B	0.662481	0.079326	0.277054	0.035*
C49	0.62882 (18)	0.15168 (11)	0.43654 (10)	0.0375 (8)
H49	0.644077	0.175477	0.434591	0.045*
C50	0.6135 (2)	0.13984 (14)	0.47486 (12)	0.0495 (11)
H50	0.618244	0.155118	0.498844	0.059*
C51	0.5912 (2)	0.10572 (14)	0.47778 (13)	0.0571 (13)
H51	0.580206	0.09695	0.503908	0.069*
C52	0.5848 (2)	0.08402 (12)	0.44244 (13)	0.0502 (11)
H52	0.56934	0.060208	0.443887	0.06*
C53	0.60160 (18)	0.09782 (10)	0.40438 (11)	0.0338 (8)
C54	0.59389 (19)	0.07589 (9)	0.36459 (12)	0.0344 (8)
H54A	0.606962	0.051176	0.37261	0.041*
H54B	0.539402	0.076615	0.348746	0.041*
C61	1.11426 (15)	0.28636 (7)	0.37219 (9)	0.0170 (5)
C62	1.07972 (14)	0.26843 (7)	0.32945 (9)	0.0164 (5)
C63	1.06357 (15)	0.23208 (7)	0.32746 (8)	0.0166 (5)
C64	1.08123 (15)	0.21263 (7)	0.36573 (9)	0.0166 (5)
C65	1.11590 (15)	0.23063 (7)	0.40813 (9)	0.0167 (5)
C67	1.02953 (15)	0.21472 (7)	0.28622 (9)	0.0179 (5)
C68	0.96192 (17)	0.22753 (8)	0.26030 (10)	0.0261 (6)
H68	0.937373	0.247759	0.269033	0.031*
C69	0.92996 (18)	0.21120 (9)	0.22194 (11)	0.0323 (7)
H69	0.884325	0.22051	0.204439	0.039*
C70	0.96416 (19)	0.18149 (9)	0.20912 (10)	0.0326 (7)
H70	0.94175	0.170168	0.183023	0.039*
C71	1.03111 (18)	0.16823 (9)	0.23432 (10)	0.0301 (7)
H71	1.054761	0.147735	0.225615	0.036*
C72	1.06386 (16)	0.18496 (8)	0.27252 (10)	0.0235 (6)
H72	1.110342	0.175925	0.289486	0.028*
C73	1.1784 (7)	0.2811 (3)	0.4512 (3)	0.0236 (15)	0.5
C74	1.2450 (7)	0.2635 (3)	0.4715 (3)	0.0335 (17)	0.5
H74	1.261875	0.243129	0.458717	0.04*	0.5
C75	1.2869 (5)	0.27583 (19)	0.5103 (3)	0.0424 (19)	0.5
H75	1.332431	0.263819	0.52411	0.051*	0.5
C76	1.2622 (4)	0.30570 (17)	0.5289 (2)	0.0402 (19)	0.5
H76	1.290893	0.3141	0.555481	0.048*	0.5
C77	1.1957 (4)	0.32328 (19)	0.5087 (2)	0.0382 (17)	0.5
H77	1.178798	0.343693	0.521459	0.046*	0.5
C78	1.1537 (5)	0.3110 (3)	0.4699 (3)	0.0310 (16)	0.5
H78	1.108241	0.323003	0.456065	0.037*	0.5
C66	1.13411 (15)	0.26664 (7)	0.40990 (9)	0.0180 (5)
C273	1.1696 (7)	0.2843 (3)	0.4514 (3)	0.0262 (17)	0.5
C274	1.2370 (6)	0.2706 (3)	0.4763 (3)	0.0314 (16)	0.5
H274	1.260337	0.250255	0.466973	0.038*	0.5
C275	1.2702 (4)	0.2867 (2)	0.5147 (3)	0.0411 (18)	0.5
H275	1.316319	0.277288	0.531705	0.049*	0.5
C276	1.2361 (4)	0.31644 (18)	0.5283 (2)	0.044 (2)	0.5
H276	1.258794	0.327414	0.554568	0.053*	0.5
C277	1.1686 (4)	0.3302 (2)	0.5034 (3)	0.0430 (19)	0.5
H277	1.145285	0.350506	0.512699	0.052*	0.5
C278	1.1354 (6)	0.3141 (3)	0.4650 (3)	0.0348 (17)	0.5
H278	1.089302	0.323473	0.447967	0.042*	0.5
C79	0.9384 (2)	0.32202 (10)	0.23041 (13)	0.0418 (9)
H79	0.927933	0.306541	0.252001	0.05*
C80	0.8922 (2)	0.31983 (10)	0.19000 (13)	0.0422 (9)
H80	0.85135	0.303134	0.183798	0.051*
C81	0.9073 (2)	0.34268 (9)	0.15887 (12)	0.0366 (8)
H81	0.878061	0.341487	0.130445	0.044*
C82	0.9650 (2)	0.36695 (9)	0.16965 (11)	0.0344 (7)
H82	0.974757	0.383529	0.149026	0.041*
C83	1.00911 (17)	0.36735 (8)	0.21070 (10)	0.0249 (6)
C84	1.07817 (19)	0.39172 (8)	0.22306 (11)	0.0301 (7)
H84A	1.124263	0.380951	0.214567	0.036*
H84B	1.067163	0.414146	0.207281	0.036*
C85	1.2515 (2)	0.32206 (9)	0.30328 (12)	0.0362 (8)
H85	1.231453	0.299861	0.309409	0.043*
C86	1.3294 (2)	0.32458 (10)	0.30182 (12)	0.0376 (8)
H86	1.362128	0.304522	0.306803	0.045*
C87	1.35894 (18)	0.35677 (9)	0.29299 (11)	0.0330 (7)
H87	1.412463	0.359395	0.292096	0.04*
C88	1.30907 (18)	0.38493 (9)	0.28551 (11)	0.0320 (7)
H88	1.327655	0.407302	0.27892	0.038*
C89	1.23121 (17)	0.38045 (8)	0.28767 (10)	0.0269 (6)
C90	1.17561 (18)	0.41110 (8)	0.28248 (11)	0.0296 (7)
H90A	1.180971	0.423859	0.310009	0.035*
H90B	1.188504	0.42755	0.260801	0.035*
C91	1.0796 (2)	0.39417 (9)	0.39276 (12)	0.0376 (8)
H91	1.099216	0.373547	0.40793	0.045*
C92	1.0571 (3)	0.42171 (10)	0.41544 (13)	0.0529 (11)
H92	1.059651	0.419886	0.445462	0.064*
C93	1.0307 (3)	0.45192 (11)	0.39381 (14)	0.0569 (12)
H93	1.015352	0.471437	0.408798	0.068*
C94	1.0269 (3)	0.45366 (10)	0.35058 (14)	0.0500 (10)
H94	1.009859	0.474537	0.335217	0.06*
C95	1.0481 (2)	0.42460 (8)	0.32956 (11)	0.0335 (7)
C96	1.0402 (2)	0.42418 (8)	0.28146 (11)	0.0328 (7)
H96A	0.986463	0.417552	0.267874	0.039*
H96B	1.050672	0.447939	0.271282	0.039*
C97	1.12240 (18)	0.10630 (8)	0.35003 (10)	0.0271 (6)
H97	1.133641	0.128587	0.339267	0.033*
C98	1.12875 (19)	0.07727 (9)	0.32558 (12)	0.0346 (7)
H98	1.143741	0.07925	0.298558	0.042*
C99	1.1126 (3)	0.04512 (10)	0.34156 (14)	0.0502 (10)
H99	1.116746	0.024325	0.325642	0.06*
C100	1.0905 (3)	0.04318 (9)	0.38073 (14)	0.0469 (10)
H100	1.078698	0.021151	0.391958	0.056*
C101	1.08567 (17)	0.07375 (8)	0.40342 (11)	0.0266 (6)
C102	1.05804 (19)	0.07352 (8)	0.44529 (11)	0.0284 (7)
H10A	1.000756	0.075967	0.439671	0.034*
H10B	1.071531	0.050738	0.459854	0.034*
C103	0.92857 (17)	0.17210 (8)	0.42429 (10)	0.0275 (6)
H103	0.938041	0.186501	0.40147	0.033*
C104	0.85436 (19)	0.17119 (10)	0.43273 (12)	0.0377 (8)
H104	0.813781	0.184686	0.416131	0.045*
C105	0.84049 (19)	0.15035 (10)	0.46566 (13)	0.0430 (9)
H105	0.790133	0.149393	0.472451	0.052*
C106	0.90098 (19)	0.13073 (9)	0.48887 (12)	0.0358 (8)
H106	0.892424	0.115924	0.511533	0.043*
C107	0.97387 (17)	0.13298 (8)	0.47865 (10)	0.0238 (6)
C108	1.04171 (17)	0.11230 (8)	0.50264 (9)	0.0237 (6)
H10C	1.070852	0.126692	0.526354	0.028*
H10D	1.022638	0.090995	0.515136	0.028*
C109	1.22387 (19)	0.18435 (9)	0.52024 (10)	0.0329 (7)
H109	1.205745	0.20671	0.50937	0.039*
C110	1.2863 (2)	0.18282 (11)	0.55408 (11)	0.0422 (9)
H110	1.310449	0.203802	0.56619	0.051*
C111	1.3131 (2)	0.15078 (12)	0.57007 (11)	0.0467 (10)
H111	1.356072	0.149151	0.593368	0.056*
C112	1.27659 (19)	0.12103 (11)	0.55168 (11)	0.0376 (8)
H112	1.294364	0.09848	0.562024	0.045*
C113	1.21360 (16)	0.12413 (9)	0.51792 (10)	0.0262 (6)
C114	1.17087 (18)	0.09237 (8)	0.49694 (11)	0.0287 (7)
H11A	1.200826	0.081693	0.476878	0.034*
H11B	1.166023	0.074704	0.519101	0.034*
B1	0.8268 (2)	0.53638 (13)	0.30303 (15)	0.0295 (8)	0.766 (2)
C128	0.7849 (2)	0.52827 (12)	0.34383 (14)	0.0354 (9)	0.766 (2)
C129	0.7932 (3)	0.49508 (12)	0.36396 (15)	0.0390 (10)	0.766 (2)
H129	0.818353	0.47687	0.351441	0.047*	0.766 (2)
C130	0.7662 (3)	0.48787 (14)	0.40116 (16)	0.0478 (12)	0.766 (2)
H130	0.773798	0.465376	0.414236	0.057*	0.766 (2)
C131	0.7278 (3)	0.51436 (16)	0.41900 (16)	0.0502 (12)	0.766 (2)
H131	0.708036	0.509915	0.444256	0.06*	0.766 (2)
C132	0.7185 (3)	0.54650 (18)	0.40026 (19)	0.0511 (13)	0.766 (2)
H132	0.692146	0.56442	0.412528	0.061*	0.766 (2)
C133	0.7475 (3)	0.55368 (17)	0.36292 (17)	0.0411 (12)	0.766 (2)
H133	0.741006	0.576504	0.350658	0.049*	0.766 (2)
C134	0.7850 (3)	0.56943 (13)	0.27340 (16)	0.0319 (11)	0.766 (2)
C135	0.8045 (6)	0.60413 (16)	0.2836 (3)	0.0399 (13)	0.766 (2)
H135	0.841069	0.608624	0.309225	0.048*	0.766 (2)
C136	0.7739 (4)	0.63309 (18)	0.25847 (19)	0.0389 (13)	0.766 (2)
H136	0.789197	0.656322	0.267224	0.047*	0.766 (2)
C137	0.7216 (4)	0.62722 (16)	0.2212 (2)	0.0431 (14)	0.766 (2)
H137	0.70231	0.646309	0.20296	0.052*	0.766 (2)
C138	0.6971 (4)	0.59329 (17)	0.2102 (2)	0.0488 (14)	0.766 (2)
H138	0.658849	0.58911	0.185154	0.059*	0.766 (2)
C139	0.7289 (4)	0.56513 (17)	0.23625 (18)	0.0420 (12)	0.766 (2)
H139	0.711393	0.542039	0.22816	0.05*	0.766 (2)
C140	0.9187 (2)	0.54696 (12)	0.32246 (14)	0.0269 (9)	0.766 (2)
C141	0.9646 (3)	0.56443 (13)	0.29793 (17)	0.0319 (10)	0.766 (2)
H141	0.94197	0.570391	0.269209	0.038*	0.766 (2)
C142	1.0420 (3)	0.57359 (15)	0.3134 (2)	0.0337 (12)	0.766 (2)
H142	1.070304	0.585755	0.295398	0.04*	0.766 (2)
C143	1.0773 (3)	0.56519 (14)	0.35443 (18)	0.0351 (11)	0.766 (2)
H143	1.130063	0.571321	0.365092	0.042*	0.766 (2)
C144	1.0348 (3)	0.54765 (13)	0.37986 (17)	0.0376 (11)	0.766 (2)
H144	1.058268	0.541543	0.408404	0.045*	0.766 (2)
C145	0.9572 (3)	0.53876 (12)	0.36396 (16)	0.0320 (10)	0.766 (2)
H145	0.929385	0.526574	0.382234	0.038*	0.766 (2)
C146	0.8208 (3)	0.50144 (12)	0.27189 (15)	0.0347 (10)	0.766 (2)
C147	0.8808 (3)	0.48969 (12)	0.25204 (15)	0.0330 (9)	0.766 (2)
H147	0.92982	0.501067	0.258929	0.04*	0.766 (2)
C148	0.8718 (3)	0.46214 (12)	0.22272 (15)	0.0397 (10)	0.766 (2)
H148	0.914328	0.45519	0.210129	0.048*	0.766 (2)
C149	0.8020 (3)	0.44500 (15)	0.21193 (17)	0.0504 (12)	0.766 (2)
H149	0.796021	0.425948	0.19228	0.06*	0.766 (2)
C150	0.7405 (3)	0.45581 (15)	0.23003 (17)	0.0555 (14)	0.766 (2)
H150	0.691422	0.444617	0.222129	0.067*	0.766 (2)
C151	0.7503 (3)	0.48318 (14)	0.25997 (16)	0.0462 (12)	0.766 (2)
H151	0.707601	0.489655	0.272695	0.055*	0.766 (2)
B2	1.40323 (18)	0.55112 (8)	0.38343 (10)	0.0198 (6)
C152	1.43967 (17)	0.52587 (7)	0.35034 (9)	0.0229 (6)
C153	1.51916 (18)	0.52303 (8)	0.34983 (10)	0.0283 (7)
H153	1.554965	0.535722	0.370606	0.034*
C154	1.5480 (2)	0.50257 (8)	0.32044 (11)	0.0356 (8)
H154	1.602417	0.501429	0.321435	0.043*
C155	1.4977 (2)	0.48386 (9)	0.28975 (11)	0.0391 (9)
H155	1.516905	0.470437	0.268905	0.047*
C156	1.4188 (2)	0.48490 (8)	0.28974 (10)	0.0342 (8)
H156	1.383534	0.471821	0.269115	0.041*
C157	1.39110 (19)	0.50525 (8)	0.32013 (9)	0.0262 (6)
H157	1.336969	0.505025	0.320205	0.031*
C158	1.47102 (16)	0.57624 (7)	0.41173 (9)	0.0221 (6)
C159	1.48869 (17)	0.57904 (7)	0.45614 (9)	0.0237 (6)
H159	1.459776	0.565287	0.472429	0.028*
C160	1.54649 (19)	0.60094 (8)	0.47786 (11)	0.0309 (7)
H160	1.556716	0.601712	0.508286	0.037*
C161	1.5889 (2)	0.62152 (9)	0.45532 (12)	0.0365 (8)
H161	1.629407	0.63615	0.469986	0.044*
C162	1.5720 (2)	0.62062 (9)	0.41118 (12)	0.0360 (8)
H162	1.600247	0.635071	0.395262	0.043*
C163	1.51397 (18)	0.59876 (8)	0.38993 (11)	0.0291 (7)
H163	1.502672	0.598932	0.359492	0.035*
C164	1.33903 (16)	0.57910 (7)	0.35748 (9)	0.0210 (6)
C165	1.32067 (18)	0.58364 (8)	0.31333 (9)	0.0258 (6)
H165	1.345406	0.56907	0.295778	0.031*
C166	1.2671 (2)	0.60885 (8)	0.29358 (10)	0.0325 (7)
H166	1.2553	0.610613	0.26322	0.039*
C167	1.23168 (18)	0.63101 (8)	0.31794 (11)	0.0315 (7)
H167	1.195941	0.648344	0.304725	0.038*
C168	1.2489 (2)	0.62761 (9)	0.36197 (11)	0.0368 (8)
H168	1.224891	0.642727	0.379263	0.044*
C169	1.30135 (19)	0.60220 (8)	0.38118 (11)	0.0319 (7)
H169	1.312091	0.600395	0.411544	0.038*
C170	1.36185 (16)	0.52469 (7)	0.41300 (9)	0.0195 (5)
C171	1.40498 (18)	0.50467 (7)	0.44658 (9)	0.0227 (6)
H171	1.459968	0.506955	0.452581	0.027*
C172	1.37077 (19)	0.48168 (8)	0.47136 (10)	0.0273 (6)
H172	1.402156	0.469223	0.494271	0.033*
C173	1.2910 (2)	0.47693 (8)	0.46268 (10)	0.0293 (7)
H173	1.26715	0.461435	0.479651	0.035*
C174	1.24653 (18)	0.49509 (8)	0.42896 (10)	0.0273 (6)
H174	1.191871	0.491603	0.422162	0.033*
C175	1.28170 (17)	0.51855 (7)	0.40482 (10)	0.0242 (6)
H175	1.249854	0.530833	0.381918	0.029*
B3	1.1221 (2)	0.46601 (8)	0.12732 (10)	0.0252 (7)
C176	1.13532 (17)	0.48739 (7)	0.17339 (9)	0.0234 (6)
C177	1.07691 (18)	0.49882 (8)	0.19419 (10)	0.0297 (7)
H177	1.024338	0.494492	0.180988	0.036*
C178	1.0919 (2)	0.51633 (9)	0.23349 (11)	0.0357 (8)
H178	1.049978	0.523321	0.246487	0.043*
C179	1.1676 (2)	0.52358 (9)	0.25363 (11)	0.0337 (7)
H179	1.178248	0.534926	0.280736	0.04*
C180	1.22733 (19)	0.51391 (9)	0.23338 (10)	0.0313 (7)
H180	1.279621	0.519174	0.246251	0.038*
C181	1.21113 (18)	0.49655 (8)	0.19433 (10)	0.0279 (6)
H181	1.253303	0.490528	0.180989	0.033*
C182	1.1742 (2)	0.48683 (9)	0.09756 (10)	0.0414 (9)
C183	1.1537 (3)	0.52045 (11)	0.08273 (12)	0.0676 (16)
H183	1.109947	0.531513	0.090577	0.081*
C184	1.1963 (4)	0.53860 (16)	0.05624 (16)	0.102 (3)
H184	1.180092	0.561305	0.045767	0.122*
C185	1.2606 (5)	0.5237 (2)	0.04564 (18)	0.122 (4)
H185	1.288872	0.535953	0.027631	0.146*
C186	1.2841 (4)	0.4913 (2)	0.06091 (17)	0.102 (3)
H186	1.329523	0.480991	0.054042	0.122*
C187	1.2417 (3)	0.47324 (14)	0.08653 (13)	0.0632 (14)
H187	1.259252	0.450706	0.097025	0.076*
C188	1.15255 (18)	0.42508 (8)	0.13549 (9)	0.0261 (6)
C189	1.2207 (2)	0.41512 (9)	0.16386 (12)	0.0399 (8)
H189	1.250872	0.432896	0.180256	0.048*
C190	1.2464 (2)	0.38054 (10)	0.16923 (14)	0.0485 (10)
H190	1.29352	0.375343	0.18854	0.058*
C191	1.2040 (2)	0.35389 (9)	0.14683 (13)	0.0447 (9)
H191	1.221803	0.330289	0.149974	0.054*
C192	1.1360 (2)	0.36199 (9)	0.12005 (12)	0.0392 (8)
H192	1.104875	0.343801	0.105095	0.047*
C193	1.1117 (2)	0.39674 (8)	0.11437 (10)	0.0312 (7)
H193	1.064335	0.401424	0.094943	0.037*
C194	1.03054 (19)	0.46481 (7)	0.10286 (9)	0.0275 (7)
C195	0.9728 (2)	0.45180 (8)	0.12341 (11)	0.0321 (7)
H195	0.987243	0.444927	0.152577	0.039*
C196	0.8958 (2)	0.44846 (8)	0.10344 (11)	0.0357 (8)
H196	0.858801	0.439699	0.118981	0.043*
C197	0.8725 (2)	0.45785 (9)	0.06078 (11)	0.0408 (9)
H197	0.819633	0.455798	0.046802	0.049*
C198	0.9279 (2)	0.47027 (9)	0.03906 (11)	0.0386 (8)
H198	0.913136	0.476569	0.009704	0.046*
C199	1.0046 (2)	0.47361 (8)	0.05964 (10)	0.0320 (7)
H199	1.041257	0.482242	0.043816	0.038*
B4	0.5835 (2)	0.31446 (10)	0.11196 (11)	0.0324 (8)
C200	0.5694 (2)	0.29768 (9)	0.06375 (10)	0.0350 (7)
C201	0.4980 (2)	0.30117 (10)	0.03525 (11)	0.0379 (8)
H201	0.456491	0.312485	0.045084	0.045*
C202	0.4849 (2)	0.28893 (11)	−0.00653 (12)	0.0455 (9)
H202	0.435521	0.291909	−0.024693	0.055*
C203	0.5443 (3)	0.27235 (12)	−0.02158 (13)	0.0526 (11)
H203	0.535677	0.263058	−0.049827	0.063*
C204	0.6154 (3)	0.26949 (12)	0.00455 (13)	0.0578 (12)
H204	0.657033	0.258966	−0.005975	0.069*
C205	0.6277 (2)	0.28182 (11)	0.04656 (12)	0.0454 (9)
H205	0.677832	0.279288	0.06409	0.054*
C206	0.6085 (3)	0.35463 (10)	0.10559 (12)	0.0486 (10)
C207	0.5596 (4)	0.38297 (12)	0.09704 (16)	0.087 (2)
H207	0.505791	0.379003	0.096122	0.105*
C208	0.5825 (7)	0.41719 (18)	0.0896 (2)	0.152 (5)
H208	0.546179	0.435992	0.085485	0.182*
C209	0.6588 (7)	0.42258 (19)	0.0884 (2)	0.137 (5)
H209	0.67607	0.445413	0.082678	0.164*
C210	0.7111 (6)	0.3952 (2)	0.0954 (2)	0.142 (4)
H210	0.764174	0.39911	0.094207	0.171*
C211	0.6865 (4)	0.36193 (15)	0.10406 (19)	0.089 (2)
H211	0.723438	0.343414	0.109166	0.107*
C212	0.64909 (19)	0.29360 (9)	0.14800 (10)	0.0333 (7)
C213	0.6806 (2)	0.31007 (11)	0.18638 (12)	0.0440 (9)
H213	0.671251	0.334441	0.189345	0.053*
C214	0.7255 (2)	0.29205 (13)	0.22092 (13)	0.0530 (11)
H214	0.745063	0.304093	0.246946	0.064*
C215	0.7416 (2)	0.25678 (13)	0.21720 (14)	0.0542 (12)
H215	0.771545	0.244307	0.240575	0.065*
C216	0.7133 (2)	0.24009 (12)	0.17907 (13)	0.0505 (10)
H216	0.725296	0.216057	0.175604	0.061*
C217	0.6673 (2)	0.25828 (10)	0.14548 (12)	0.0413 (9)
H217	0.64739	0.24598	0.119691	0.05*
C218	0.5051 (2)	0.31140 (11)	0.13336 (10)	0.0415 (9)
C219	0.4911 (2)	0.33527 (14)	0.16469 (12)	0.0574 (13)
H219	0.522406	0.355764	0.170001	0.069*
C220	0.4330 (3)	0.32996 (18)	0.18823 (14)	0.080 (2)
H220	0.426435	0.346295	0.209818	0.096*
C221	0.3857 (3)	0.30149 (19)	0.18041 (15)	0.084 (2)
H221	0.345405	0.298232	0.196125	0.101*
C222	0.3958 (2)	0.27757 (14)	0.15006 (14)	0.0604 (13)
H222	0.363259	0.257481	0.144786	0.073*
C223	0.4549 (2)	0.28296 (12)	0.12673 (12)	0.0475 (10)
H223	0.460842	0.266304	0.105368	0.057*
B5	0.8455 (6)	0.5506 (3)	0.3228 (4)	0.0295 (8)	0.234 (2)
C224	0.8366 (8)	0.5091 (3)	0.3074 (4)	0.035 (2)	0.234 (2)
C225	0.8197 (9)	0.4813 (3)	0.3327 (4)	0.041 (2)	0.234 (2)
H225	0.808371	0.486099	0.36009	0.049*	0.234 (2)
C226	0.8191 (10)	0.4469 (3)	0.3188 (5)	0.051 (3)	0.234 (2)
H226	0.804546	0.428986	0.33653	0.061*	0.234 (2)
C227	0.8385 (9)	0.4373 (4)	0.2805 (5)	0.049 (3)	0.234 (2)
H227	0.839043	0.413377	0.271945	0.059*	0.234 (2)
C228	0.8573 (9)	0.4643 (3)	0.2552 (5)	0.042 (2)	0.234 (2)
H228	0.86928	0.459288	0.227918	0.05*	0.234 (2)
C229	0.8583 (10)	0.4987 (3)	0.2699 (4)	0.031 (2)	0.234 (2)
H229	0.875315	0.516405	0.252753	0.037*	0.234 (2)
C230	0.9389 (6)	0.5583 (4)	0.3304 (5)	0.030 (2)	0.234 (2)
C231	0.9899 (8)	0.5439 (4)	0.3658 (5)	0.028 (2)	0.234 (2)
H231	0.969333	0.530339	0.386027	0.034*	0.234 (2)
C232	1.0698 (8)	0.5491 (4)	0.3719 (5)	0.030 (2)	0.234 (2)
H232	1.102509	0.538559	0.395851	0.036*	0.234 (2)
C233	1.1024 (8)	0.5690 (4)	0.3445 (5)	0.031 (2)	0.234 (2)
H233	1.156773	0.573294	0.350061	0.037*	0.234 (2)
C234	1.0554 (8)	0.5826 (5)	0.3085 (6)	0.029 (2)	0.234 (2)
H234	1.076941	0.595398	0.288003	0.035*	0.234 (2)
C235	0.9758 (8)	0.5774 (4)	0.3029 (5)	0.028 (2)	0.234 (2)
H235	0.94408	0.587616	0.278297	0.034*	0.234 (2)
C236	0.7944 (11)	0.5757 (4)	0.2849 (5)	0.037 (2)	0.234 (2)
C237	0.7375 (12)	0.5616 (5)	0.2523 (5)	0.042 (3)	0.234 (2)
H237	0.727158	0.537143	0.253523	0.05*	0.234 (2)
C238	0.6947 (13)	0.5805 (5)	0.2180 (6)	0.044 (3)	0.234 (2)
H238	0.656524	0.569092	0.197098	0.053*	0.234 (2)
C239	0.7088 (13)	0.6158 (5)	0.2150 (7)	0.040 (3)	0.234 (2)
H239	0.679812	0.629695	0.192648	0.048*	0.234 (2)
C240	0.7664 (15)	0.6305 (5)	0.2457 (7)	0.037 (3)	0.234 (2)
H240	0.779035	0.654548	0.243241	0.045*	0.234 (2)
C241	0.807 (2)	0.6112 (5)	0.2801 (9)	0.038 (3)	0.234 (2)
H241	0.843865	0.622941	0.301147	0.045*	0.234 (2)
C242	0.8115 (7)	0.5597 (4)	0.3663 (4)	0.039 (2)	0.234 (2)
C243	0.8558 (8)	0.5804 (4)	0.3994 (4)	0.048 (3)	0.234 (2)
H243	0.904802	0.589115	0.395673	0.057*	0.234 (2)
C244	0.8305 (9)	0.5883 (5)	0.4370 (5)	0.053 (3)	0.234 (2)
H244	0.863608	0.600906	0.45907	0.064*	0.234 (2)
C245	0.7582 (8)	0.5781 (5)	0.4424 (5)	0.053 (3)	0.234 (2)
H245	0.739747	0.585156	0.467277	0.063*	0.234 (2)
C246	0.7128 (10)	0.5578 (6)	0.4122 (6)	0.049 (3)	0.234 (2)
H246	0.663203	0.550142	0.416173	0.059*	0.234 (2)
C247	0.7402 (10)	0.5483 (6)	0.3746 (6)	0.043 (2)	0.234 (2)
H247	0.708692	0.533463	0.354202	0.052*	0.234 (2)
Mn1	0.56535 (2)	0.35386 (2)	0.40758 (2)	0.02043 (9)
Mn2	0.63713 (2)	0.15158 (2)	0.33388 (2)	0.01663 (9)
Mn3	1.07756 (3)	0.34566 (2)	0.30759 (2)	0.02165 (9)
Mn4	1.11112 (2)	0.15382 (2)	0.43207 (2)	0.01708 (9)
N1	0.67123 (14)	0.38088 (6)	0.45376 (8)	0.0220 (5)
N2	0.43876 (14)	0.37343 (6)	0.39927 (9)	0.0263 (5)
N3	0.58524 (14)	0.36639 (7)	0.33930 (8)	0.0252 (5)
N4	0.56460 (13)	0.41608 (6)	0.39779 (7)	0.0183 (5)
N5	0.76002 (13)	0.13538 (6)	0.32821 (7)	0.0192 (5)
N6	0.53686 (14)	0.12672 (6)	0.28488 (8)	0.0226 (5)
N7	0.62323 (14)	0.13109 (8)	0.40160 (8)	0.0287 (6)
N8	0.64566 (14)	0.08877 (6)	0.33681 (8)	0.0244 (5)
N11	0.99724 (16)	0.34483 (7)	0.24068 (9)	0.0326 (6)
N12	1.20322 (14)	0.34928 (6)	0.29649 (8)	0.0221 (5)
N13	1.07531 (15)	0.39503 (6)	0.35045 (8)	0.0261 (5)
N14	1.09547 (14)	0.39886 (6)	0.26903 (8)	0.0225 (5)
N15	1.10113 (14)	0.10512 (6)	0.38850 (8)	0.0214 (5)
N16	0.98775 (13)	0.15370 (6)	0.44663 (8)	0.0209 (5)
N17	1.18773 (14)	0.15550 (7)	0.50208 (8)	0.0242 (5)
N18	1.09323 (14)	0.10218 (6)	0.47354 (8)	0.0216 (5)
O1	0.65464 (11)	0.31341 (5)	0.40666 (7)	0.0242 (4)
O2	0.50446 (11)	0.30498 (5)	0.38191 (7)	0.0269 (5)
O3	0.54578 (11)	0.18931 (5)	0.34147 (6)	0.0209 (4)
O4	0.69548 (11)	0.19768 (5)	0.36681 (7)	0.0245 (4)
O7	1.12460 (12)	0.31908 (5)	0.36975 (7)	0.0229 (4)
O8	1.06926 (11)	0.28810 (5)	0.29726 (6)	0.0212 (4)
O9	1.07022 (11)	0.17999 (5)	0.36852 (6)	0.0212 (4)
O10	1.12616 (12)	0.21091 (5)	0.44032 (6)	0.0220 (4)
O5	0.55250 (15)	0.33739 (7)	0.47099 (8)	0.0430 (6)
N9	0.53698 (19)	0.31392 (8)	0.53276 (10)	0.0435 (7)
C58	0.5193 (3)	0.31840 (11)	0.49049 (12)	0.0489 (10)
H58	0.476874	0.305338	0.474924	0.059*
C59	0.4912 (3)	0.29101 (12)	0.55307 (14)	0.0550 (11)
H59A	0.511839	0.29068	0.583999	0.082*
H59B	0.437306	0.299343	0.547717	0.082*
H59C	0.492937	0.267236	0.541486	0.082*
C60	0.5969 (2)	0.33264 (12)	0.55883 (14)	0.0520 (10)
H60A	0.600442	0.325539	0.588757	0.078*
H60B	0.646242	0.327621	0.549979	0.078*
H60C	0.585918	0.357861	0.556009	0.078*
O6	0.64561 (13)	0.18534 (6)	0.27557 (8)	0.0343 (5)
N10	0.5694 (2)	0.20092 (9)	0.21240 (10)	0.0480 (7)
C55	0.6164 (2)	0.17979 (10)	0.23822 (12)	0.0415 (7)
H55	0.628623	0.158026	0.226518	0.05*
C56	0.5343 (4)	0.19087 (16)	0.16877 (15)	0.0872 (16)
H56A	0.501551	0.210097	0.154952	0.131*
H56B	0.575296	0.185955	0.15261	0.131*
H56C	0.502446	0.169801	0.169362	0.131*
C57	0.5505 (2)	0.23514 (12)	0.22704 (14)	0.0540 (11)
H57A	0.515148	0.247246	0.203899	0.081*
H57B	0.525232	0.232458	0.25175	0.081*
H57C	0.59819	0.248942	0.23542	0.081*
O11	0.9601 (10)	0.3391 (5)	0.3253 (4)	0.0433 (7)	0.534 (8)
N19	0.8671 (4)	0.3629 (2)	0.3561 (3)	0.0504 (10)	0.534 (8)
C115	0.9319 (2)	0.34556 (10)	0.35705 (14)	0.0446 (6)	0.534 (8)
H115	0.959075	0.337372	0.38405	0.054*	0.534 (8)
C116	0.8278 (6)	0.3645 (3)	0.3927 (3)	0.0606 (18)	0.534 (8)
H11C	0.780617	0.378742	0.385081	0.091*	0.534 (8)
H11D	0.813794	0.340653	0.400098	0.091*	0.534 (8)
H11E	0.862623	0.375027	0.417238	0.091*	0.534 (8)
C117	0.8259 (5)	0.3801 (3)	0.3199 (3)	0.0722 (18)	0.534 (8)
H11F	0.779502	0.391143	0.326979	0.108*	0.534 (8)
H11G	0.858921	0.39809	0.31069	0.108*	0.534 (8)
H11H	0.810202	0.363017	0.296792	0.108*	0.534 (8)
O31	0.9556 (12)	0.3418 (6)	0.3231 (5)	0.0433 (7)	0.466 (8)
N39	0.8607 (4)	0.3519 (2)	0.3611 (3)	0.0480 (10)	0.466 (8)
C315	0.9319 (2)	0.34556 (10)	0.35705 (14)	0.0446 (6)	0.466 (8)
H315	0.969595	0.343623	0.382808	0.054*	0.466 (8)
C316	0.8439 (7)	0.3579 (3)	0.4037 (3)	0.0519 (18)	0.466 (8)
H31A	0.788158	0.362276	0.401268	0.078*	0.466 (8)
H31B	0.859007	0.337195	0.421619	0.078*	0.466 (8)
H31C	0.873301	0.378381	0.416711	0.078*	0.466 (8)
C317	0.8009 (5)	0.3480 (3)	0.3232 (3)	0.0632 (18)	0.466 (8)
H31D	0.750177	0.353412	0.330159	0.095*	0.466 (8)
H31E	0.811115	0.364144	0.30095	0.095*	0.466 (8)
H31F	0.8008	0.323779	0.312727	0.095*	0.466 (8)
O12	1.23406 (12)	0.14839 (7)	0.42283 (8)	0.0359 (5)
N20	1.35871 (15)	0.14594 (8)	0.41472 (9)	0.0321 (6)
C118	1.28472 (16)	0.15476 (8)	0.40248 (10)	0.0260 (6)
H118	1.269974	0.166874	0.376045	0.031*
C119	1.41648 (18)	0.15377 (10)	0.38916 (12)	0.0371 (8)
H11I	1.467307	0.145078	0.403866	0.056*
H11J	1.402013	0.142293	0.361165	0.056*
H11K	1.419183	0.17923	0.385157	0.056*
C120	1.3851 (2)	0.12719 (14)	0.45488 (15)	0.0606 (13)
H12A	1.441089	0.122838	0.458825	0.091*
H12B	1.37435	0.141381	0.47876	0.091*
H12C	1.357496	0.104733	0.454057	0.091*
O16	1.0063 (6)	0.6371 (3)	0.5165 (3)	0.105 (3)	0.590 (6)
N23	0.9612 (6)	0.6294 (3)	0.4425 (3)	0.105 (2)	0.590 (6)
C248	0.9997 (7)	0.6448 (4)	0.4787 (3)	0.105 (3)	0.590 (6)
H248	1.026559	0.665661	0.473799	0.126*	0.590 (6)
C249	0.9520 (9)	0.6383 (4)	0.3995 (4)	0.132 (4)	0.590 (6)
H24C	0.91976	0.620598	0.382021	0.198*	0.590 (6)
H24D	0.926575	0.661307	0.39474	0.198*	0.590 (6)
H24E	1.002981	0.639384	0.391337	0.198*	0.590 (6)
C250	0.9276 (10)	0.5953 (4)	0.4523 (5)	0.145 (4)	0.590 (6)
H25A	0.900021	0.584583	0.425645	0.218*	0.590 (6)
H25B	0.969349	0.579671	0.466128	0.218*	0.590 (6)
H25C	0.891154	0.599279	0.471569	0.218*	0.590 (6)
O13	1.0005 (9)	0.6160 (4)	0.5014 (4)	0.117 (4)	0.410 (6)
N24	1.0051 (10)	0.6457 (4)	0.4389 (4)	0.098 (3)	0.410 (6)
C251	1.0103 (13)	0.6180 (4)	0.4653 (5)	0.113 (3)	0.410 (6)
H251	1.024014	0.5965	0.453473	0.136*	0.410 (6)
C252	1.0133 (13)	0.6409 (5)	0.3958 (5)	0.120 (5)	0.410 (6)
H25D	1.008015	0.663623	0.380987	0.18*	0.410 (6)
H25E	1.064713	0.631002	0.395253	0.18*	0.410 (6)
H25F	0.972998	0.62483	0.381321	0.18*	0.410 (6)
C253	0.9828 (10)	0.6793 (3)	0.4496 (5)	0.093 (4)	0.410 (6)
H25G	0.983096	0.695282	0.425512	0.14*	0.410 (6)
H25H	0.930318	0.678312	0.455931	0.14*	0.410 (6)
H25I	1.019256	0.687832	0.474881	0.14*	0.410 (6)
O14	0.9363 (2)	0.25025 (11)	0.56411 (11)	0.0772 (11)
C124	1.0424 (4)	0.2258 (2)	0.5384 (2)	0.114 (3)
H12J	1.062268	0.20425	0.52758	0.171*
H12K	1.038058	0.244212	0.516483	0.171*
H12L	1.078177	0.233528	0.564343	0.171*
C125	0.9664 (4)	0.21910 (18)	0.5483 (2)	0.105 (2)
H12M	0.930337	0.211002	0.522184	0.127*
H12N	0.970524	0.2003	0.570125	0.127*
C126	0.8610 (4)	0.24553 (18)	0.5735 (2)	0.101 (2)
H12O	0.863338	0.228455	0.597186	0.121*
H12P	0.825107	0.236252	0.547999	0.121*
C127	0.8322 (4)	0.28039 (17)	0.5862 (2)	0.092 (2)
H12Q	0.78027	0.277496	0.592745	0.138*
H12R	0.867854	0.289312	0.611536	0.138*
H12S	0.829742	0.297084	0.562504	0.138*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
C1	0.0173 (12)	0.0156 (12)	0.0247 (14)	0.0003 (10)	0.0035 (11)	−0.0012 (11)
C2	0.0132 (12)	0.0169 (13)	0.0250 (14)	0.0036 (10)	0.0026 (10)	0.0006 (11)
C3	0.0135 (12)	0.0167 (12)	0.0195 (13)	0.0027 (9)	0.0021 (10)	−0.0023 (10)
C4	0.0151 (12)	0.0169 (12)	0.0175 (13)	0.0004 (10)	0.0018 (10)	−0.0042 (10)
C5	0.0144 (12)	0.0177 (13)	0.0197 (13)	0.0040 (10)	0.0003 (10)	−0.0034 (10)
C6	0.0142 (12)	0.0167 (12)	0.0212 (14)	0.0025 (10)	0.0019 (10)	−0.0029 (10)
C7	0.0151 (12)	0.0113 (12)	0.0305 (15)	0.0001 (9)	0.0019 (11)	−0.0024 (11)
C8	0.0225 (14)	0.0254 (15)	0.0295 (16)	−0.0009 (11)	0.0085 (12)	−0.0050 (12)
C9	0.0199 (14)	0.0289 (16)	0.054 (2)	0.0002 (12)	0.0166 (14)	−0.0022 (15)
C10	0.0118 (13)	0.0339 (17)	0.055 (2)	−0.0021 (12)	−0.0002 (13)	−0.0086 (16)
C11	0.0212 (15)	0.0339 (17)	0.043 (2)	0.0008 (13)	−0.0041 (13)	−0.0092 (15)
C12	0.0168 (13)	0.0260 (15)	0.0320 (17)	0.0001 (11)	0.0030 (12)	−0.0066 (12)
C13	0.0114 (11)	0.0142 (12)	0.0254 (14)	0.0026 (9)	0.0020 (10)	0.0005 (10)
C14	0.0196 (13)	0.0218 (14)	0.0280 (16)	0.0052 (11)	0.0067 (11)	0.0009 (11)
C15	0.0198 (14)	0.0249 (15)	0.046 (2)	0.0040 (12)	0.0154 (13)	0.0034 (14)
C16	0.0128 (13)	0.0221 (15)	0.056 (2)	−0.0017 (11)	0.0039 (13)	−0.0008 (14)
C17	0.0213 (14)	0.0276 (16)	0.0372 (18)	0.0019 (12)	−0.0038 (13)	−0.0092 (13)
C18	0.0171 (13)	0.0227 (14)	0.0284 (16)	0.0052 (11)	0.0026 (11)	−0.0030 (12)
C19	0.0295 (16)	0.0224 (15)	0.0342 (18)	0.0078 (12)	−0.0012 (13)	−0.0024 (13)
C20	0.0301 (17)	0.0374 (19)	0.0350 (19)	0.0093 (14)	−0.0048 (14)	−0.0026 (15)
C21	0.0271 (16)	0.0406 (19)	0.0287 (17)	0.0001 (14)	−0.0025 (13)	−0.0096 (14)
C22	0.0268 (15)	0.0282 (15)	0.0241 (15)	0.0001 (12)	0.0040 (12)	−0.0091 (12)
C23	0.0211 (13)	0.0189 (13)	0.0206 (14)	0.0003 (10)	0.0066 (11)	−0.0018 (11)
C24	0.0252 (14)	0.0190 (13)	0.0193 (14)	0.0042 (11)	0.0030 (11)	−0.0038 (11)
C25	0.0276 (16)	0.0215 (15)	0.058 (2)	−0.0020 (12)	0.0133 (15)	−0.0106 (15)
C26	0.0224 (15)	0.0354 (18)	0.053 (2)	−0.0043 (13)	0.0122 (15)	−0.0130 (16)
C27	0.0179 (14)	0.0381 (18)	0.042 (2)	0.0070 (13)	0.0031 (13)	−0.0171 (15)
C28	0.0237 (14)	0.0272 (15)	0.0279 (16)	0.0074 (12)	0.0012 (12)	−0.0110 (12)
C29	0.0204 (13)	0.0222 (14)	0.0216 (14)	0.0051 (11)	−0.0009 (11)	−0.0067 (11)
C30	0.0255 (14)	0.0191 (13)	0.0228 (15)	0.0067 (11)	0.0010 (11)	−0.0021 (11)
C31	0.0325 (17)	0.0375 (18)	0.0285 (17)	0.0068 (14)	0.0008 (13)	−0.0072 (14)
C32	0.052 (2)	0.050 (2)	0.0277 (18)	0.0077 (18)	0.0087 (16)	−0.0119 (16)
C33	0.065 (3)	0.066 (3)	0.0258 (19)	0.006 (2)	0.0216 (18)	−0.0026 (18)
C34	0.045 (2)	0.044 (2)	0.0293 (18)	0.0072 (16)	0.0169 (15)	0.0049 (15)
C35	0.0211 (14)	0.0306 (16)	0.0233 (15)	0.0082 (12)	0.0050 (11)	−0.0006 (12)
C36	0.0239 (14)	0.0219 (14)	0.0243 (15)	0.0016 (11)	0.0063 (11)	0.0032 (11)
C37	0.0220 (14)	0.0211 (14)	0.0303 (16)	−0.0020 (11)	0.0034 (12)	−0.0039 (12)
C38	0.0201 (14)	0.0304 (16)	0.0354 (17)	−0.0050 (12)	0.0062 (12)	−0.0081 (13)
C39	0.0129 (13)	0.0392 (18)	0.0381 (18)	0.0035 (12)	0.0057 (12)	−0.0038 (14)
C40	0.0228 (15)	0.0262 (15)	0.0394 (19)	0.0092 (12)	0.0073 (13)	0.0025 (13)
C41	0.0214 (14)	0.0234 (14)	0.0238 (15)	0.0039 (11)	0.0049 (11)	0.0014 (11)
C42	0.0241 (15)	0.0282 (16)	0.0387 (18)	0.0125 (12)	0.0132 (13)	0.0118 (13)
C43	0.0234 (15)	0.0357 (18)	0.0323 (17)	0.0023 (13)	0.0024 (13)	−0.0059 (14)
C44	0.0181 (15)	0.068 (3)	0.0312 (18)	0.0012 (15)	0.0044 (13)	−0.0055 (17)
C45	0.0272 (17)	0.074 (3)	0.0326 (19)	−0.0185 (17)	0.0091 (14)	−0.0265 (19)
C46	0.0307 (17)	0.045 (2)	0.041 (2)	−0.0113 (15)	0.0126 (15)	−0.0237 (16)
C47	0.0219 (14)	0.0259 (15)	0.0296 (16)	−0.0079 (11)	0.0115 (12)	−0.0095 (12)
C48	0.0274 (15)	0.0171 (14)	0.046 (2)	−0.0015 (12)	0.0163 (14)	−0.0065 (13)
C49	0.0217 (15)	0.068 (3)	0.0220 (16)	0.0070 (16)	0.0037 (12)	−0.0010 (16)
C50	0.0326 (19)	0.092 (3)	0.0251 (18)	0.020 (2)	0.0082 (15)	0.001 (2)
C51	0.049 (2)	0.095 (4)	0.032 (2)	0.033 (2)	0.0188 (18)	0.027 (2)
C52	0.043 (2)	0.063 (3)	0.051 (2)	0.0203 (19)	0.0257 (19)	0.030 (2)
C53	0.0188 (14)	0.049 (2)	0.0363 (18)	0.0132 (14)	0.0131 (13)	0.0164 (16)
C54	0.0291 (16)	0.0295 (17)	0.050 (2)	0.0046 (13)	0.0198 (15)	0.0154 (15)
C61	0.0154 (12)	0.0140 (12)	0.0229 (14)	0.0008 (9)	0.0073 (10)	0.0020 (10)
C62	0.0132 (11)	0.0162 (12)	0.0206 (14)	0.0015 (9)	0.0052 (10)	0.0019 (10)
C63	0.0156 (12)	0.0170 (12)	0.0174 (13)	0.0010 (10)	0.0041 (10)	0.0015 (10)
C64	0.0139 (12)	0.0144 (12)	0.0212 (14)	−0.0005 (9)	0.0030 (10)	0.0012 (10)
C65	0.0155 (12)	0.0154 (12)	0.0191 (13)	−0.0001 (9)	0.0034 (10)	0.0003 (10)
C67	0.0153 (12)	0.0211 (13)	0.0175 (13)	−0.0035 (10)	0.0035 (10)	0.0033 (10)
C68	0.0225 (14)	0.0244 (15)	0.0299 (16)	0.0010 (11)	0.0015 (12)	0.0018 (12)
C69	0.0247 (15)	0.0378 (18)	0.0301 (17)	−0.0027 (13)	−0.0053 (13)	0.0032 (14)
C70	0.0294 (16)	0.0431 (19)	0.0239 (16)	−0.0088 (14)	0.0020 (13)	−0.0063 (14)
C71	0.0239 (15)	0.0373 (18)	0.0297 (17)	−0.0028 (13)	0.0068 (12)	−0.0106 (14)
C72	0.0175 (13)	0.0263 (15)	0.0272 (15)	0.0011 (11)	0.0054 (11)	−0.0013 (12)
C73	0.033 (3)	0.019 (3)	0.022 (3)	−0.011 (3)	0.011 (3)	−0.002 (3)
C74	0.036 (3)	0.028 (4)	0.032 (3)	−0.006 (3)	−0.002 (3)	0.000 (3)
C75	0.047 (4)	0.030 (4)	0.043 (3)	−0.007 (3)	−0.009 (3)	−0.002 (3)
C76	0.050 (4)	0.027 (4)	0.038 (3)	−0.008 (3)	−0.005 (3)	−0.003 (3)
C77	0.047 (4)	0.032 (3)	0.033 (3)	−0.002 (3)	−0.002 (3)	−0.007 (3)
C78	0.039 (4)	0.028 (3)	0.025 (3)	−0.009 (3)	0.004 (3)	−0.003 (3)
C66	0.0160 (12)	0.0166 (12)	0.0217 (14)	−0.0032 (10)	0.0044 (10)	0.0013 (10)
C273	0.031 (3)	0.023 (3)	0.023 (3)	−0.012 (3)	0.001 (3)	0.004 (3)
C274	0.034 (3)	0.027 (4)	0.031 (3)	−0.013 (3)	0.001 (3)	−0.005 (3)
C275	0.042 (4)	0.038 (4)	0.038 (3)	−0.006 (3)	−0.005 (3)	−0.008 (3)
C276	0.049 (5)	0.040 (4)	0.039 (3)	−0.012 (3)	−0.004 (3)	−0.014 (3)
C277	0.053 (5)	0.036 (4)	0.038 (3)	−0.007 (3)	0.005 (3)	−0.011 (3)
C278	0.048 (4)	0.030 (3)	0.026 (3)	−0.010 (3)	0.006 (3)	−0.006 (3)
C79	0.0386 (19)	0.0363 (19)	0.048 (2)	−0.0100 (15)	0.0013 (16)	0.0150 (17)
C80	0.0323 (18)	0.039 (2)	0.052 (2)	−0.0085 (15)	−0.0009 (16)	0.0088 (17)
C81	0.0356 (18)	0.0360 (18)	0.0338 (18)	−0.0009 (15)	−0.0043 (14)	0.0066 (15)
C82	0.0416 (19)	0.0281 (17)	0.0317 (18)	0.0004 (14)	0.0026 (15)	0.0087 (14)
C83	0.0253 (14)	0.0189 (14)	0.0306 (16)	0.0035 (11)	0.0053 (12)	0.0086 (12)
C84	0.0309 (16)	0.0262 (16)	0.0335 (18)	0.0030 (13)	0.0068 (13)	0.0099 (13)
C85	0.0336 (18)	0.0278 (17)	0.050 (2)	0.0105 (14)	0.0152 (16)	0.0114 (15)
C86	0.0304 (17)	0.042 (2)	0.041 (2)	0.0184 (15)	0.0098 (15)	0.0090 (16)
C87	0.0186 (14)	0.045 (2)	0.0347 (18)	0.0042 (13)	0.0042 (13)	−0.0049 (15)
C88	0.0244 (15)	0.0351 (18)	0.0368 (18)	−0.0051 (13)	0.0066 (13)	0.0020 (14)
C89	0.0245 (15)	0.0249 (15)	0.0314 (17)	−0.0003 (12)	0.0058 (12)	0.0034 (12)
C90	0.0319 (16)	0.0226 (15)	0.0356 (18)	−0.0025 (12)	0.0099 (14)	0.0055 (13)
C91	0.054 (2)	0.0246 (16)	0.038 (2)	0.0059 (15)	0.0190 (17)	0.0056 (14)
C92	0.089 (3)	0.037 (2)	0.039 (2)	0.014 (2)	0.028 (2)	−0.0012 (17)
C93	0.085 (3)	0.038 (2)	0.049 (3)	0.020 (2)	0.020 (2)	−0.0072 (19)
C94	0.076 (3)	0.0258 (18)	0.050 (2)	0.0181 (18)	0.017 (2)	0.0002 (16)
C95	0.0424 (19)	0.0214 (15)	0.0396 (19)	0.0046 (13)	0.0151 (15)	0.0036 (13)
C96	0.0351 (17)	0.0246 (16)	0.0401 (19)	0.0085 (13)	0.0109 (15)	0.0061 (14)
C97	0.0277 (15)	0.0244 (15)	0.0298 (16)	−0.0019 (12)	0.0069 (13)	0.0002 (12)
C98	0.0304 (17)	0.0376 (19)	0.0362 (19)	−0.0055 (14)	0.0077 (14)	−0.0115 (15)
C99	0.065 (3)	0.033 (2)	0.058 (3)	−0.0116 (18)	0.026 (2)	−0.0230 (18)
C100	0.068 (3)	0.0170 (16)	0.061 (3)	−0.0112 (16)	0.026 (2)	−0.0079 (16)
C101	0.0235 (14)	0.0188 (14)	0.0363 (18)	−0.0011 (11)	0.0025 (12)	−0.0001 (12)
C102	0.0315 (16)	0.0158 (13)	0.0381 (18)	−0.0032 (12)	0.0072 (14)	0.0058 (12)
C103	0.0230 (14)	0.0263 (15)	0.0301 (17)	0.0036 (12)	−0.0024 (12)	−0.0007 (13)
C104	0.0216 (15)	0.040 (2)	0.048 (2)	0.0086 (14)	−0.0010 (14)	−0.0016 (16)
C105	0.0172 (15)	0.051 (2)	0.063 (3)	0.0040 (15)	0.0121 (15)	−0.0014 (19)
C106	0.0285 (16)	0.0386 (19)	0.044 (2)	−0.0039 (14)	0.0151 (15)	0.0037 (16)
C107	0.0208 (14)	0.0216 (14)	0.0290 (16)	−0.0021 (11)	0.0044 (12)	0.0011 (12)
C108	0.0240 (14)	0.0258 (15)	0.0214 (14)	−0.0027 (11)	0.0046 (11)	0.0086 (12)
C109	0.0355 (18)	0.0389 (19)	0.0214 (16)	−0.0111 (14)	−0.0012 (13)	0.0035 (13)
C110	0.041 (2)	0.058 (2)	0.0232 (17)	−0.0207 (18)	−0.0055 (14)	0.0056 (16)
C111	0.0300 (18)	0.081 (3)	0.0255 (18)	−0.0158 (19)	−0.0045 (14)	0.0159 (19)
C112	0.0261 (16)	0.057 (2)	0.0280 (17)	0.0032 (15)	0.0002 (13)	0.0190 (16)
C113	0.0166 (13)	0.0393 (17)	0.0227 (15)	0.0009 (12)	0.0036 (11)	0.0104 (13)
C114	0.0269 (15)	0.0255 (15)	0.0325 (17)	0.0081 (12)	0.0033 (13)	0.0121 (13)
B1	0.0194 (16)	0.0340 (19)	0.037 (2)	0.0010 (15)	0.0097 (15)	0.0042 (16)
C128	0.0214 (17)	0.050 (2)	0.035 (2)	−0.0017 (17)	0.0071 (15)	0.0011 (18)
C129	0.044 (2)	0.042 (2)	0.035 (2)	−0.010 (2)	0.0172 (19)	−0.0028 (19)
C130	0.050 (3)	0.057 (3)	0.037 (3)	−0.023 (2)	0.011 (2)	−0.002 (2)
C131	0.040 (2)	0.082 (3)	0.033 (2)	−0.019 (2)	0.0171 (19)	−0.012 (2)
C132	0.033 (2)	0.082 (4)	0.039 (3)	0.008 (2)	0.009 (2)	−0.012 (3)
C133	0.026 (2)	0.063 (3)	0.034 (3)	0.005 (2)	0.005 (2)	0.003 (2)
C134	0.022 (2)	0.043 (2)	0.034 (2)	0.0035 (18)	0.0148 (19)	0.0042 (19)
C135	0.027 (2)	0.042 (3)	0.052 (3)	0.002 (3)	0.012 (2)	0.014 (2)
C136	0.025 (2)	0.043 (2)	0.051 (3)	0.0031 (19)	0.012 (3)	0.010 (2)
C137	0.034 (3)	0.048 (3)	0.049 (3)	0.010 (2)	0.015 (2)	0.010 (3)
C138	0.045 (3)	0.057 (4)	0.043 (3)	0.015 (3)	0.006 (2)	0.001 (3)
C139	0.035 (2)	0.053 (3)	0.038 (3)	0.011 (2)	0.007 (2)	0.002 (2)
C140	0.0185 (18)	0.027 (2)	0.036 (2)	0.0020 (15)	0.0082 (16)	−0.0029 (17)
C141	0.023 (2)	0.035 (3)	0.039 (2)	−0.0027 (19)	0.0079 (17)	−0.006 (2)
C142	0.024 (2)	0.033 (3)	0.048 (3)	−0.0036 (18)	0.0155 (19)	−0.006 (2)
C143	0.022 (2)	0.028 (2)	0.055 (3)	0.0000 (19)	0.006 (2)	−0.005 (2)
C144	0.031 (2)	0.031 (2)	0.047 (3)	0.000 (2)	−0.002 (2)	0.0004 (19)
C145	0.027 (2)	0.024 (2)	0.044 (2)	0.0002 (18)	0.005 (2)	0.0003 (17)
C146	0.025 (2)	0.040 (2)	0.040 (2)	−0.0052 (18)	0.0107 (19)	0.0080 (18)
C147	0.030 (2)	0.035 (2)	0.034 (2)	−0.0028 (17)	0.0051 (17)	0.0089 (18)
C148	0.048 (3)	0.037 (2)	0.036 (2)	0.000 (2)	0.012 (2)	0.0076 (19)
C149	0.062 (3)	0.055 (3)	0.037 (3)	−0.015 (2)	0.019 (2)	−0.003 (2)
C150	0.062 (3)	0.065 (3)	0.043 (3)	−0.030 (3)	0.019 (2)	−0.011 (2)
C151	0.044 (3)	0.059 (3)	0.039 (2)	−0.017 (2)	0.019 (2)	−0.008 (2)
B2	0.0228 (15)	0.0197 (15)	0.0162 (15)	0.0044 (12)	0.0023 (12)	0.0042 (12)
C152	0.0303 (15)	0.0204 (14)	0.0185 (14)	0.0085 (11)	0.0061 (11)	0.0070 (11)
C153	0.0319 (16)	0.0236 (15)	0.0319 (17)	0.0096 (12)	0.0122 (13)	0.0134 (13)
C154	0.0442 (19)	0.0284 (17)	0.040 (2)	0.0179 (15)	0.0233 (16)	0.0174 (15)
C155	0.061 (2)	0.0319 (18)	0.0314 (18)	0.0258 (17)	0.0254 (17)	0.0122 (15)
C156	0.055 (2)	0.0257 (16)	0.0201 (16)	0.0114 (15)	0.0035 (14)	0.0042 (12)
C157	0.0337 (16)	0.0221 (14)	0.0226 (15)	0.0103 (12)	0.0051 (12)	0.0031 (12)
C158	0.0212 (13)	0.0191 (13)	0.0260 (15)	0.0054 (11)	0.0046 (11)	0.0037 (11)
C159	0.0291 (15)	0.0190 (14)	0.0225 (15)	0.0018 (11)	0.0039 (12)	0.0025 (11)
C160	0.0357 (17)	0.0240 (15)	0.0292 (17)	0.0008 (13)	−0.0032 (13)	0.0001 (13)
C161	0.0308 (17)	0.0278 (17)	0.047 (2)	−0.0043 (13)	−0.0013 (15)	−0.0012 (15)
C162	0.0343 (18)	0.0268 (16)	0.047 (2)	−0.0051 (14)	0.0088 (15)	0.0088 (15)
C163	0.0301 (16)	0.0266 (16)	0.0300 (17)	0.0011 (13)	0.0043 (13)	0.0048 (13)
C164	0.0221 (13)	0.0174 (13)	0.0231 (14)	0.0021 (10)	0.0032 (11)	0.0023 (11)
C165	0.0299 (15)	0.0242 (15)	0.0206 (15)	0.0070 (12)	−0.0018 (12)	−0.0018 (12)
C166	0.0387 (18)	0.0299 (17)	0.0245 (16)	0.0089 (14)	−0.0049 (13)	0.0028 (13)
C167	0.0263 (16)	0.0233 (15)	0.044 (2)	0.0089 (12)	0.0037 (14)	0.0097 (14)
C168	0.0396 (19)	0.0326 (18)	0.042 (2)	0.0172 (15)	0.0178 (16)	0.0073 (15)
C169	0.0370 (18)	0.0311 (17)	0.0295 (17)	0.0129 (14)	0.0113 (14)	0.0048 (13)
C170	0.0244 (14)	0.0152 (12)	0.0186 (14)	0.0026 (10)	0.0035 (11)	−0.0026 (10)
C171	0.0295 (15)	0.0186 (13)	0.0192 (14)	0.0015 (11)	0.0026 (11)	−0.0021 (11)
C172	0.0428 (18)	0.0178 (14)	0.0205 (15)	0.0046 (12)	0.0040 (13)	0.0000 (11)
C173	0.0463 (19)	0.0195 (14)	0.0251 (16)	−0.0063 (13)	0.0150 (14)	−0.0045 (12)
C174	0.0275 (15)	0.0235 (15)	0.0321 (17)	−0.0031 (12)	0.0088 (13)	−0.0064 (13)
C175	0.0278 (15)	0.0205 (14)	0.0240 (15)	0.0023 (11)	0.0044 (12)	−0.0018 (11)
B3	0.0389 (19)	0.0191 (15)	0.0161 (16)	−0.0014 (14)	0.0015 (13)	−0.0008 (12)
C176	0.0312 (15)	0.0166 (13)	0.0198 (14)	0.0027 (11)	−0.0016 (12)	0.0005 (11)
C177	0.0276 (16)	0.0247 (15)	0.0347 (18)	−0.0053 (12)	0.0012 (13)	−0.0030 (13)
C178	0.0396 (19)	0.0302 (17)	0.042 (2)	−0.0074 (14)	0.0206 (16)	−0.0131 (15)
C179	0.0415 (19)	0.0355 (18)	0.0240 (16)	−0.0056 (15)	0.0058 (14)	−0.0083 (14)
C180	0.0299 (16)	0.0350 (18)	0.0258 (16)	−0.0012 (13)	−0.0028 (13)	−0.0047 (13)
C181	0.0280 (15)	0.0305 (16)	0.0231 (15)	0.0080 (12)	−0.0002 (12)	−0.0038 (12)
C182	0.064 (2)	0.040 (2)	0.0145 (15)	−0.0273 (18)	−0.0059 (15)	−0.0024 (14)
C183	0.106 (4)	0.048 (2)	0.030 (2)	−0.048 (3)	−0.033 (2)	0.0137 (18)
C184	0.154 (6)	0.089 (4)	0.035 (3)	−0.091 (5)	−0.046 (3)	0.027 (3)
C185	0.160 (7)	0.159 (8)	0.032 (3)	−0.137 (7)	−0.018 (4)	0.011 (4)
C186	0.115 (5)	0.148 (6)	0.050 (3)	−0.088 (5)	0.034 (3)	−0.030 (4)
C187	0.073 (3)	0.087 (4)	0.035 (2)	−0.042 (3)	0.024 (2)	−0.021 (2)
C188	0.0352 (16)	0.0263 (15)	0.0191 (14)	0.0022 (13)	0.0110 (12)	−0.0011 (12)
C189	0.040 (2)	0.0346 (19)	0.044 (2)	0.0097 (15)	0.0061 (16)	−0.0071 (16)
C190	0.047 (2)	0.039 (2)	0.059 (3)	0.0238 (18)	0.0096 (19)	0.0024 (19)
C191	0.060 (2)	0.0278 (18)	0.053 (2)	0.0156 (17)	0.027 (2)	−0.0020 (16)
C192	0.050 (2)	0.0257 (17)	0.047 (2)	0.0023 (15)	0.0206 (18)	−0.0030 (15)
C193	0.046 (2)	0.0235 (15)	0.0260 (16)	0.0029 (13)	0.0110 (14)	−0.0001 (12)
C194	0.0433 (18)	0.0114 (12)	0.0231 (15)	0.0019 (12)	−0.0057 (13)	−0.0034 (11)
C195	0.047 (2)	0.0142 (14)	0.0293 (17)	−0.0023 (13)	−0.0063 (14)	0.0027 (12)
C196	0.044 (2)	0.0235 (16)	0.0361 (19)	−0.0071 (14)	−0.0016 (15)	0.0012 (14)
C197	0.046 (2)	0.0308 (18)	0.037 (2)	−0.0026 (15)	−0.0131 (16)	0.0008 (15)
C198	0.054 (2)	0.0280 (17)	0.0255 (17)	−0.0011 (15)	−0.0127 (15)	0.0019 (13)
C199	0.051 (2)	0.0192 (14)	0.0212 (15)	0.0000 (14)	−0.0034 (14)	0.0003 (12)
B4	0.035 (2)	0.041 (2)	0.0231 (18)	0.0057 (16)	0.0095 (15)	−0.0009 (15)
C200	0.0428 (19)	0.0374 (19)	0.0278 (17)	0.0005 (15)	0.0146 (15)	0.0006 (14)
C201	0.0405 (19)	0.048 (2)	0.0273 (18)	0.0020 (16)	0.0107 (15)	0.0055 (15)
C202	0.052 (2)	0.053 (2)	0.0302 (19)	−0.0081 (19)	0.0053 (17)	0.0043 (17)
C203	0.072 (3)	0.056 (3)	0.032 (2)	−0.004 (2)	0.015 (2)	−0.0068 (18)
C204	0.070 (3)	0.067 (3)	0.044 (2)	0.008 (2)	0.030 (2)	−0.011 (2)
C205	0.045 (2)	0.061 (3)	0.034 (2)	0.0056 (19)	0.0160 (17)	−0.0032 (18)
C206	0.075 (3)	0.046 (2)	0.0238 (18)	−0.001 (2)	0.0079 (18)	−0.0084 (16)
C207	0.180 (7)	0.044 (3)	0.046 (3)	0.025 (3)	0.043 (4)	0.006 (2)
C208	0.355 (17)	0.060 (4)	0.064 (4)	0.050 (7)	0.099 (8)	0.008 (3)
C209	0.302 (15)	0.055 (4)	0.049 (4)	−0.049 (7)	0.024 (6)	−0.015 (3)
C210	0.216 (10)	0.099 (6)	0.085 (5)	−0.098 (6)	−0.038 (5)	0.022 (4)
C211	0.103 (5)	0.072 (4)	0.078 (4)	−0.046 (3)	−0.018 (3)	0.014 (3)
C212	0.0285 (16)	0.046 (2)	0.0286 (17)	0.0025 (14)	0.0136 (13)	0.0025 (15)
C213	0.039 (2)	0.059 (2)	0.034 (2)	0.0058 (18)	0.0078 (16)	−0.0006 (18)
C214	0.042 (2)	0.081 (3)	0.034 (2)	0.004 (2)	0.0024 (17)	0.002 (2)
C215	0.0312 (19)	0.082 (3)	0.051 (3)	0.016 (2)	0.0127 (18)	0.023 (2)
C216	0.042 (2)	0.062 (3)	0.051 (3)	0.0160 (19)	0.0167 (19)	0.016 (2)
C217	0.0373 (19)	0.050 (2)	0.039 (2)	0.0071 (17)	0.0148 (16)	0.0020 (17)
C218	0.0310 (18)	0.073 (3)	0.0207 (16)	0.0258 (18)	0.0044 (13)	0.0124 (17)
C219	0.046 (2)	0.101 (4)	0.0251 (19)	0.039 (2)	0.0062 (16)	0.002 (2)
C220	0.054 (3)	0.159 (6)	0.027 (2)	0.060 (4)	0.009 (2)	0.001 (3)
C221	0.041 (3)	0.173 (7)	0.040 (3)	0.043 (3)	0.011 (2)	0.034 (3)
C222	0.037 (2)	0.101 (4)	0.044 (2)	0.022 (2)	0.0067 (18)	0.036 (3)
C223	0.0344 (19)	0.073 (3)	0.036 (2)	0.0180 (19)	0.0080 (16)	0.0197 (19)
B5	0.0194 (16)	0.0340 (19)	0.037 (2)	0.0010 (15)	0.0097 (15)	0.0042 (16)
C224	0.022 (4)	0.042 (4)	0.041 (4)	−0.005 (4)	0.010 (3)	0.005 (4)
C225	0.034 (4)	0.044 (5)	0.043 (5)	−0.015 (4)	0.004 (4)	0.009 (4)
C226	0.045 (6)	0.042 (6)	0.060 (7)	−0.022 (5)	−0.003 (6)	0.022 (6)
C227	0.035 (6)	0.037 (6)	0.073 (7)	−0.011 (5)	0.005 (6)	0.013 (6)
C228	0.038 (4)	0.042 (4)	0.047 (4)	0.000 (4)	0.012 (4)	0.004 (4)
C229	0.027 (4)	0.035 (4)	0.035 (4)	−0.002 (4)	0.017 (4)	0.004 (4)
C230	0.023 (4)	0.026 (4)	0.040 (4)	0.003 (4)	0.005 (4)	−0.004 (4)
C231	0.021 (4)	0.022 (4)	0.041 (4)	0.001 (4)	0.005 (4)	0.003 (4)
C232	0.021 (4)	0.026 (4)	0.042 (4)	0.001 (4)	0.003 (4)	−0.002 (4)
C233	0.024 (4)	0.026 (4)	0.043 (4)	0.001 (4)	0.009 (4)	−0.001 (4)
C234	0.023 (4)	0.026 (5)	0.039 (4)	0.000 (4)	0.010 (4)	0.000 (4)
C235	0.025 (4)	0.026 (5)	0.036 (4)	0.002 (4)	0.010 (4)	0.000 (4)
C236	0.025 (4)	0.044 (4)	0.046 (4)	0.005 (4)	0.011 (4)	0.009 (4)
C237	0.036 (4)	0.048 (4)	0.043 (5)	0.013 (4)	0.011 (4)	0.009 (5)
C238	0.040 (4)	0.050 (5)	0.044 (5)	0.011 (5)	0.012 (4)	0.009 (5)
C239	0.032 (4)	0.048 (5)	0.043 (4)	0.009 (5)	0.013 (4)	0.012 (5)
C240	0.025 (4)	0.045 (4)	0.045 (5)	0.005 (4)	0.014 (4)	0.016 (4)
C241	0.025 (4)	0.043 (5)	0.046 (5)	0.002 (4)	0.011 (4)	0.010 (4)
C242	0.028 (4)	0.053 (4)	0.039 (4)	0.003 (4)	0.012 (4)	0.007 (4)
C243	0.041 (6)	0.054 (7)	0.052 (6)	0.005 (6)	0.019 (5)	−0.001 (6)
C244	0.045 (6)	0.065 (7)	0.054 (7)	0.010 (6)	0.022 (6)	−0.010 (6)
C245	0.040 (5)	0.071 (6)	0.049 (6)	0.013 (5)	0.012 (5)	−0.008 (5)
C246	0.030 (4)	0.074 (5)	0.043 (5)	0.006 (4)	0.010 (4)	−0.008 (4)
C247	0.027 (4)	0.069 (4)	0.036 (4)	0.004 (4)	0.011 (4)	−0.003 (4)
Mn1	0.0191 (2)	0.01286 (19)	0.0286 (2)	0.00262 (15)	0.00270 (17)	−0.00306 (17)
Mn2	0.01493 (18)	0.01458 (19)	0.0198 (2)	0.00251 (15)	0.00184 (15)	−0.00296 (16)
Mn3	0.0233 (2)	0.01498 (19)	0.0272 (2)	0.00092 (16)	0.00607 (17)	0.00650 (17)
Mn4	0.01772 (19)	0.01381 (18)	0.0190 (2)	−0.00192 (15)	0.00178 (15)	0.00322 (16)
N1	0.0212 (12)	0.0190 (11)	0.0250 (13)	0.0008 (9)	0.0025 (10)	−0.0018 (10)
N2	0.0232 (12)	0.0199 (12)	0.0359 (15)	−0.0005 (10)	0.0062 (11)	−0.0075 (11)
N3	0.0239 (12)	0.0281 (13)	0.0215 (13)	0.0054 (10)	−0.0012 (10)	−0.0042 (10)
N4	0.0185 (11)	0.0167 (11)	0.0193 (12)	0.0050 (9)	0.0027 (9)	−0.0017 (9)
N5	0.0182 (11)	0.0209 (12)	0.0180 (11)	0.0048 (9)	0.0028 (9)	−0.0033 (9)
N6	0.0200 (11)	0.0225 (12)	0.0254 (13)	−0.0015 (9)	0.0049 (10)	−0.0051 (10)
N7	0.0184 (12)	0.0448 (16)	0.0234 (13)	0.0091 (11)	0.0052 (10)	0.0057 (12)
N8	0.0240 (12)	0.0193 (12)	0.0336 (14)	0.0031 (10)	0.0143 (11)	0.0046 (10)
N11	0.0301 (14)	0.0248 (13)	0.0399 (16)	−0.0027 (11)	−0.0007 (12)	0.0134 (12)
N12	0.0233 (12)	0.0186 (12)	0.0243 (13)	0.0020 (9)	0.0042 (10)	0.0031 (10)
N13	0.0318 (14)	0.0193 (12)	0.0295 (14)	−0.0009 (10)	0.0114 (11)	0.0034 (10)
N14	0.0215 (12)	0.0188 (12)	0.0275 (13)	0.0023 (9)	0.0057 (10)	0.0072 (10)
N15	0.0207 (11)	0.0172 (11)	0.0260 (13)	0.0000 (9)	0.0039 (10)	0.0028 (9)
N16	0.0191 (11)	0.0194 (11)	0.0233 (12)	0.0005 (9)	0.0018 (9)	−0.0008 (10)
N17	0.0231 (12)	0.0287 (13)	0.0193 (12)	−0.0041 (10)	0.0000 (9)	0.0042 (10)
N18	0.0210 (12)	0.0167 (11)	0.0264 (13)	−0.0011 (9)	0.0027 (10)	0.0059 (9)
O1	0.0175 (9)	0.0143 (9)	0.0386 (12)	0.0005 (7)	0.0000 (8)	−0.0068 (8)
O2	0.0164 (9)	0.0164 (10)	0.0468 (14)	0.0049 (8)	0.0032 (9)	−0.0056 (9)
O3	0.0143 (9)	0.0185 (9)	0.0285 (11)	0.0013 (7)	0.0009 (8)	−0.0075 (8)
O4	0.0147 (9)	0.0207 (10)	0.0352 (12)	0.0050 (7)	−0.0018 (8)	−0.0097 (9)
O7	0.0295 (11)	0.0134 (9)	0.0263 (11)	−0.0023 (8)	0.0067 (9)	0.0009 (8)
O8	0.0242 (10)	0.0160 (9)	0.0236 (10)	0.0006 (8)	0.0052 (8)	0.0062 (8)
O9	0.0265 (10)	0.0133 (9)	0.0230 (10)	−0.0030 (8)	0.0029 (8)	0.0007 (8)
O10	0.0286 (11)	0.0176 (9)	0.0183 (10)	−0.0037 (8)	0.0007 (8)	0.0040 (8)
O5	0.0434 (15)	0.0476 (15)	0.0402 (15)	−0.0023 (12)	0.0134 (12)	0.0046 (12)
N9	0.052 (2)	0.0412 (18)	0.0389 (18)	0.0045 (15)	0.0134 (15)	0.0043 (14)
C58	0.055 (2)	0.055 (3)	0.037 (2)	0.005 (2)	0.0084 (18)	−0.0026 (19)
C59	0.061 (3)	0.060 (3)	0.046 (2)	−0.005 (2)	0.016 (2)	−0.004 (2)
C60	0.056 (3)	0.052 (2)	0.049 (2)	0.009 (2)	0.012 (2)	0.005 (2)
O6	0.0284 (11)	0.0365 (12)	0.0370 (12)	0.0008 (9)	0.0039 (9)	0.0139 (10)
N10	0.0606 (17)	0.0520 (16)	0.0296 (14)	−0.0079 (14)	0.0048 (13)	0.0126 (13)
C55	0.0512 (16)	0.0402 (15)	0.0357 (15)	−0.0001 (14)	0.0148 (13)	0.0073 (13)
C56	0.119 (4)	0.096 (4)	0.038 (2)	−0.041 (3)	−0.005 (3)	0.016 (2)
C57	0.047 (2)	0.068 (3)	0.050 (2)	0.0137 (19)	0.0172 (18)	0.029 (2)
O11	0.0317 (13)	0.0413 (17)	0.0603 (13)	−0.0012 (11)	0.0173 (11)	−0.0069 (12)
N19	0.0356 (16)	0.054 (2)	0.0657 (19)	0.0057 (16)	0.0192 (15)	−0.0041 (18)
C115	0.0327 (11)	0.0443 (14)	0.0614 (13)	0.0003 (10)	0.0202 (10)	−0.0009 (12)
C116	0.043 (3)	0.068 (4)	0.075 (4)	0.011 (3)	0.022 (3)	0.000 (3)
C117	0.056 (3)	0.081 (4)	0.078 (3)	0.020 (3)	0.008 (3)	−0.012 (3)
O31	0.0317 (13)	0.0413 (17)	0.0603 (13)	−0.0012 (11)	0.0173 (11)	−0.0069 (12)
N39	0.0350 (16)	0.051 (2)	0.0621 (19)	0.0041 (17)	0.0200 (16)	−0.0010 (18)
C315	0.0327 (11)	0.0443 (14)	0.0614 (13)	0.0003 (10)	0.0202 (10)	−0.0009 (12)
C316	0.042 (3)	0.055 (4)	0.065 (4)	0.008 (3)	0.025 (3)	0.005 (3)
C317	0.046 (3)	0.077 (4)	0.068 (3)	0.010 (3)	0.015 (3)	0.000 (3)
O12	0.0174 (10)	0.0549 (15)	0.0368 (13)	−0.0042 (10)	0.0092 (9)	−0.0042 (11)
N20	0.0215 (12)	0.0411 (16)	0.0355 (15)	0.0002 (11)	0.0100 (11)	0.0043 (12)
C118	0.0209 (14)	0.0265 (15)	0.0294 (16)	−0.0040 (12)	0.0023 (12)	−0.0037 (12)
C119	0.0234 (16)	0.047 (2)	0.045 (2)	−0.0024 (14)	0.0167 (14)	−0.0048 (16)
C120	0.038 (2)	0.087 (3)	0.059 (3)	0.008 (2)	0.012 (2)	0.027 (3)
O16	0.113 (6)	0.107 (6)	0.096 (6)	0.011 (5)	0.025 (5)	−0.010 (5)
N23	0.105 (5)	0.120 (6)	0.099 (5)	0.020 (5)	0.041 (5)	−0.026 (5)
C248	0.111 (6)	0.116 (6)	0.095 (5)	0.011 (5)	0.036 (5)	−0.017 (5)
C249	0.125 (9)	0.139 (9)	0.132 (9)	0.051 (8)	0.026 (8)	−0.016 (8)
C250	0.164 (10)	0.148 (9)	0.136 (9)	−0.001 (8)	0.059 (8)	−0.044 (8)
O13	0.135 (7)	0.145 (8)	0.083 (7)	0.014 (7)	0.051 (6)	0.021 (6)
N24	0.115 (6)	0.107 (6)	0.080 (5)	0.021 (5)	0.044 (5)	0.005 (5)
C251	0.127 (6)	0.120 (6)	0.099 (6)	0.018 (6)	0.039 (6)	−0.007 (6)
C252	0.143 (10)	0.130 (10)	0.100 (9)	0.021 (10)	0.058 (9)	−0.004 (8)
C253	0.108 (9)	0.084 (8)	0.095 (8)	−0.024 (7)	0.035 (7)	−0.009 (7)
O14	0.071 (2)	0.104 (3)	0.054 (2)	0.039 (2)	0.0076 (17)	−0.0034 (19)
C124	0.089 (5)	0.149 (7)	0.102 (5)	0.075 (5)	0.014 (4)	−0.018 (5)
C125	0.111 (5)	0.104 (5)	0.100 (5)	0.063 (4)	0.019 (4)	−0.001 (4)
C126	0.102 (5)	0.091 (5)	0.122 (6)	0.035 (4)	0.053 (4)	0.033 (4)
C127	0.094 (4)	0.101 (5)	0.096 (5)	0.027 (4)	0.054 (4)	0.008 (4)

Geometric parameters (Å, º)

C1—O1	1.254 (3)	C154—C155	1.380 (5)
C1—C6	1.404 (4)	C154—H154	0.95
C1—C2	1.540 (4)	C155—C156	1.384 (5)
C2—O2	1.262 (3)	C155—H155	0.95
C2—C3	1.395 (4)	C156—C157	1.398 (4)
C3—C4	1.403 (3)	C156—H156	0.95
C3—C13	1.481 (3)	C157—H157	0.95
C4—O3	1.256 (3)	C158—C159	1.390 (4)
C4—C5	1.540 (4)	C158—C163	1.410 (4)
C5—O4	1.257 (3)	C159—C160	1.388 (4)
C5—C6	1.394 (4)	C159—H159	0.95
C6—C7	1.484 (4)	C160—C161	1.375 (5)
C7—C8	1.389 (4)	C160—H160	0.95
C7—C12	1.396 (4)	C161—C162	1.378 (5)
C8—C9	1.401 (4)	C161—H161	0.95
C8—H8	0.95	C162—C163	1.385 (4)
C9—C10	1.370 (5)	C162—H162	0.95
C9—H9	0.95	C163—H163	0.95
C10—C11	1.376 (5)	C164—C165	1.389 (4)
C10—H10	0.95	C164—C169	1.405 (4)
C11—C12	1.393 (4)	C165—C166	1.403 (4)
C11—H11	0.95	C165—H165	0.95
C12—H12	0.95	C166—C167	1.373 (4)
C13—C18	1.392 (4)	C166—H166	0.95
C13—C14	1.394 (4)	C167—C168	1.380 (5)
C14—C15	1.386 (4)	C167—H167	0.95
C14—H14	0.95	C168—C169	1.391 (4)
C15—C16	1.385 (5)	C168—H168	0.95
C15—H15	0.95	C169—H169	0.95
C16—C17	1.378 (5)	C170—C175	1.399 (4)
C16—H16	0.95	C170—C171	1.407 (4)
C17—C18	1.390 (4)	C171—C172	1.390 (4)
C17—H17	0.95	C171—H171	0.95
C18—H18	0.95	C172—C173	1.384 (4)
C19—N1	1.343 (4)	C172—H172	0.95
C19—C20	1.385 (5)	C173—C174	1.382 (4)
C19—H19	0.95	C173—H173	0.95
C20—C21	1.382 (5)	C174—C175	1.398 (4)
C20—H20	0.95	C174—H174	0.95
C21—C22	1.380 (4)	C175—H175	0.95
C21—H21	0.95	B3—C182	1.642 (5)
C22—C23	1.384 (4)	B3—C194	1.643 (5)
C22—H22	0.95	B3—C188	1.651 (4)
C23—N1	1.343 (4)	B3—C176	1.653 (4)
C23—C24	1.510 (4)	C176—C177	1.394 (4)
C24—N4	1.465 (3)	C176—C181	1.410 (4)
C24—H24A	0.99	C177—C178	1.396 (4)
C24—H24B	0.99	C177—H177	0.95
C25—N2	1.343 (4)	C178—C179	1.384 (5)
C25—C26	1.379 (4)	C178—H178	0.95
C25—H25	0.95	C179—C180	1.383 (5)
C26—C27	1.373 (5)	C179—H179	0.95
C26—H26	0.95	C180—C181	1.387 (4)
C27—C28	1.370 (5)	C180—H180	0.95
C27—H27	0.95	C181—H181	0.95
C28—C29	1.391 (4)	C182—C183	1.387 (5)
C28—H28	0.95	C182—C187	1.398 (6)
C29—N2	1.331 (4)	C183—C184	1.412 (7)
C29—C30	1.498 (4)	C183—H183	0.95
C30—N4	1.474 (3)	C184—C185	1.361 (9)
C30—H30A	0.99	C184—H184	0.95
C30—H30B	0.99	C185—C186	1.362 (9)
C31—N3	1.345 (4)	C185—H185	0.95
C31—C32	1.362 (5)	C186—C187	1.388 (6)
C31—H31	0.95	C186—H186	0.95
C32—C33	1.364 (6)	C187—H187	0.95
C32—H32	0.95	C188—C193	1.394 (4)
C33—C34	1.396 (5)	C188—C189	1.402 (5)
C33—H33	0.95	C189—C190	1.391 (5)
C34—C35	1.382 (4)	C189—H189	0.95
C34—H34	0.95	C190—C191	1.372 (5)
C35—N3	1.335 (4)	C190—H190	0.95
C35—C36	1.507 (4)	C191—C192	1.359 (5)
C36—N4	1.472 (4)	C191—H191	0.95
C36—H36A	0.99	C192—C193	1.391 (4)
C36—H36B	0.99	C192—H192	0.95
C37—N5	1.339 (4)	C193—H193	0.95
C37—C38	1.379 (4)	C194—C195	1.399 (5)
C37—H37	0.95	C194—C199	1.402 (4)
C38—C39	1.385 (5)	C195—C196	1.381 (5)
C38—H38	0.95	C195—H195	0.95
C39—C40	1.378 (4)	C196—C197	1.386 (5)
C39—H39	0.95	C196—H196	0.95
C40—C41	1.387 (4)	C197—C198	1.381 (5)
C40—H40	0.95	C197—H197	0.95
C41—N5	1.341 (4)	C198—C199	1.382 (5)
C41—C42	1.503 (4)	C198—H198	0.95
C42—N8	1.468 (4)	C199—H199	0.95
C42—H42A	0.99	B4—C206	1.615 (5)
C42—H42B	0.99	B4—C200	1.635 (5)
C43—N6	1.341 (4)	B4—C218	1.654 (5)
C43—C44	1.385 (5)	B4—C212	1.659 (5)
C43—H43	0.95	C200—C205	1.388 (5)
C44—C45	1.385 (6)	C200—C201	1.402 (5)
C44—H44	0.95	C201—C202	1.385 (5)
C45—C46	1.369 (6)	C201—H201	0.95
C45—H45	0.95	C202—C203	1.381 (6)
C46—C47	1.384 (4)	C202—H202	0.95
C46—H46	0.95	C203—C204	1.360 (6)
C47—N6	1.347 (4)	C203—H203	0.95
C47—C48	1.504 (4)	C204—C205	1.393 (5)
C48—N8	1.455 (4)	C204—H204	0.95
C48—H48A	0.99	C205—H205	0.95
C48—H48B	0.99	C206—C207	1.372 (6)
C49—N7	1.348 (4)	C206—C211	1.406 (7)
C49—C50	1.375 (5)	C207—C208	1.397 (8)
C49—H49	0.95	C207—H207	0.95
C50—C51	1.365 (7)	C208—C209	1.362 (10)
C50—H50	0.95	C208—H208	0.95
C51—C52	1.382 (7)	C209—C210	1.380 (10)
C51—H51	0.95	C209—H209	0.95
C52—C53	1.403 (5)	C210—C211	1.382 (7)
C52—H52	0.95	C210—H210	0.95
C53—N7	1.330 (5)	C211—H211	0.95
C53—C54	1.501 (5)	C212—C217	1.388 (5)
C54—N8	1.469 (4)	C212—C213	1.388 (5)
C54—H54A	0.99	C213—C214	1.401 (5)
C54—H54B	0.99	C213—H213	0.95
C61—O7	1.263 (3)	C214—C215	1.382 (6)
C61—C66	1.401 (4)	C214—H214	0.95
C61—C62	1.536 (4)	C215—C216	1.373 (6)
C62—O8	1.253 (3)	C215—H215	0.95
C62—C63	1.411 (4)	C216—C217	1.392 (5)
C63—C64	1.407 (4)	C216—H216	0.95
C63—C67	1.486 (4)	C217—H217	0.95
C64—O9	1.263 (3)	C218—C223	1.385 (6)
C64—C65	1.529 (4)	C218—C219	1.406 (5)
C65—O10	1.254 (3)	C219—C220	1.392 (6)
C65—C66	1.406 (4)	C219—H219	0.95
C67—C72	1.392 (4)	C220—C221	1.358 (8)
C67—C68	1.394 (4)	C220—H220	0.95
C68—C69	1.387 (4)	C221—C222	1.364 (7)
C68—H68	0.95	C221—H221	0.95
C69—C70	1.379 (5)	C222—C223	1.403 (5)
C69—H69	0.95	C222—H222	0.95
C70—C71	1.382 (5)	C223—H223	0.95
C70—H70	0.95	B5—C230	1.634 (11)
C71—C72	1.393 (4)	B5—C242	1.647 (11)
C71—H71	0.95	B5—C224	1.652 (12)
C72—H72	0.95	B5—C236	1.657 (12)
C73—C74	1.39	C224—C229	1.380 (12)
C73—C78	1.39	C224—C225	1.399 (12)
C73—C66	1.496 (6)	C225—C226	1.381 (13)
C74—C75	1.39	C225—H225	0.95
C74—H74	0.95	C226—C227	1.377 (13)
C75—C76	1.39	C226—H226	0.95
C75—H75	0.95	C227—C228	1.385 (13)
C76—C77	1.39	C227—H227	0.95
C76—H76	0.95	C228—C229	1.391 (13)
C77—C78	1.39	C228—H228	0.95
C77—H77	0.95	C229—H229	0.95
C78—H78	0.95	C230—C235	1.392 (13)
C66—C273	1.504 (6)	C230—C231	1.405 (13)
C273—C274	1.39	C231—C232	1.391 (12)
C273—C278	1.39	C231—H231	0.95
C274—C275	1.39	C232—C233	1.361 (13)
C274—H274	0.95	C232—H232	0.95
C275—C276	1.39	C233—C234	1.375 (14)
C275—H275	0.95	C233—H233	0.95
C276—C277	1.39	C234—C235	1.386 (13)
C276—H276	0.95	C234—H234	0.95
C277—C278	1.39	C235—H235	0.95
C277—H277	0.95	C236—C241	1.385 (13)
C278—H278	0.95	C236—C237	1.399 (13)
C79—N11	1.339 (4)	C237—C238	1.397 (13)
C79—C80	1.382 (5)	C237—H237	0.95
C79—H79	0.95	C238—C239	1.376 (14)
C80—C81	1.382 (5)	C238—H238	0.95
C80—H80	0.95	C239—C240	1.378 (14)
C81—C82	1.363 (5)	C239—H239	0.95
C81—H81	0.95	C240—C241	1.390 (14)
C82—C83	1.382 (5)	C240—H240	0.95
C82—H82	0.95	C241—H241	0.95
C83—N11	1.329 (4)	C242—C247	1.398 (13)
C83—C84	1.516 (4)	C242—C243	1.418 (13)
C84—N14	1.460 (4)	C243—C244	1.387 (13)
C84—H84A	0.99	C243—H243	0.95
C84—H84B	0.99	C244—C245	1.369 (13)
C85—N12	1.329 (4)	C244—H244	0.95
C85—C86	1.380 (5)	C245—C246	1.363 (14)
C85—H85	0.95	C245—H245	0.95
C86—C87	1.381 (5)	C246—C247	1.420 (13)
C86—H86	0.95	C246—H246	0.95
C87—C88	1.375 (5)	C247—H247	0.95
C87—H87	0.95	Mn1—O5	2.166 (3)
C88—C89	1.391 (4)	Mn1—O1	2.2006 (19)
C88—H88	0.95	Mn1—O2	2.221 (2)
C89—N12	1.335 (4)	Mn1—N2	2.308 (2)
C89—C90	1.509 (4)	Mn1—N3	2.316 (3)
C90—N14	1.463 (4)	Mn1—N1	2.367 (2)
C90—H90A	0.99	Mn1—N4	2.389 (2)
C90—H90B	0.99	Mn2—O4	2.192 (2)
C91—N13	1.334 (4)	Mn2—O3	2.2001 (19)
C91—C92	1.374 (5)	Mn2—N5	2.283 (2)
C91—H91	0.95	Mn2—O6	2.286 (2)
C92—C93	1.373 (6)	Mn2—N6	2.313 (2)
C92—H92	0.95	Mn2—N7	2.349 (3)
C93—C94	1.365 (6)	Mn2—N8	2.397 (2)
C93—H93	0.95	Mn3—O8	2.2165 (19)
C94—C95	1.381 (5)	Mn3—O7	2.231 (2)
C94—H94	0.95	Mn3—O11	2.254 (15)
C95—N13	1.347 (4)	Mn3—O31	2.293 (18)
C95—C96	1.510 (5)	Mn3—N12	2.303 (2)
C96—N14	1.475 (4)	Mn3—N11	2.312 (3)
C96—H96A	0.99	Mn3—N13	2.327 (3)
C96—H96B	0.99	Mn3—N14	2.420 (2)
C97—N15	1.348 (4)	Mn4—O10	2.199 (2)
C97—C98	1.368 (4)	Mn4—O12	2.242 (2)
C97—H97	0.95	Mn4—O9	2.242 (2)
C98—C99	1.376 (5)	Mn4—N16	2.300 (2)
C98—H98	0.95	Mn4—N15	2.301 (2)
C99—C100	1.378 (6)	Mn4—N17	2.367 (2)
C99—H99	0.95	Mn4—N18	2.422 (2)
C100—C101	1.381 (5)	O5—C58	1.178 (5)
C100—H100	0.95	N9—C58	1.331 (5)
C101—N15	1.333 (4)	N9—C60	1.400 (5)
C101—C102	1.504 (5)	N9—C59	1.423 (5)
C102—N18	1.471 (4)	C58—H58	0.95
C102—H10A	0.99	C59—H59A	0.98
C102—H10B	0.99	C59—H59B	0.98
C103—N16	1.336 (4)	C59—H59C	0.98
C103—C104	1.380 (4)	C60—H60A	0.98
C103—H103	0.95	C60—H60B	0.98
C104—C105	1.374 (5)	C60—H60C	0.98
C104—H104	0.95	O6—C55	1.217 (4)
C105—C106	1.387 (5)	N10—C55	1.318 (5)
C105—H105	0.95	N10—C57	1.444 (5)
C106—C107	1.382 (4)	N10—C56	1.456 (5)
C106—H106	0.95	C55—H55	0.95
C107—N16	1.348 (4)	C56—H56A	0.98
C107—C108	1.504 (4)	C56—H56B	0.98
C108—N18	1.466 (4)	C56—H56C	0.98
C108—H10C	0.99	C57—H57A	0.98
C108—H10D	0.99	C57—H57B	0.98
C109—N17	1.341 (4)	C57—H57C	0.98
C109—C110	1.379 (5)	O11—C115	1.232 (9)
C109—H109	0.95	N19—C115	1.309 (7)
C110—C111	1.369 (6)	N19—C117	1.396 (9)
C110—H110	0.95	N19—C116	1.465 (9)
C111—C112	1.375 (6)	C115—H115	0.95
C111—H111	0.95	C116—H11C	0.98
C112—C113	1.388 (4)	C116—H11D	0.98
C112—H112	0.95	C116—H11E	0.98
C113—N17	1.340 (4)	C117—H11F	0.98
C113—C114	1.508 (5)	C117—H11G	0.98
C114—N18	1.467 (4)	C117—H11H	0.98
C114—H11A	0.99	O31—C315	1.238 (11)
C114—H11B	0.99	N39—C315	1.303 (8)
B1—C128	1.641 (6)	N39—C317	1.443 (10)
B1—C146	1.649 (6)	N39—C316	1.460 (10)
B1—C134	1.655 (6)	C315—H315	0.95
B1—C140	1.660 (6)	C316—H31A	0.98
C128—C133	1.376 (7)	C316—H31B	0.98
C128—C129	1.411 (6)	C316—H31C	0.98
C129—C130	1.385 (6)	C317—H31D	0.98
C129—H129	0.95	C317—H31E	0.98
C130—C131	1.394 (7)	C317—H31F	0.98
C130—H130	0.95	O12—C118	1.221 (4)
C131—C132	1.357 (8)	N20—C118	1.323 (4)
C131—H131	0.95	N20—C119	1.449 (4)
C132—C133	1.407 (7)	N20—C120	1.458 (5)
C132—H132	0.95	C118—H118	0.95
C133—H133	0.95	C119—H11I	0.98
C134—C135	1.387 (7)	C119—H11J	0.98
C134—C139	1.392 (7)	C119—H11K	0.98
C135—C136	1.405 (7)	C120—H12A	0.98
C135—H135	0.95	C120—H12B	0.98
C136—C137	1.368 (8)	C120—H12C	0.98
C136—H136	0.95	O16—C248	1.222 (10)
C137—C138	1.385 (8)	N23—C248	1.350 (11)
C137—H137	0.95	N23—C249	1.389 (11)
C138—C139	1.403 (7)	N23—C250	1.481 (12)
C138—H138	0.95	C248—H248	0.95
C139—H139	0.95	C249—H24C	0.98
C140—C141	1.394 (6)	C249—H24D	0.98
C140—C145	1.396 (6)	C249—H24E	0.98
C141—C142	1.395 (6)	C250—H25A	0.98
C141—H141	0.95	C250—H25B	0.98
C142—C143	1.369 (7)	C250—H25C	0.98
C142—H142	0.95	O13—C251	1.198 (12)
C143—C144	1.376 (7)	N24—C251	1.340 (12)
C143—H143	0.95	N24—C253	1.399 (12)
C144—C145	1.397 (6)	N24—C252	1.421 (12)
C144—H144	0.95	C251—H251	0.95
C145—H145	0.95	C252—H25D	0.98
C146—C147	1.402 (6)	C252—H25E	0.98
C146—C151	1.405 (6)	C252—H25F	0.98
C147—C148	1.392 (6)	C253—H25G	0.98
C147—H147	0.95	C253—H25H	0.98
C148—C149	1.371 (7)	C253—H25I	0.98
C148—H148	0.95	O14—C126	1.421 (7)
C149—C150	1.381 (7)	O14—C125	1.429 (7)
C149—H149	0.95	C124—C125	1.452 (10)
C150—C151	1.400 (7)	C124—H12J	0.98
C150—H150	0.95	C124—H12K	0.98
C151—H151	0.95	C124—H12L	0.98
B2—C170	1.640 (4)	C125—H12M	0.99
B2—C152	1.644 (4)	C125—H12N	0.99
B2—C158	1.649 (4)	C126—C127	1.503 (8)
B2—C164	1.650 (4)	C126—H12O	0.99
C152—C157	1.395 (4)	C126—H12P	0.99
C152—C153	1.402 (4)	C127—H12Q	0.98
C153—C154	1.386 (4)	C127—H12R	0.98
C153—H153	0.95	C127—H12S	0.98
O1—C1—C6	124.1 (2)	C177—C176—C181	114.3 (3)
O1—C1—C2	115.6 (2)	C177—C176—B3	125.9 (3)
C6—C1—C2	120.3 (2)	C181—C176—B3	119.8 (3)
O2—C2—C3	124.0 (2)	C176—C177—C178	123.1 (3)
O2—C2—C1	115.1 (2)	C176—C177—H177	118.4
C3—C2—C1	120.9 (2)	C178—C177—H177	118.4
C2—C3—C4	118.7 (2)	C179—C178—C177	120.4 (3)
C2—C3—C13	121.1 (2)	C179—C178—H178	119.8
C4—C3—C13	120.1 (2)	C177—C178—H178	119.8
O3—C4—C3	124.1 (2)	C180—C179—C178	118.4 (3)
O3—C4—C5	115.3 (2)	C180—C179—H179	120.8
C3—C4—C5	120.5 (2)	C178—C179—H179	120.8
O4—C5—C6	124.1 (2)	C179—C180—C181	120.2 (3)
O4—C5—C4	115.1 (2)	C179—C180—H180	119.9
C6—C5—C4	120.8 (2)	C181—C180—H180	119.9
C5—C6—C1	118.9 (2)	C180—C181—C176	123.4 (3)
C5—C6—C7	120.6 (2)	C180—C181—H181	118.3
C1—C6—C7	120.6 (2)	C176—C181—H181	118.3
C8—C7—C12	118.7 (3)	C183—C182—C187	115.6 (4)
C8—C7—C6	120.6 (3)	C183—C182—B3	120.3 (4)
C12—C7—C6	120.8 (3)	C187—C182—B3	124.0 (3)
C7—C8—C9	119.9 (3)	C182—C183—C184	121.5 (6)
C7—C8—H8	120	C182—C183—H183	119.3
C9—C8—H8	120	C184—C183—H183	119.3
C10—C9—C8	120.8 (3)	C185—C184—C183	120.4 (6)
C10—C9—H9	119.6	C185—C184—H184	119.8
C8—C9—H9	119.6	C183—C184—H184	119.8
C9—C10—C11	119.7 (3)	C184—C185—C186	119.8 (6)
C9—C10—H10	120.1	C184—C185—H185	120.1
C11—C10—H10	120.1	C186—C185—H185	120.1
C10—C11—C12	120.3 (3)	C185—C186—C187	119.8 (7)
C10—C11—H11	119.9	C185—C186—H186	120.1
C12—C11—H11	119.9	C187—C186—H186	120.1
C11—C12—C7	120.6 (3)	C186—C187—C182	122.8 (6)
C11—C12—H12	119.7	C186—C187—H187	118.6
C7—C12—H12	119.7	C182—C187—H187	118.6
C18—C13—C14	118.1 (2)	C193—C188—C189	113.2 (3)
C18—C13—C3	120.6 (2)	C193—C188—B3	122.3 (3)
C14—C13—C3	121.3 (3)	C189—C188—B3	124.4 (3)
C15—C14—C13	120.6 (3)	C190—C189—C188	123.4 (3)
C15—C14—H14	119.7	C190—C189—H189	118.3
C13—C14—H14	119.7	C188—C189—H189	118.3
C16—C15—C14	120.6 (3)	C191—C190—C189	120.4 (4)
C16—C15—H15	119.7	C191—C190—H190	119.8
C14—C15—H15	119.7	C189—C190—H190	119.8
C17—C16—C15	119.5 (3)	C192—C191—C190	118.5 (3)
C17—C16—H16	120.3	C192—C191—H191	120.7
C15—C16—H16	120.3	C190—C191—H191	120.7
C16—C17—C18	120.0 (3)	C191—C192—C193	120.5 (3)
C16—C17—H17	120	C191—C192—H192	119.8
C18—C17—H17	120	C193—C192—H192	119.8
C17—C18—C13	121.2 (3)	C192—C193—C188	123.9 (3)
C17—C18—H18	119.4	C192—C193—H193	118
C13—C18—H18	119.4	C188—C193—H193	118
N1—C19—C20	123.0 (3)	C195—C194—C199	114.6 (3)
N1—C19—H19	118.5	C195—C194—B3	121.2 (3)
C20—C19—H19	118.5	C199—C194—B3	123.9 (3)
C21—C20—C19	118.5 (3)	C196—C195—C194	123.4 (3)
C21—C20—H20	120.8	C196—C195—H195	118.3
C19—C20—H20	120.8	C194—C195—H195	118.3
C22—C21—C20	119.2 (3)	C195—C196—C197	120.1 (3)
C22—C21—H21	120.4	C195—C196—H196	119.9
C20—C21—H21	120.4	C197—C196—H196	119.9
C21—C22—C23	118.8 (3)	C198—C197—C196	118.5 (3)
C21—C22—H22	120.6	C198—C197—H197	120.8
C23—C22—H22	120.6	C196—C197—H197	120.8
N1—C23—C22	122.8 (3)	C197—C198—C199	120.6 (3)
N1—C23—C24	115.9 (2)	C197—C198—H198	119.7
C22—C23—C24	121.4 (3)	C199—C198—H198	119.7
N4—C24—C23	111.1 (2)	C198—C199—C194	122.9 (3)
N4—C24—H24A	109.4	C198—C199—H199	118.6
C23—C24—H24A	109.4	C194—C199—H199	118.6
N4—C24—H24B	109.4	C206—B4—C200	104.3 (3)
C23—C24—H24B	109.4	C206—B4—C218	112.7 (3)
H24A—C24—H24B	108	C200—B4—C218	111.9 (3)
N2—C25—C26	123.1 (3)	C206—B4—C212	111.8 (3)
N2—C25—H25	118.5	C200—B4—C212	114.8 (3)
C26—C25—H25	118.5	C218—B4—C212	101.7 (2)
C27—C26—C25	118.1 (3)	C205—C200—C201	114.8 (3)
C27—C26—H26	121	C205—C200—B4	123.4 (3)
C25—C26—H26	121	C201—C200—B4	121.5 (3)
C28—C27—C26	119.8 (3)	C202—C201—C200	123.3 (3)
C28—C27—H27	120.1	C202—C201—H201	118.4
C26—C27—H27	120.1	C200—C201—H201	118.4
C27—C28—C29	118.8 (3)	C203—C202—C201	119.5 (4)
C27—C28—H28	120.6	C203—C202—H202	120.3
C29—C28—H28	120.6	C201—C202—H202	120.3
N2—C29—C28	122.0 (3)	C204—C203—C202	119.2 (4)
N2—C29—C30	116.8 (2)	C204—C203—H203	120.4
C28—C29—C30	121.0 (3)	C202—C203—H203	120.4
N4—C30—C29	111.8 (2)	C203—C204—C205	120.8 (4)
N4—C30—H30A	109.2	C203—C204—H204	119.6
C29—C30—H30A	109.2	C205—C204—H204	119.6
N4—C30—H30B	109.2	C200—C205—C204	122.4 (4)
C29—C30—H30B	109.2	C200—C205—H205	118.8
H30A—C30—H30B	107.9	C204—C205—H205	118.8
N3—C31—C32	123.4 (3)	C207—C206—C211	114.4 (5)
N3—C31—H31	118.3	C207—C206—B4	126.5 (4)
C32—C31—H31	118.3	C211—C206—B4	118.8 (4)
C31—C32—C33	118.1 (3)	C206—C207—C208	125.2 (7)
C31—C32—H32	121	C206—C207—H207	117.4
C33—C32—H32	121	C208—C207—H207	117.4
C32—C33—C34	120.0 (3)	C209—C208—C207	117.5 (8)
C32—C33—H33	120	C209—C208—H208	121.2
C34—C33—H33	120	C207—C208—H208	121.2
C35—C34—C33	118.3 (4)	C208—C209—C210	120.6 (7)
C35—C34—H34	120.8	C208—C209—H209	119.7
C33—C34—H34	120.8	C210—C209—H209	119.7
N3—C35—C34	121.5 (3)	C209—C210—C211	120.0 (8)
N3—C35—C36	116.7 (3)	C209—C210—H210	120
C34—C35—C36	121.8 (3)	C211—C210—H210	120
N4—C36—C35	110.7 (2)	C210—C211—C206	122.2 (7)
N4—C36—H36A	109.5	C210—C211—H211	118.9
C35—C36—H36A	109.5	C206—C211—H211	118.9
N4—C36—H36B	109.5	C217—C212—C213	115.6 (3)
C35—C36—H36B	109.5	C217—C212—B4	124.0 (3)
H36A—C36—H36B	108.1	C213—C212—B4	119.7 (3)
N5—C37—C38	122.9 (3)	C212—C213—C214	122.4 (4)
N5—C37—H37	118.5	C212—C213—H213	118.8
C38—C37—H37	118.5	C214—C213—H213	118.8
C37—C38—C39	118.9 (3)	C215—C214—C213	120.1 (4)
C37—C38—H38	120.6	C215—C214—H214	119.9
C39—C38—H38	120.6	C213—C214—H214	119.9
C40—C39—C38	118.7 (3)	C216—C215—C214	118.8 (4)
C40—C39—H39	120.7	C216—C215—H215	120.6
C38—C39—H39	120.7	C214—C215—H215	120.6
C39—C40—C41	119.2 (3)	C215—C216—C217	120.2 (4)
C39—C40—H40	120.4	C215—C216—H216	119.9
C41—C40—H40	120.4	C217—C216—H216	119.9
N5—C41—C40	122.3 (3)	C212—C217—C216	122.9 (4)
N5—C41—C42	115.7 (2)	C212—C217—H217	118.6
C40—C41—C42	121.9 (3)	C216—C217—H217	118.6
N8—C42—C41	111.1 (2)	C223—C218—C219	114.8 (4)
N8—C42—H42A	109.4	C223—C218—B4	123.2 (3)
C41—C42—H42A	109.4	C219—C218—B4	121.4 (4)
N8—C42—H42B	109.4	C220—C219—C218	122.4 (5)
C41—C42—H42B	109.4	C220—C219—H219	118.8
H42A—C42—H42B	108	C218—C219—H219	118.8
N6—C43—C44	122.9 (3)	C221—C220—C219	120.2 (5)
N6—C43—H43	118.6	C221—C220—H220	119.9
C44—C43—H43	118.6	C219—C220—H220	119.9
C43—C44—C45	118.7 (3)	C220—C221—C222	120.2 (5)
C43—C44—H44	120.7	C220—C221—H221	119.9
C45—C44—H44	120.7	C222—C221—H221	119.9
C46—C45—C44	119.0 (3)	C221—C222—C223	119.3 (5)
C46—C45—H45	120.5	C221—C222—H222	120.4
C44—C45—H45	120.5	C223—C222—H222	120.4
C45—C46—C47	119.2 (3)	C218—C223—C222	123.1 (4)
C45—C46—H46	120.4	C218—C223—H223	118.4
C47—C46—H46	120.4	C222—C223—H223	118.4
N6—C47—C46	122.5 (3)	C230—B5—C242	110.8 (9)
N6—C47—C48	115.8 (3)	C230—B5—C224	104.3 (9)
C46—C47—C48	121.6 (3)	C242—B5—C224	115.0 (9)
N8—C48—C47	111.5 (2)	C230—B5—C236	112.9 (10)
N8—C48—H48A	109.3	C242—B5—C236	104.9 (10)
C47—C48—H48A	109.3	C224—B5—C236	109.1 (9)
N8—C48—H48B	109.3	C229—C224—C225	113.9 (10)
C47—C48—H48B	109.3	C229—C224—B5	120.5 (9)
H48A—C48—H48B	108	C225—C224—B5	124.9 (10)
N7—C49—C50	123.0 (4)	C226—C225—C224	121.7 (12)
N7—C49—H49	118.5	C226—C225—H225	119.2
C50—C49—H49	118.5	C224—C225—H225	119.2
C51—C50—C49	118.7 (4)	C227—C226—C225	123.1 (12)
C51—C50—H50	120.6	C227—C226—H226	118.4
C49—C50—H50	120.6	C225—C226—H226	118.4
C50—C51—C52	119.5 (4)	C226—C227—C228	116.5 (12)
C50—C51—H51	120.3	C226—C227—H227	121.7
C52—C51—H51	120.3	C228—C227—H227	121.7
C51—C52—C53	118.8 (4)	C227—C228—C229	119.5 (12)
C51—C52—H52	120.6	C227—C228—H228	120.2
C53—C52—H52	120.6	C229—C228—H228	120.2
N7—C53—C52	121.6 (4)	C224—C229—C228	125.1 (11)
N7—C53—C54	117.0 (3)	C224—C229—H229	117.5
C52—C53—C54	121.4 (4)	C228—C229—H229	117.5
N8—C54—C53	110.9 (3)	C235—C230—C231	113.9 (10)
N8—C54—H54A	109.5	C235—C230—B5	125.2 (10)
C53—C54—H54A	109.5	C231—C230—B5	120.8 (10)
N8—C54—H54B	109.5	C232—C231—C230	121.5 (12)
C53—C54—H54B	109.5	C232—C231—H231	119.2
H54A—C54—H54B	108	C230—C231—H231	119.2
O7—C61—C66	124.5 (3)	C233—C232—C231	121.9 (12)
O7—C61—C62	114.9 (2)	C233—C232—H232	119.1
C66—C61—C62	120.6 (2)	C231—C232—H232	119.1
O8—C62—C63	123.6 (3)	C232—C233—C234	118.9 (12)
O8—C62—C61	115.3 (2)	C232—C233—H233	120.5
C63—C62—C61	121.1 (2)	C234—C233—H233	120.5
C64—C63—C62	117.9 (2)	C233—C234—C235	118.6 (13)
C64—C63—C67	120.8 (2)	C233—C234—H234	120.7
C62—C63—C67	121.2 (2)	C235—C234—H234	120.7
O9—C64—C63	124.6 (2)	C234—C235—C230	125.0 (13)
O9—C64—C65	114.7 (2)	C234—C235—H235	117.5
C63—C64—C65	120.7 (2)	C230—C235—H235	117.5
O10—C65—C66	123.8 (3)	C241—C236—C237	113.3 (13)
O10—C65—C64	114.9 (2)	C241—C236—B5	124.7 (13)
C66—C65—C64	121.3 (2)	C237—C236—B5	121.8 (12)
C72—C67—C68	118.0 (3)	C238—C237—C236	125.4 (15)
C72—C67—C63	121.0 (2)	C238—C237—H237	117.3
C68—C67—C63	121.0 (3)	C236—C237—H237	117.3
C69—C68—C67	121.0 (3)	C239—C238—C237	118.7 (16)
C69—C68—H68	119.5	C239—C238—H238	120.6
C67—C68—H68	119.5	C237—C238—H238	120.6
C70—C69—C68	120.2 (3)	C238—C239—C240	117.7 (15)
C70—C69—H69	119.9	C238—C239—H239	121.2
C68—C69—H69	119.9	C240—C239—H239	121.2
C69—C70—C71	119.8 (3)	C239—C240—C241	122.3 (17)
C69—C70—H70	120.1	C239—C240—H240	118.9
C71—C70—H70	120.1	C241—C240—H240	118.9
C70—C71—C72	119.9 (3)	C236—C241—C240	122.5 (17)
C70—C71—H71	120.1	C236—C241—H241	118.8
C72—C71—H71	120.1	C240—C241—H241	118.8
C67—C72—C71	121.0 (3)	C247—C242—C243	114.5 (11)
C67—C72—H72	119.5	C247—C242—B5	125.2 (11)
C71—C72—H72	119.5	C243—C242—B5	120.3 (9)
C74—C73—C78	120	C244—C243—C242	122.6 (12)
C74—C73—C66	118.3 (6)	C244—C243—H243	118.7
C78—C73—C66	121.7 (6)	C242—C243—H243	118.7
C73—C74—C75	120	C245—C244—C243	120.5 (13)
C73—C74—H74	120	C245—C244—H244	119.7
C75—C74—H74	120	C243—C244—H244	119.7
C76—C75—C74	120	C246—C245—C244	119.9 (13)
C76—C75—H75	120	C246—C245—H245	120
C74—C75—H75	120	C244—C245—H245	120
C75—C76—C77	120	C245—C246—C247	119.5 (14)
C75—C76—H76	120	C245—C246—H246	120.2
C77—C76—H76	120	C247—C246—H246	120.2
C78—C77—C76	120	C242—C247—C246	122.7 (14)
C78—C77—H77	120	C242—C247—H247	118.6
C76—C77—H77	120	C246—C247—H247	118.6
C77—C78—C73	120	O5—Mn1—O1	90.78 (9)
C77—C78—H78	120	O5—Mn1—O2	88.28 (10)
C73—C78—H78	120	O1—Mn1—O2	72.61 (7)
C61—C66—C65	118.1 (2)	O5—Mn1—N2	85.84 (10)
C61—C66—C73	123.7 (6)	O1—Mn1—N2	153.60 (8)
C65—C66—C73	118.0 (6)	O2—Mn1—N2	81.12 (8)
C61—C66—C273	120.2 (6)	O5—Mn1—N3	174.47 (10)
C65—C66—C273	121.6 (6)	O1—Mn1—N3	83.90 (8)
C274—C273—C278	120	O2—Mn1—N3	88.70 (9)
C274—C273—C66	119.4 (6)	N2—Mn1—N3	98.27 (9)
C278—C273—C66	120.6 (6)	O5—Mn1—N1	76.07 (9)
C275—C274—C273	120	O1—Mn1—N1	80.69 (8)
C275—C274—H274	120	O2—Mn1—N1	148.81 (8)
C273—C274—H274	120	N2—Mn1—N1	123.48 (9)
C274—C275—C276	120	N3—Mn1—N1	104.42 (9)
C274—C275—H275	120	O5—Mn1—N4	114.18 (9)
C276—C275—H275	120	O1—Mn1—N4	132.68 (8)
C277—C276—C275	120	O2—Mn1—N4	142.47 (8)
C277—C276—H276	120	N2—Mn1—N4	71.59 (8)
C275—C276—H276	120	N3—Mn1—N4	70.82 (8)
C278—C277—C276	120	N1—Mn1—N4	68.51 (8)
C278—C277—H277	120	O4—Mn2—O3	72.96 (7)
C276—C277—H277	120	O4—Mn2—N5	83.93 (8)
C277—C278—C273	120	O3—Mn2—N5	154.72 (8)
C277—C278—H278	120	O4—Mn2—O6	80.77 (9)
C273—C278—H278	120	O3—Mn2—O6	83.47 (8)
N11—C79—C80	123.3 (3)	N5—Mn2—O6	82.85 (8)
N11—C79—H79	118.3	O4—Mn2—N6	150.73 (8)
C80—C79—H79	118.3	O3—Mn2—N6	82.35 (8)
C79—C80—C81	118.0 (3)	N5—Mn2—N6	116.21 (8)
C79—C80—H80	121	O6—Mn2—N6	81.04 (9)
C81—C80—H80	121	O4—Mn2—N7	87.12 (9)
C82—C81—C80	118.9 (3)	O3—Mn2—N7	84.71 (8)
C82—C81—H81	120.6	N5—Mn2—N7	104.57 (8)
C80—C81—H81	120.6	O6—Mn2—N7	165.10 (10)
C81—C82—C83	119.8 (3)	N6—Mn2—N7	106.32 (9)
C81—C82—H82	120.1	O4—Mn2—N8	139.49 (8)
C83—C82—H82	120.1	O3—Mn2—N8	133.51 (8)
N11—C83—C82	122.3 (3)	N5—Mn2—N8	71.38 (8)
N11—C83—C84	116.0 (3)	O6—Mn2—N8	125.39 (9)
C82—C83—C84	121.6 (3)	N6—Mn2—N8	69.60 (9)
N14—C84—C83	111.9 (3)	N7—Mn2—N8	69.50 (9)
N14—C84—H84A	109.2	O8—Mn3—O7	71.65 (7)
C83—C84—H84A	109.2	O8—Mn3—O11	83.8 (5)
N14—C84—H84B	109.2	O7—Mn3—O11	85.8 (4)
C83—C84—H84B	109.2	O8—Mn3—O31	86.1 (6)
H84A—C84—H84B	107.9	O7—Mn3—O31	88.8 (4)
N12—C85—C86	123.0 (3)	O8—Mn3—N12	94.21 (8)
N12—C85—H85	118.5	O7—Mn3—N12	87.91 (8)
C86—C85—H85	118.5	O11—Mn3—N12	173.7 (4)
C85—C86—C87	118.8 (3)	O31—Mn3—N12	176.4 (4)
C85—C86—H86	120.6	O8—Mn3—N11	80.76 (8)
C87—C86—H86	120.6	O7—Mn3—N11	149.68 (8)
C88—C87—C86	118.4 (3)	O11—Mn3—N11	78.8 (4)
C88—C87—H87	120.8	O31—Mn3—N11	76.8 (4)
C86—C87—H87	120.8	N12—Mn3—N11	106.79 (10)
C87—C88—C89	119.6 (3)	O8—Mn3—N13	151.32 (8)
C87—C88—H88	120.2	O7—Mn3—N13	83.83 (8)
C89—C88—H88	120.2	O11—Mn3—N13	79.7 (5)
N12—C89—C88	121.6 (3)	O31—Mn3—N13	78.6 (6)
N12—C89—C90	117.0 (3)	N12—Mn3—N13	99.66 (9)
C88—C89—C90	121.3 (3)	N11—Mn3—N13	118.27 (10)
N14—C90—C89	110.4 (2)	O8—Mn3—N14	139.78 (8)
N14—C90—H90A	109.6	O7—Mn3—N14	140.06 (8)
C89—C90—H90A	109.6	O11—Mn3—N14	115.8 (4)
N14—C90—H90B	109.6	O31—Mn3—N14	112.4 (5)
C89—C90—H90B	109.6	N12—Mn3—N14	69.48 (8)
H90A—C90—H90B	108.1	N11—Mn3—N14	70.17 (9)
N13—C91—C92	123.1 (3)	N13—Mn3—N14	68.89 (9)
N13—C91—H91	118.5	O10—Mn4—O12	90.62 (9)
C92—C91—H91	118.5	O10—Mn4—O9	71.24 (7)
C93—C92—C91	118.6 (4)	O12—Mn4—O9	93.98 (8)
C93—C92—H92	120.7	O10—Mn4—N16	94.22 (8)
C91—C92—H92	120.7	O12—Mn4—N16	173.29 (9)
C94—C93—C92	119.4 (4)	O9—Mn4—N16	91.99 (8)
C94—C93—H93	120.3	O10—Mn4—N15	149.49 (8)
C92—C93—H93	120.3	O12—Mn4—N15	78.97 (9)
C93—C94—C95	118.9 (4)	O9—Mn4—N15	80.88 (8)
C93—C94—H94	120.5	N16—Mn4—N15	98.97 (8)
C95—C94—H94	120.5	O10—Mn4—N17	80.10 (8)
N13—C95—C94	122.3 (3)	O12—Mn4—N17	75.05 (9)
N13—C95—C96	116.4 (3)	O9—Mn4—N17	149.24 (8)
C94—C95—C96	121.3 (3)	N16—Mn4—N17	101.18 (9)
N14—C96—C95	110.1 (3)	N15—Mn4—N17	123.45 (9)
N14—C96—H96A	109.6	O10—Mn4—N18	139.68 (8)
C95—C96—H96A	109.6	O12—Mn4—N18	103.10 (9)
N14—C96—H96B	109.6	O9—Mn4—N18	143.05 (8)
C95—C96—H96B	109.6	N16—Mn4—N18	70.22 (8)
H96A—C96—H96B	108.1	N15—Mn4—N18	70.82 (8)
N15—C97—C98	123.8 (3)	N17—Mn4—N18	67.63 (8)
N15—C97—H97	118.1	C23—N1—C19	117.7 (3)
C98—C97—H97	118.1	C23—N1—Mn1	115.97 (18)
C97—C98—C99	117.6 (3)	C19—N1—Mn1	124.5 (2)
C97—C98—H98	121.2	C29—N2—C25	118.2 (3)
C99—C98—H98	121.2	C29—N2—Mn1	118.97 (19)
C98—C99—C100	119.8 (3)	C25—N2—Mn1	122.4 (2)
C98—C99—H99	120.1	C35—N3—C31	118.7 (3)
C100—C99—H99	120.1	C35—N3—Mn1	116.73 (19)
C99—C100—C101	119.0 (3)	C31—N3—Mn1	124.4 (2)
C99—C100—H100	120.5	C24—N4—C36	110.7 (2)
C101—C100—H100	120.5	C24—N4—C30	110.6 (2)
N15—C101—C100	122.1 (3)	C36—N4—C30	110.6 (2)
N15—C101—C102	116.4 (3)	C24—N4—Mn1	107.66 (16)
C100—C101—C102	121.4 (3)	C36—N4—Mn1	106.26 (16)
N18—C102—C101	111.6 (2)	C30—N4—Mn1	110.88 (17)
N18—C102—H10A	109.3	C37—N5—C41	118.0 (2)
C101—C102—H10A	109.3	C37—N5—Mn2	122.82 (19)
N18—C102—H10B	109.3	C41—N5—Mn2	119.00 (19)
C101—C102—H10B	109.3	C43—N6—C47	117.7 (3)
H10A—C102—H10B	108	C43—N6—Mn2	124.0 (2)
N16—C103—C104	123.2 (3)	C47—N6—Mn2	117.39 (19)
N16—C103—H103	118.4	C53—N7—C49	118.3 (3)
C104—C103—H103	118.4	C53—N7—Mn2	117.4 (2)
C105—C104—C103	118.5 (3)	C49—N7—Mn2	124.0 (2)
C105—C104—H104	120.7	C48—N8—C42	111.8 (2)
C103—C104—H104	120.7	C48—N8—C54	110.4 (3)
C104—C105—C106	119.1 (3)	C42—N8—C54	110.6 (2)
C104—C105—H105	120.5	C48—N8—Mn2	107.38 (18)
C106—C105—H105	120.5	C42—N8—Mn2	108.09 (18)
C107—C106—C105	119.2 (3)	C54—N8—Mn2	108.37 (18)
C107—C106—H106	120.4	C83—N11—C79	117.7 (3)
C105—C106—H106	120.4	C83—N11—Mn3	120.0 (2)
N16—C107—C106	121.7 (3)	C79—N11—Mn3	122.4 (2)
N16—C107—C108	116.6 (2)	C85—N12—C89	118.6 (3)
C106—C107—C108	121.6 (3)	C85—N12—Mn3	121.8 (2)
N18—C108—C107	109.9 (2)	C89—N12—Mn3	119.18 (19)
N18—C108—H10C	109.7	C91—N13—C95	117.6 (3)
C107—C108—H10C	109.7	C91—N13—Mn3	124.6 (2)
N18—C108—H10D	109.7	C95—N13—Mn3	115.5 (2)
C107—C108—H10D	109.7	C84—N14—C90	110.6 (2)
H10C—C108—H10D	108.2	C84—N14—C96	111.8 (2)
N17—C109—C110	122.6 (3)	C90—N14—C96	110.9 (2)
N17—C109—H109	118.7	C84—N14—Mn3	109.27 (18)
C110—C109—H109	118.7	C90—N14—Mn3	109.31 (17)
C111—C110—C109	119.4 (3)	C96—N14—Mn3	104.70 (18)
C111—C110—H110	120.3	C101—N15—C97	117.7 (3)
C109—C110—H110	120.3	C101—N15—Mn4	120.3 (2)
C110—C111—C112	118.5 (3)	C97—N15—Mn4	121.20 (19)
C110—C111—H111	120.7	C103—N16—C107	118.2 (3)
C112—C111—H111	120.7	C103—N16—Mn4	123.7 (2)
C111—C112—C113	119.6 (3)	C107—N16—Mn4	117.99 (18)
C111—C112—H112	120.2	C113—N17—C109	118.1 (3)
C113—C112—H112	120.2	C113—N17—Mn4	114.7 (2)
N17—C113—C112	121.8 (3)	C109—N17—Mn4	124.2 (2)
N17—C113—C114	116.5 (3)	C108—N18—C114	111.8 (2)
C112—C113—C114	121.7 (3)	C108—N18—C102	110.1 (2)
N18—C114—C113	110.6 (2)	C114—N18—C102	111.0 (2)
N18—C114—H11A	109.5	C108—N18—Mn4	106.99 (16)
C113—C114—H11A	109.5	C114—N18—Mn4	106.08 (17)
N18—C114—H11B	109.5	C102—N18—Mn4	110.66 (17)
C113—C114—H11B	109.5	C1—O1—Mn1	118.68 (17)
H11A—C114—H11B	108.1	C2—O2—Mn1	117.92 (17)
C128—B1—C146	109.7 (3)	C4—O3—Mn2	117.75 (16)
C128—B1—C134	112.1 (4)	C5—O4—Mn2	118.04 (17)
C146—B1—C134	107.6 (4)	C61—O7—Mn3	117.97 (18)
C128—B1—C140	107.7 (3)	C62—O8—Mn3	118.35 (18)
C146—B1—C140	111.3 (3)	C64—O9—Mn4	118.29 (17)
C134—B1—C140	108.5 (4)	C65—O10—Mn4	119.96 (17)
C133—C128—C129	116.4 (4)	C58—O5—Mn1	145.1 (3)
C133—C128—B1	122.9 (4)	C58—N9—C60	122.2 (4)
C129—C128—B1	120.3 (4)	C58—N9—C59	119.8 (4)
C130—C129—C128	122.9 (5)	C60—N9—C59	117.9 (3)
C130—C129—H129	118.5	O5—C58—N9	124.7 (4)
C128—C129—H129	118.5	O5—C58—H58	117.6
C129—C130—C131	118.5 (5)	N9—C58—H58	117.6
C129—C130—H130	120.7	N9—C59—H59A	109.5
C131—C130—H130	120.7	N9—C59—H59B	109.5
C132—C131—C130	119.9 (5)	H59A—C59—H59B	109.5
C132—C131—H131	120	N9—C59—H59C	109.5
C130—C131—H131	120	H59A—C59—H59C	109.5
C131—C132—C133	121.0 (6)	H59B—C59—H59C	109.5
C131—C132—H132	119.5	N9—C60—H60A	109.5
C133—C132—H132	119.5	N9—C60—H60B	109.5
C128—C133—C132	121.2 (6)	H60A—C60—H60B	109.5
C128—C133—H133	119.4	N9—C60—H60C	109.5
C132—C133—H133	119.4	H60A—C60—H60C	109.5
C135—C134—C139	114.3 (5)	H60B—C60—H60C	109.5
C135—C134—B1	122.0 (5)	C55—O6—Mn2	127.8 (2)
C139—C134—B1	123.7 (5)	C55—N10—C57	120.3 (3)
C134—C135—C136	124.4 (7)	C55—N10—C56	122.1 (4)
C134—C135—H135	117.8	C57—N10—C56	117.6 (4)
C136—C135—H135	117.8	O6—C55—N10	126.6 (4)
C137—C136—C135	118.8 (6)	O6—C55—H55	116.7
C137—C136—H136	120.6	N10—C55—H55	116.7
C135—C136—H136	120.6	N10—C56—H56A	109.5
C136—C137—C138	119.6 (6)	N10—C56—H56B	109.5
C136—C137—H137	120.2	H56A—C56—H56B	109.5
C138—C137—H137	120.2	N10—C56—H56C	109.5
C137—C138—C139	119.7 (6)	H56A—C56—H56C	109.5
C137—C138—H138	120.1	H56B—C56—H56C	109.5
C139—C138—H138	120.1	N10—C57—H57A	109.5
C134—C139—C138	123.0 (6)	N10—C57—H57B	109.5
C134—C139—H139	118.5	H57A—C57—H57B	109.5
C138—C139—H139	118.5	N10—C57—H57C	109.5
C141—C140—C145	114.3 (4)	H57A—C57—H57C	109.5
C141—C140—B1	122.1 (4)	H57B—C57—H57C	109.5
C145—C140—B1	123.6 (4)	C115—O11—Mn3	135.7 (14)
C140—C141—C142	123.3 (5)	C115—N19—C117	124.3 (7)
C140—C141—H141	118.3	C115—N19—C116	122.9 (7)
C142—C141—H141	118.3	C117—N19—C116	112.7 (7)
C143—C142—C141	120.5 (5)	O11—C115—N19	124.4 (9)
C143—C142—H142	119.8	O11—C115—H115	117.8
C141—C142—H142	119.8	N19—C115—H115	117.8
C142—C143—C144	118.5 (4)	N19—C116—H11C	109.5
C142—C143—H143	120.8	N19—C116—H11D	109.5
C144—C143—H143	120.8	H11C—C116—H11D	109.5
C143—C144—C145	120.4 (5)	N19—C116—H11E	109.5
C143—C144—H144	119.8	H11C—C116—H11E	109.5
C145—C144—H144	119.8	H11D—C116—H11E	109.5
C140—C145—C144	123.0 (4)	N19—C117—H11F	109.5
C140—C145—H145	118.5	N19—C117—H11G	109.5
C144—C145—H145	118.5	H11F—C117—H11G	109.5
C147—C146—C151	114.8 (4)	N19—C117—H11H	109.5
C147—C146—B1	124.2 (4)	H11F—C117—H11H	109.5
C151—C146—B1	120.7 (4)	H11G—C117—H11H	109.5
C148—C147—C146	123.1 (4)	C315—O31—Mn3	131.8 (15)
C148—C147—H147	118.4	C315—N39—C317	116.9 (7)
C146—C147—H147	118.4	C315—N39—C316	119.5 (8)
C149—C148—C147	120.3 (5)	C317—N39—C316	123.1 (8)
C149—C148—H148	119.9	O31—C315—N39	126.8 (11)
C147—C148—H148	119.9	O31—C315—H315	116.6
C148—C149—C150	119.1 (5)	N39—C315—H315	116.6
C148—C149—H149	120.5	N39—C316—H31A	109.5
C150—C149—H149	120.5	N39—C316—H31B	109.5
C149—C150—C151	120.3 (5)	H31A—C316—H31B	109.5
C149—C150—H150	119.8	N39—C316—H31C	109.5
C151—C150—H150	119.8	H31A—C316—H31C	109.5
C150—C151—C146	122.4 (5)	H31B—C316—H31C	109.5
C150—C151—H151	118.8	N39—C317—H31D	109.5
C146—C151—H151	118.8	N39—C317—H31E	109.5
C170—B2—C152	106.2 (2)	H31D—C317—H31E	109.5
C170—B2—C158	113.3 (2)	N39—C317—H31F	109.5
C152—B2—C158	111.1 (2)	H31D—C317—H31F	109.5
C170—B2—C164	110.4 (2)	H31E—C317—H31F	109.5
C152—B2—C164	111.7 (2)	C118—O12—Mn4	150.3 (2)
C158—B2—C164	104.3 (2)	C118—N20—C119	122.4 (3)
C157—C152—C153	115.1 (3)	C118—N20—C120	120.5 (3)
C157—C152—B2	120.6 (3)	C119—N20—C120	117.1 (3)
C153—C152—B2	124.4 (3)	O12—C118—N20	124.5 (3)
C154—C153—C152	123.1 (3)	O12—C118—H118	117.7
C154—C153—H153	118.5	N20—C118—H118	117.7
C152—C153—H153	118.5	N20—C119—H11I	109.5
C155—C154—C153	120.0 (3)	N20—C119—H11J	109.5
C155—C154—H154	120	H11I—C119—H11J	109.5
C153—C154—H154	120	N20—C119—H11K	109.5
C154—C155—C156	119.1 (3)	H11I—C119—H11K	109.5
C154—C155—H155	120.4	H11J—C119—H11K	109.5
C156—C155—H155	120.4	N20—C120—H12A	109.5
C155—C156—C157	119.9 (3)	N20—C120—H12B	109.5
C155—C156—H156	120.1	H12A—C120—H12B	109.5
C157—C156—H156	120.1	N20—C120—H12C	109.5
C152—C157—C156	122.7 (3)	H12A—C120—H12C	109.5
C152—C157—H157	118.6	H12B—C120—H12C	109.5
C156—C157—H157	118.6	C248—N23—C249	132.5 (13)
C159—C158—C163	114.8 (3)	C248—N23—C250	110.8 (11)
C159—C158—B2	126.4 (2)	C249—N23—C250	116.5 (11)
C163—C158—B2	118.8 (3)	O16—C248—N23	132.0 (13)
C160—C159—C158	123.2 (3)	O16—C248—H248	114
C160—C159—H159	118.4	N23—C248—H248	114
C158—C159—H159	118.4	N23—C249—H24C	109.5
C161—C160—C159	120.0 (3)	N23—C249—H24D	109.5
C161—C160—H160	120	H24C—C249—H24D	109.5
C159—C160—H160	120	N23—C249—H24E	109.5
C160—C161—C162	119.1 (3)	H24C—C249—H24E	109.5
C160—C161—H161	120.4	H24D—C249—H24E	109.5
C162—C161—H161	120.4	N23—C250—H25A	109.5
C161—C162—C163	120.3 (3)	N23—C250—H25B	109.5
C161—C162—H162	119.9	H25A—C250—H25B	109.5
C163—C162—H162	119.9	N23—C250—H25C	109.5
C162—C163—C158	122.5 (3)	H25A—C250—H25C	109.5
C162—C163—H163	118.7	H25B—C250—H25C	109.5
C158—C163—H163	118.7	C251—N24—C253	123.8 (12)
C165—C164—C169	115.1 (3)	C251—N24—C252	119.8 (13)
C165—C164—B2	126.0 (2)	C253—N24—C252	116.0 (12)
C169—C164—B2	118.8 (3)	O13—C251—N24	130.2 (16)
C164—C165—C166	122.7 (3)	O13—C251—H251	114.9
C164—C165—H165	118.6	N24—C251—H251	114.9
C166—C165—H165	118.6	N24—C252—H25D	109.5
C167—C166—C165	120.3 (3)	N24—C252—H25E	109.5
C167—C166—H166	119.8	H25D—C252—H25E	109.5
C165—C166—H166	119.8	N24—C252—H25F	109.5
C166—C167—C168	118.8 (3)	H25D—C252—H25F	109.5
C166—C167—H167	120.6	H25E—C252—H25F	109.5
C168—C167—H167	120.6	N24—C253—H25G	109.5
C167—C168—C169	120.4 (3)	N24—C253—H25H	109.5
C167—C168—H168	119.8	H25G—C253—H25H	109.5
C169—C168—H168	119.8	N24—C253—H25I	109.5
C168—C169—C164	122.6 (3)	H25G—C253—H25I	109.5
C168—C169—H169	118.7	H25H—C253—H25I	109.5
C164—C169—H169	118.7	C126—O14—C125	113.0 (5)
C175—C170—C171	115.0 (3)	C125—C124—H12J	109.5
C175—C170—B2	122.5 (2)	C125—C124—H12K	109.5
C171—C170—B2	122.4 (2)	H12J—C124—H12K	109.5
C172—C171—C170	123.0 (3)	C125—C124—H12L	109.5
C172—C171—H171	118.5	H12J—C124—H12L	109.5
C170—C171—H171	118.5	H12K—C124—H12L	109.5
C173—C172—C171	120.0 (3)	O14—C125—C124	110.4 (6)
C173—C172—H172	120	O14—C125—H12M	109.6
C171—C172—H172	120	C124—C125—H12M	109.6
C174—C173—C172	119.0 (3)	O14—C125—H12N	109.6
C174—C173—H173	120.5	C124—C125—H12N	109.6
C172—C173—H173	120.5	H12M—C125—H12N	108.1
C173—C174—C175	120.2 (3)	O14—C126—C127	108.6 (6)
C173—C174—H174	119.9	O14—C126—H12O	110
C175—C174—H174	119.9	C127—C126—H12O	110
C174—C175—C170	122.7 (3)	O14—C126—H12P	110
C174—C175—H175	118.7	C127—C126—H12P	110
C170—C175—H175	118.7	H12O—C126—H12P	108.3
C182—B3—C194	110.0 (3)	C126—C127—H12Q	109.5
C182—B3—C188	110.3 (3)	C126—C127—H12R	109.5
C194—B3—C188	107.7 (2)	H12Q—C127—H12R	109.5
C182—B3—C176	106.1 (2)	C126—C127—H12S	109.5
C194—B3—C176	112.8 (3)	H12Q—C127—H12S	109.5
C188—B3—C176	109.9 (2)	H12R—C127—H12S	109.5