Tetra­butyl­ammonium bis­[N,N′-bis­(4-chloro­phen­yl)pyridine-2,6-dicarboxamide­(1–)]cobaltate(III) monohydrate

Qi, J.Y.; Yang, Q.Y.; Zhou, Z.Y.; Chan, A.S.C.

doi:10.1107/S1600536806052627

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Tetrabutylammonium bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1-)]cobaltate(III) monohydrate

J. Y. Qi, Q. Y. Yang, Z. Y. Zhou and A. S. C. Chan

The title complex, (C₁₆H₃₆N)[Co(C₁₉H₁₁Cl₂N₃O₂)₂]·H₂O, contains two tridentate ligands having the pyridine-2,6-dicarboxamide stem. The appreciably compressed octahedral coordination around the Co atom is formed via the pyridine (py) N atom and two deprotonated amide N atoms of each ligand, with four five-membered chelate rings and two tridentate ligands in a meridional arrangement. For each ligand, the pyridine ring and the carbonyl groups are nearly coplanar, with torsion angles in the range 0.8 (10)-3.05 (10)°. Two intermolecular hydrogen bonds are formed between an uncoordinated water molecule and two carbonyl O atoms from different complex anions.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806052627/ww2055sup1.cif Contains datablocks global, V
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806052627/ww2055Vsup2.hkl Contains datablock V

CCDC reference: 634075

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.048
wR factor = 0.121
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C44

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.742     1.000
            Tmin(prime) and Tmax expected:      0.811     0.882
            RR(prime) =      0.807
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.80
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.88
PLAT213_ALERT_2_C Atom C40'    has ADP max/min Ratio .............       3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.06 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.85 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C40'
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C41'
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C45'
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for       C53'
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C41
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C49
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C35
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C39'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C43'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C52'
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C39
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C48
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C36
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc.
PLAT411_ALERT_2_C Short Inter H...H Contact  H35A   ..  H53D    ..       2.11 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.882
            Tmax scaled      0.882 Tmin scaled      0.655
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  26 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  20 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

Tetrabutylammonium bis[N,N'-bis(4-chlorophenyl)pyridine-2,6-dicarboxamide(1-)]cobalt(III) monohydrate top

Crystal data top

(C₁₆H₃₆N)[Co(C₁₉H₁₁Cl₂N₃O₂)₂]·H₂O	F(000) = 2272
M_r = 1087.82	D_x = 1.338 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2274 reflections
a = 12.9275 (17) Å	θ = 1.5–27.5°
b = 24.350 (3) Å	µ = 0.57 mm⁻¹
c = 18.267 (2) Å	T = 293 K
β = 110.154 (3)°	Prism, red
V = 5398.2 (12) Å³	0.36 × 0.26 × 0.22 mm
Z = 4

Data collection top

Bruker SMART CCD area-detector diffractometer	12510 independent reflections
Radiation source: fine-focus sealed tube	6725 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.057
φ and ω scans	θ_max = 27.7°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −16→16
T_min = 0.742, T_max = 1.000	k = −31→30
36197 measured reflections	l = −22→23

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.048	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.121	H-atom parameters constrained
S = 1.00	w = 1/[σ²(F_o²) + (0.048P)²] where P = (F_o² + 2F_c²)/3
12510 reflections	(Δ/σ)_max = 0.009
780 parameters	Δρ_max = 0.36 e Å⁻³
52 restraints	Δρ_min = −0.40 e Å⁻³

Special details top

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.394594 (9)	0.503242 (5)	0.219506 (7)	0.04111 (3)
Cl1	0.67406 (3)	0.268790 (15)	0.13258 (3)	0.13509 (16)
Cl2	0.75212 (3)	0.689755 (15)	0.50315 (2)	0.10753 (14)
Cl3	0.04941 (3)	0.43654 (2)	0.44187 (2)	0.13218 (16)
Cl4	0.08498 (4)	0.64035 (2)	−0.13599 (3)	0.1799 (2)
O1	0.21237 (5)	0.39781 (3)	0.05580 (4)	0.0571 (2)
O2	0.24856 (6)	0.62611 (3)	0.29426 (5)	0.0855 (3)
O3	0.54718 (6)	0.42118 (3)	0.41991 (4)	0.0764 (3)
O4	0.57136 (5)	0.56469 (3)	0.09472 (4)	0.0674 (2)
N1	0.35796 (5)	0.43724 (3)	0.15378 (4)	0.0417 (2)
N2	0.24332 (5)	0.51107 (3)	0.17943 (4)	0.0452 (2)
N3	0.38207 (5)	0.57139 (3)	0.27370 (4)	0.0481 (2)
N4	0.41092 (6)	0.46188 (3)	0.31546 (4)	0.0476 (2)
N5	0.54621 (5)	0.49410 (3)	0.25531 (4)	0.0434 (2)
N6	0.42674 (5)	0.54261 (3)	0.13628 (4)	0.0433 (2)
C1	0.47403 (7)	0.39675 (4)	0.08691 (6)	0.0565 (3)
H1A	0.4501	0.4232	0.0480	0.068*
C2	0.54783 (8)	0.35757 (4)	0.08288 (6)	0.0705 (4)
H2A	0.5732	0.3573	0.0410	0.085*
C3	0.58368 (8)	0.31950 (4)	0.13945 (7)	0.0692 (4)
C4	0.54784 (9)	0.31927 (4)	0.20207 (7)	0.0760 (4)
H4A	0.5734	0.2930	0.2411	0.091*
C5	0.47333 (8)	0.35861 (4)	0.20600 (6)	0.0593 (3)
H5A	0.4488	0.3590	0.2483	0.071*
C6	0.43497 (7)	0.39715 (3)	0.14838 (5)	0.0423 (3)
C7	0.25337 (7)	0.43273 (3)	0.10713 (5)	0.0454 (3)
C8	0.18414 (7)	0.47569 (4)	0.12549 (5)	0.0475 (3)
C9	0.07175 (8)	0.48009 (4)	0.09522 (6)	0.0658 (4)
H9A	0.0301	0.4555	0.0577	0.079*
C10	0.02138 (8)	0.52226 (5)	0.12197 (7)	0.0822 (4)
H10A	−0.0549	0.5260	0.1024	0.099*
C11	0.08349 (8)	0.55811 (5)	0.17682 (7)	0.0769 (4)
H11A	0.0502	0.5864	0.1948	0.092*
C12	0.19648 (7)	0.55192 (4)	0.20530 (6)	0.0573 (3)
C13	0.27888 (7)	0.58716 (4)	0.26336 (6)	0.0590 (3)
C14	0.47004 (7)	0.59997 (3)	0.32877 (5)	0.0498 (3)
C15	0.55108 (8)	0.62402 (4)	0.30615 (6)	0.0653 (3)
H15A	0.5471	0.6216	0.2544	0.078*
C16	0.63756 (9)	0.65153 (4)	0.35917 (6)	0.0757 (4)
H16A	0.6917	0.6676	0.3434	0.091*
C17	0.64365 (9)	0.65516 (4)	0.43565 (6)	0.0651 (4)
C18	0.56448 (8)	0.63119 (4)	0.45945 (6)	0.0623 (3)
H18A	0.5694	0.6333	0.5114	0.075*
C19	0.47837 (8)	0.60418 (4)	0.40647 (5)	0.0553 (3)
H19A	0.4244	0.5883	0.4227	0.066*
C20	0.33367 (8)	0.47693 (4)	0.41801 (5)	0.0583 (3)
H20A	0.3968	0.4963	0.4463	0.070*
C21	0.24915 (8)	0.47140 (5)	0.44682 (6)	0.0741 (4)
H21A	0.2552	0.4868	0.4947	0.089*
C22	0.15584 (8)	0.44311 (5)	0.40492 (6)	0.0740 (4)
C23	0.14614 (8)	0.41983 (5)	0.33522 (6)	0.0806 (4)
H23A	0.0826	0.4007	0.3070	0.097*
C24	0.23248 (8)	0.42501 (4)	0.30662 (6)	0.0661 (3)
H24A	0.2269	0.4087	0.2594	0.079*
C25	0.32540 (7)	0.45376 (4)	0.34706 (5)	0.0479 (3)
C26	0.51376 (8)	0.44727 (4)	0.35783 (5)	0.0548 (3)
C27	0.59389 (7)	0.46575 (4)	0.32023 (5)	0.0496 (3)
C28	0.70419 (8)	0.45619 (5)	0.34560 (6)	0.0676 (4)
H28A	0.7379	0.4362	0.3909	0.081*
C29	0.76561 (9)	0.47679 (5)	0.30274 (7)	0.0782 (4)
H29A	0.8412	0.4707	0.3194	0.094*
C30	0.71469 (8)	0.50627 (4)	0.23541 (6)	0.0670 (4)
H30A	0.7552	0.5205	0.2064	0.080*
C31	0.60359 (7)	0.51412 (4)	0.21230 (5)	0.0475 (3)
C32	0.53209 (7)	0.54302 (4)	0.14094 (5)	0.0484 (3)
C33	0.34708 (7)	0.56678 (4)	0.07034 (5)	0.0477 (3)
C34	0.30079 (8)	0.61672 (4)	0.07628 (7)	0.0755 (4)
H34A	0.3239	0.6355	0.1235	0.091*
C35	0.22012 (10)	0.63910 (5)	0.01235 (8)	0.1020 (5)
H35A	0.1889	0.6728	0.0165	0.122*
C36	0.18678 (9)	0.61178 (6)	−0.05622 (8)	0.0943 (5)
C37	0.23077 (10)	0.56264 (5)	−0.06379 (7)	0.0901 (5)
H37A	0.2068	0.5441	−0.1112	0.108*
C38	0.31177 (9)	0.54039 (4)	−0.00016 (6)	0.0658 (4)
H38A	0.3430	0.5068	−0.0052	0.079*
N7	0.24482 (7)	0.22844 (3)	0.01502 (5)	0.0833 (4)
C39	0.32473 (18)	0.24638 (11)	−0.02565 (12)	0.0904 (11)	0.4292 (8)
H39A	0.3976	0.2459	0.0139	0.108*	0.4292 (8)
H39D	0.3080	0.2846	−0.0400	0.108*	0.4292 (8)
C40	0.3357 (3)	0.21775 (14)	−0.09793 (15)	0.1465 (18)	0.4292 (8)
H40A	0.2649	0.2022	−0.1287	0.176*	0.4292 (8)
H40B	0.3879	0.1878	−0.0809	0.176*	0.4292 (8)
C41	0.3748 (2)	0.25744 (17)	−0.1504 (2)	0.2064 (16)	0.4292 (8)
H41A	0.3518	0.2440	−0.2036	0.248*	0.4292 (8)
H41B	0.3447	0.2939	−0.1505	0.248*	0.4292 (8)
C42	0.4944 (3)	0.2583 (2)	−0.1157 (3)	0.223 (2)	0.4292 (8)
H42A	0.5237	0.2840	−0.1433	0.335*	0.4292 (8)
H42B	0.5229	0.2223	−0.1189	0.335*	0.4292 (8)
H42C	0.5154	0.2691	−0.0620	0.335*	0.4292 (8)
C39'	0.31407 (16)	0.26238 (9)	−0.02161 (13)	0.1104 (10)	0.5708 (8)
H39B	0.2784	0.2973	−0.0399	0.132*	0.5708 (8)
H39C	0.3862	0.2696	0.0167	0.132*	0.5708 (8)
C40'	0.3254 (2)	0.22998 (15)	−0.08931 (15)	0.1870 (15)	0.5708 (8)
H40C	0.2629	0.2386	−0.1356	0.224*	0.5708 (8)
H40D	0.3211	0.1912	−0.0785	0.224*	0.5708 (8)
C41'	0.4363 (2)	0.24013 (16)	−0.10876 (18)	0.2155 (16)	0.5708 (8)
H41C	0.5000	0.2445	−0.0617	0.259*	0.5708 (8)
H41D	0.4497	0.2106	−0.1400	0.259*	0.5708 (8)
C42'	0.4101 (3)	0.28718 (14)	−0.1492 (2)	0.204 (2)	0.5708 (8)
H42D	0.4696	0.2980	−0.1661	0.307*	0.5708 (8)
H42E	0.3972	0.3154	−0.1166	0.307*	0.5708 (8)
H42F	0.3447	0.2818	−0.1938	0.307*	0.5708 (8)
C43	0.26628 (19)	0.16780 (8)	0.03262 (17)	0.0812 (11)	0.4292 (8)
H43A	0.2563	0.1475	−0.0150	0.097*	0.4292 (8)
H43B	0.2159	0.1533	0.0567	0.097*	0.4292 (8)
C44	0.38568 (18)	0.16264 (9)	0.08848 (15)	0.0755 (9)	0.4292 (8)
H44A	0.3897	0.1799	0.1372	0.091*	0.4292 (8)
H44B	0.4313	0.1842	0.0669	0.091*	0.4292 (8)
C45	0.4397 (2)	0.10501 (12)	0.1085 (2)	0.1398 (15)	0.4292 (8)
H45A	0.4008	0.0837	0.1357	0.168*	0.4292 (8)
H45B	0.4338	0.0858	0.0607	0.168*	0.4292 (8)
C46	0.5615 (3)	0.11005 (16)	0.1597 (3)	0.199 (2)	0.4292 (8)
H46A	0.5913	0.0741	0.1759	0.298*	0.4292 (8)
H46B	0.5678	0.1318	0.2049	0.298*	0.4292 (8)
H46C	0.6016	0.1273	0.1305	0.298*	0.4292 (8)
C43'	0.29323 (15)	0.17318 (7)	0.04731 (12)	0.0728 (7)	0.5708 (8)
H43C	0.2801	0.1484	0.0034	0.087*	0.5708 (8)
H43D	0.2514	0.1593	0.0783	0.087*	0.5708 (8)
C44'	0.41434 (19)	0.16891 (9)	0.09659 (18)	0.1118 (12)	0.5708 (8)
H44C	0.4307	0.1879	0.1460	0.134*	0.5708 (8)
H44D	0.4611	0.1832	0.0693	0.134*	0.5708 (8)
C45'	0.4268 (2)	0.10515 (10)	0.1079 (2)	0.1587 (14)	0.5708 (8)
H45C	0.3727	0.0919	0.1296	0.190*	0.5708 (8)
H45D	0.4116	0.0878	0.0575	0.190*	0.5708 (8)
C46'	0.5403 (2)	0.08858 (13)	0.1610 (2)	0.1550 (14)	0.5708 (8)
H46D	0.5484	0.0495	0.1585	0.232*	0.5708 (8)
H46E	0.5499	0.0991	0.2136	0.232*	0.5708 (8)
H46F	0.5947	0.1065	0.1446	0.232*	0.5708 (8)
C47	0.2605 (2)	0.26617 (9)	0.08394 (12)	0.0816 (11)	0.4292 (8)
H47A	0.2444	0.3038	0.0660	0.098*	0.4292 (8)
H47B	0.3364	0.2645	0.1191	0.098*	0.4292 (8)
C48	0.18267 (19)	0.24808 (8)	0.12683 (13)	0.0750 (11)	0.4292 (8)
H48A	0.1094	0.2440	0.0885	0.090*	0.4292 (8)
H48B	0.2060	0.2121	0.1491	0.090*	0.4292 (8)
C49	0.1745 (2)	0.28578 (11)	0.19196 (16)	0.1161 (16)	0.4292 (8)
H49A	0.2480	0.2931	0.2284	0.139*	0.4292 (8)
H49B	0.1421	0.3205	0.1696	0.139*	0.4292 (8)
C50	0.1047 (2)	0.25999 (12)	0.23561 (17)	0.1154 (14)	0.4292 (8)
H50A	0.1019	0.2844	0.2761	0.173*	0.4292 (8)
H50B	0.1370	0.2257	0.2582	0.173*	0.4292 (8)
H50C	0.0314	0.2536	0.1999	0.173*	0.4292 (8)
C47'	0.24373 (16)	0.26278 (7)	0.08373 (11)	0.0817 (9)	0.5708 (8)
H47C	0.2279	0.3004	0.0658	0.098*	0.5708 (8)
H47D	0.3177	0.2624	0.1219	0.098*	0.5708 (8)
C48'	0.16449 (19)	0.24743 (10)	0.12597 (14)	0.0971 (10)	0.5708 (8)
H48C	0.1735	0.2093	0.1424	0.117*	0.5708 (8)
H48D	0.0886	0.2535	0.0930	0.117*	0.5708 (8)
C49'	0.1979 (2)	0.28601 (10)	0.19613 (13)	0.1066 (11)	0.5708 (8)
H49C	0.2759	0.2819	0.2252	0.128*	0.5708 (8)
H49D	0.1846	0.3237	0.1783	0.128*	0.5708 (8)
C50'	0.1327 (2)	0.27319 (11)	0.24838 (16)	0.1203 (13)	0.5708 (8)
H50D	0.1573	0.2963	0.2937	0.180*	0.5708 (8)
H50E	0.1435	0.2354	0.2641	0.180*	0.5708 (8)
H50F	0.0559	0.2797	0.2206	0.180*	0.5708 (8)
C51	0.13468 (19)	0.21263 (9)	−0.04494 (16)	0.0822 (10)	0.4292 (8)
H51A	0.0865	0.1971	−0.0198	0.099*	0.4292 (8)
H51B	0.1445	0.1859	−0.0814	0.099*	0.4292 (8)
C52	0.08675 (18)	0.26606 (10)	−0.08681 (18)	0.0950 (12)	0.4292 (8)
H52A	0.1180	0.2750	−0.1266	0.114*	0.4292 (8)
H52B	0.0991	0.2965	−0.0505	0.114*	0.4292 (8)
C53	−0.0374 (2)	0.25203 (11)	−0.1232 (2)	0.1191 (14)	0.4292 (8)
H53A	−0.0502	0.2266	−0.1664	0.143*	0.4292 (8)
H53B	−0.0638	0.2355	−0.0847	0.143*	0.4292 (8)
C54	−0.0949 (3)	0.30555 (13)	−0.1513 (2)	0.1514 (19)	0.4292 (8)
H54A	−0.1720	0.2990	−0.1778	0.227*	0.4292 (8)
H54B	−0.0640	0.3226	−0.1864	0.227*	0.4292 (8)
H54C	−0.0854	0.3293	−0.1075	0.227*	0.4292 (8)
C51'	0.12366 (16)	0.23135 (9)	−0.03670 (14)	0.0924 (9)	0.5708 (8)
H51C	0.0831	0.2084	−0.0126	0.111*	0.5708 (8)
H51D	0.1175	0.2142	−0.0859	0.111*	0.5708 (8)
C52'	0.0616 (2)	0.28719 (11)	−0.05636 (16)	0.1187 (12)	0.5708 (8)
H52C	0.0946	0.3096	−0.0863	0.142*	0.5708 (8)
H52D	0.0694	0.3065	−0.0083	0.142*	0.5708 (8)
C53'	−0.0686 (3)	0.27867 (16)	−0.10583 (18)	0.1899 (19)	0.5708 (8)
H53C	−0.0973	0.2435	−0.0969	0.228*	0.5708 (8)
H53D	−0.1148	0.3085	−0.1001	0.228*	0.5708 (8)
C54'	−0.0435 (3)	0.28112 (16)	−0.1787 (2)	0.211 (2)	0.5708 (8)
H54D	−0.1105	0.2774	−0.2225	0.316*	0.5708 (8)
H54E	0.0059	0.2518	−0.1792	0.316*	0.5708 (8)
H54F	−0.0097	0.3157	−0.1817	0.316*	0.5708 (8)
O1W	0.21499 (6)	0.40196 (4)	−0.09995 (5)	0.0986 (3)
H1WA	0.2795	0.4114	−0.0997	0.118*
H1WB	0.2190	0.4019	−0.0519	0.118*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.04472 (5)	0.04195 (6)	0.04240 (6)	−0.00084 (5)	0.02234 (4)	0.00054 (5)
Cl1	0.1284 (2)	0.0953 (2)	0.2064 (3)	0.05752 (17)	0.0895 (2)	0.0086 (2)
Cl2	0.1189 (2)	0.1035 (2)	0.0799 (2)	−0.04778 (19)	0.00835 (19)	−0.0047 (2)
Cl3	0.09280 (16)	0.2136 (4)	0.1210 (2)	0.0310 (2)	0.07632 (13)	0.0502 (2)
Cl4	0.0954 (3)	0.2107 (4)	0.1784 (4)	0.0102 (3)	−0.0233 (3)	0.1114 (3)
O1	0.0572 (3)	0.0519 (4)	0.0603 (4)	−0.0070 (3)	0.0177 (3)	−0.0098 (3)
O2	0.0727 (4)	0.0737 (4)	0.1201 (5)	0.0033 (4)	0.0460 (3)	−0.0398 (4)
O3	0.0785 (4)	0.0964 (5)	0.0573 (4)	0.0102 (4)	0.0272 (3)	0.0293 (4)
O4	0.0598 (3)	0.0914 (5)	0.0621 (4)	−0.0052 (3)	0.0351 (3)	0.0207 (4)
N1	0.0468 (3)	0.0405 (4)	0.0425 (4)	−0.0006 (3)	0.0213 (3)	−0.0009 (3)
N2	0.0456 (3)	0.0448 (4)	0.0533 (4)	−0.0001 (3)	0.0273 (3)	0.0020 (3)
N3	0.0571 (4)	0.0425 (4)	0.0534 (4)	−0.0040 (3)	0.0302 (3)	−0.0065 (3)
N4	0.0549 (4)	0.0501 (4)	0.0437 (4)	−0.0034 (3)	0.0244 (3)	0.0035 (3)
N5	0.0448 (3)	0.0448 (4)	0.0432 (4)	−0.0022 (3)	0.0184 (3)	−0.0009 (3)
N6	0.0463 (4)	0.0445 (4)	0.0432 (4)	−0.0003 (3)	0.0209 (3)	0.0049 (3)
C1	0.0653 (5)	0.0538 (5)	0.0594 (5)	0.0074 (5)	0.0328 (4)	0.0059 (5)
C2	0.0768 (5)	0.0617 (6)	0.0917 (6)	0.0057 (5)	0.0529 (4)	−0.0033 (5)
C3	0.0603 (5)	0.0561 (6)	0.0968 (7)	0.0123 (5)	0.0341 (5)	−0.0064 (6)
C4	0.0896 (7)	0.0588 (6)	0.0720 (7)	0.0221 (6)	0.0181 (6)	0.0119 (6)
C5	0.0721 (6)	0.0532 (6)	0.0549 (5)	0.0107 (5)	0.0247 (4)	0.0079 (5)
C6	0.0471 (4)	0.0385 (4)	0.0439 (5)	−0.0032 (4)	0.0191 (3)	−0.0027 (4)
C7	0.0519 (4)	0.0405 (5)	0.0491 (5)	−0.0059 (4)	0.0240 (3)	0.0012 (4)
C8	0.0450 (4)	0.0444 (5)	0.0557 (5)	−0.0038 (4)	0.0207 (4)	0.0023 (4)
C9	0.0492 (5)	0.0652 (6)	0.0818 (7)	−0.0050 (5)	0.0209 (5)	−0.0061 (6)
C10	0.0443 (5)	0.0828 (7)	0.1210 (9)	0.0021 (5)	0.0304 (5)	−0.0093 (7)
C11	0.0525 (5)	0.0711 (7)	0.1152 (8)	0.0038 (5)	0.0395 (5)	−0.0162 (6)
C12	0.0528 (5)	0.0520 (5)	0.0768 (6)	0.0015 (4)	0.0349 (4)	−0.0049 (5)
C13	0.0592 (5)	0.0492 (5)	0.0783 (6)	−0.0007 (4)	0.0362 (4)	−0.0128 (5)
C14	0.0598 (5)	0.0374 (5)	0.0592 (5)	−0.0039 (4)	0.0294 (4)	−0.0041 (4)
C15	0.0841 (6)	0.0655 (6)	0.0565 (5)	−0.0243 (5)	0.0371 (4)	−0.0103 (5)
C16	0.0883 (6)	0.0699 (6)	0.0774 (7)	−0.0327 (5)	0.0395 (5)	−0.0072 (6)
C17	0.0775 (6)	0.0530 (6)	0.0579 (6)	−0.0148 (5)	0.0145 (5)	−0.0011 (5)
C18	0.0872 (6)	0.0520 (6)	0.0508 (5)	−0.0017 (5)	0.0276 (5)	0.0020 (5)
C19	0.0677 (5)	0.0496 (5)	0.0557 (5)	−0.0014 (5)	0.0300 (4)	0.0019 (5)
C20	0.0695 (6)	0.0630 (6)	0.0467 (5)	0.0044 (5)	0.0255 (4)	0.0005 (5)
C21	0.0874 (6)	0.0932 (8)	0.0546 (5)	0.0253 (6)	0.0410 (4)	0.0099 (6)
C22	0.0685 (5)	0.1015 (8)	0.0666 (6)	0.0170 (6)	0.0420 (4)	0.0277 (6)
C23	0.0686 (6)	0.1039 (8)	0.0747 (7)	−0.0190 (6)	0.0315 (5)	0.0105 (7)
C24	0.0791 (6)	0.0749 (6)	0.0546 (5)	−0.0209 (5)	0.0364 (4)	−0.0067 (5)
C25	0.0605 (5)	0.0480 (5)	0.0418 (4)	−0.0004 (4)	0.0262 (3)	0.0066 (4)
C26	0.0657 (5)	0.0576 (6)	0.0455 (5)	−0.0003 (5)	0.0247 (4)	0.0055 (5)
C27	0.0513 (5)	0.0525 (5)	0.0436 (5)	−0.0029 (4)	0.0147 (4)	−0.0001 (5)
C28	0.0567 (6)	0.0807 (7)	0.0596 (6)	0.0032 (6)	0.0125 (5)	0.0180 (6)
C29	0.0458 (6)	0.1005 (8)	0.0838 (7)	0.0049 (6)	0.0167 (5)	0.0225 (7)
C30	0.0480 (5)	0.0873 (7)	0.0693 (6)	0.0000 (5)	0.0250 (4)	0.0137 (6)
C31	0.0453 (4)	0.0537 (5)	0.0478 (5)	−0.0034 (4)	0.0215 (3)	0.0000 (4)
C32	0.0507 (4)	0.0519 (5)	0.0476 (5)	−0.0023 (4)	0.0235 (4)	0.0032 (4)
C33	0.0497 (4)	0.0466 (5)	0.0515 (5)	0.0002 (4)	0.0235 (4)	0.0126 (4)
C34	0.0894 (7)	0.0700 (7)	0.0758 (7)	0.0239 (6)	0.0394 (5)	0.0117 (6)
C35	0.0933 (7)	0.0915 (8)	0.1307 (10)	0.0470 (6)	0.0509 (6)	0.0463 (8)
C36	0.0595 (7)	0.1118 (9)	0.0949 (9)	0.0016 (7)	0.0055 (6)	0.0437 (8)
C37	0.0882 (8)	0.1011 (9)	0.0633 (7)	−0.0222 (7)	0.0034 (6)	0.0141 (7)
C38	0.0751 (6)	0.0564 (6)	0.0580 (6)	−0.0046 (5)	0.0128 (5)	0.0083 (5)
N7	0.0865 (6)	0.0731 (6)	0.0827 (6)	−0.0307 (5)	0.0195 (5)	0.0051 (5)
C39	0.117 (2)	0.069 (2)	0.0801 (19)	−0.0285 (15)	0.0270 (16)	0.0027 (15)
C40	0.183 (3)	0.163 (3)	0.121 (2)	−0.022 (3)	0.0874 (19)	−0.036 (3)
C41	0.136 (3)	0.238 (4)	0.197 (3)	−0.062 (3)	−0.005 (3)	0.111 (3)
C42	0.164 (3)	0.279 (3)	0.256 (3)	0.020 (4)	0.111 (3)	0.132 (4)
C39'	0.0924 (14)	0.0879 (14)	0.146 (2)	−0.0351 (12)	0.0353 (13)	0.0379 (14)
C40'	0.1812 (17)	0.295 (4)	0.1208 (17)	−0.129 (2)	0.0979 (12)	−0.010 (2)
C41'	0.197 (3)	0.320 (4)	0.158 (2)	−0.051 (3)	0.0983 (16)	0.094 (2)
C42'	0.162 (3)	0.180 (3)	0.282 (4)	−0.036 (2)	0.091 (3)	0.057 (3)
C43	0.0764 (16)	0.0588 (14)	0.098 (2)	−0.0253 (13)	0.0177 (15)	−0.0312 (14)
C44	0.0808 (13)	0.0725 (15)	0.0895 (15)	−0.0398 (12)	0.0502 (11)	−0.0305 (13)
C45	0.171 (2)	0.132 (3)	0.164 (2)	−0.009 (2)	0.1185 (16)	−0.026 (2)
C46	0.147 (3)	0.139 (3)	0.322 (5)	0.077 (2)	0.097 (3)	0.115 (3)
C43'	0.0859 (11)	0.0650 (11)	0.0754 (12)	−0.0428 (9)	0.0380 (9)	−0.0275 (10)
C44'	0.0939 (16)	0.0844 (16)	0.153 (2)	0.0030 (14)	0.0379 (15)	0.0248 (16)
C45'	0.189 (2)	0.0951 (17)	0.243 (3)	0.0744 (15)	0.1394 (17)	0.0348 (19)
C46'	0.1455 (19)	0.142 (2)	0.210 (3)	0.0508 (19)	0.1021 (17)	0.029 (2)
C47	0.0962 (18)	0.0520 (14)	0.0865 (19)	−0.0204 (14)	0.0186 (15)	−0.0250 (14)
C48	0.0802 (17)	0.0251 (10)	0.103 (2)	−0.0004 (12)	0.0094 (15)	0.0028 (13)
C49	0.0834 (19)	0.0726 (19)	0.193 (3)	−0.0019 (16)	0.048 (2)	−0.002 (2)
C50	0.141 (2)	0.084 (2)	0.145 (2)	−0.0156 (19)	0.0803 (17)	−0.0325 (19)
C47'	0.0612 (12)	0.0445 (10)	0.1196 (18)	−0.0144 (9)	0.0059 (12)	0.0227 (11)
C48'	0.1011 (15)	0.0799 (15)	0.1173 (18)	−0.0014 (13)	0.0466 (13)	−0.0047 (15)
C49'	0.134 (2)	0.0881 (17)	0.0944 (17)	0.0112 (15)	0.0356 (15)	−0.0124 (15)
C50'	0.131 (2)	0.0853 (17)	0.128 (2)	0.0045 (16)	0.0229 (19)	−0.0028 (17)
C51	0.0855 (17)	0.0597 (14)	0.1037 (19)	−0.0200 (13)	0.0355 (14)	−0.0293 (15)
C52	0.0599 (15)	0.0877 (18)	0.123 (2)	0.0142 (14)	0.0141 (15)	−0.0426 (17)
C53	0.115 (2)	0.128 (2)	0.097 (2)	0.0608 (19)	0.0144 (18)	−0.007 (2)
C54	0.160 (3)	0.127 (3)	0.190 (3)	0.026 (3)	0.090 (2)	0.020 (3)
C51'	0.0891 (14)	0.0833 (14)	0.0857 (16)	−0.0394 (12)	0.0058 (12)	−0.0050 (13)
C52'	0.1071 (19)	0.126 (2)	0.1004 (18)	−0.0058 (17)	0.0072 (15)	0.0391 (17)
C53'	0.198 (3)	0.174 (3)	0.140 (3)	0.096 (2)	−0.016 (3)	−0.011 (3)
C54'	0.154 (3)	0.185 (3)	0.229 (4)	0.021 (3)	−0.017 (3)	−0.081 (3)
O1W	0.0740 (4)	0.1470 (7)	0.0826 (5)	−0.0198 (5)	0.0372 (3)	−0.0044 (5)

Geometric parameters (Å, º) top

Co1—N1	1.9638 (7)	C40—C41	1.562 (5)
Co1—N2	1.8466 (7)	C40—H40A	0.9700
Co1—N3	1.9673 (8)	C40—H40B	0.9700
Co1—N4	1.9688 (8)	C41—C42	1.455 (4)
Co1—N5	1.8535 (7)	C41—H41A	0.9700
Co1—N6	1.9592 (8)	C41—H41B	0.9700
Cl1—C3	1.7340 (11)	C42—H42A	0.9600
Cl2—C17	1.7335 (10)	C42—H42B	0.9600
Cl3—C22	1.7362 (12)	C42—H42C	0.9600
Cl4—C36	1.7372 (12)	C39'—C40'	1.516 (4)
O1—C7	1.2411 (10)	C39'—H39B	0.9700
O2—C13	1.2345 (13)	C39'—H39C	0.9700
O3—C26	1.2404 (11)	C40'—C41'	1.610 (4)
O4—C32	1.2426 (12)	C40'—H40C	0.9700
N1—C7	1.3314 (10)	C40'—H40D	0.9700
N1—C6	1.4220 (11)	C41'—C42'	1.342 (5)
N2—C12	1.3329 (12)	C41'—H41C	0.9700
N2—C8	1.3338 (11)	C41'—H41D	0.9700
N3—C13	1.3376 (12)	C42'—H42D	0.9600
N3—C14	1.4146 (10)	C42'—H42E	0.9600
N4—C26	1.3357 (11)	C42'—H42F	0.9600
N4—C25	1.4265 (13)	C43—C44	1.534 (3)
N5—C27	1.3263 (11)	C43—H43A	0.9700
N5—C31	1.3442 (13)	C43—H43B	0.9700
N6—C32	1.3350 (12)	C44—C45	1.554 (4)
N6—C33	1.4154 (10)	C44—H44A	0.9700
C1—C2	1.3690 (14)	C44—H44B	0.9700
C1—C6	1.3807 (14)	C45—C46	1.535 (4)
C1—H1A	0.9300	C45—H45A	0.9700
C2—C3	1.3462 (15)	C45—H45B	0.9700
C2—H2A	0.9300	C46—H46A	0.9600
C3—C4	1.3741 (18)	C46—H46B	0.9600
C4—C5	1.3779 (15)	C46—H46C	0.9600
C4—H4A	0.9300	C43'—C44'	1.517 (3)
C5—C6	1.3691 (12)	C43'—H43C	0.9700
C5—H5A	0.9300	C43'—H43D	0.9700
C7—C8	1.4882 (13)	C44'—C45'	1.567 (3)
C8—C9	1.3692 (12)	C44'—H44C	0.9700
C9—C10	1.3917 (17)	C44'—H44D	0.9700
C9—H9A	0.9300	C45'—C46'	1.508 (4)
C10—C11	1.3625 (15)	C45'—H45C	0.9700
C10—H10A	0.9300	C45'—H45D	0.9700
C11—C12	1.3796 (13)	C46'—H46D	0.9600
C11—H11A	0.9300	C46'—H46E	0.9600
C12—C13	1.4891 (12)	C46'—H46F	0.9600
C14—C15	1.3820 (15)	C47—C48	1.538 (4)
C14—C19	1.3897 (14)	C47—H47A	0.9700
C15—C16	1.3749 (13)	C47—H47B	0.9700
C15—H15A	0.9300	C48—C49	1.535 (4)
C16—C17	1.3748 (17)	C48—H48A	0.9700
C16—H16A	0.9300	C48—H48B	0.9700
C17—C18	1.3725 (16)	C49—C50	1.530 (4)
C18—C19	1.3660 (12)	C49—H49A	0.9700
C18—H18A	0.9300	C49—H49B	0.9700
C19—H19A	0.9300	C50—H50A	0.9600
C20—C21	1.3730 (16)	C50—H50B	0.9600
C20—C25	1.3833 (13)	C50—H50C	0.9600
C20—H20A	0.9300	C47'—C48'	1.526 (3)
C21—C22	1.3709 (14)	C47'—H47C	0.9700
C21—H21A	0.9300	C47'—H47D	0.9700
C22—C23	1.3594 (16)	C48'—C49'	1.527 (3)
C23—C24	1.3917 (17)	C48'—H48C	0.9700
C23—H23A	0.9300	C48'—H48D	0.9700
C24—C25	1.3665 (13)	C49'—C50'	1.507 (4)
C24—H24A	0.9300	C49'—H49C	0.9700
C26—C27	1.4958 (15)	C49'—H49D	0.9700
C27—C28	1.3590 (13)	C50'—H50D	0.9600
C28—C29	1.3870 (17)	C50'—H50E	0.9600
C28—H28A	0.9300	C50'—H50F	0.9600
C29—C30	1.3796 (15)	C51—C52	1.528 (3)
C29—H29A	0.9300	C51—H51A	0.9700
C30—C31	1.3637 (13)	C51—H51B	0.9700
C30—H30A	0.9300	C52—C53	1.549 (3)
C31—C32	1.4895 (12)	C52—H52A	0.9700
C33—C38	1.3692 (13)	C52—H52B	0.9700
C33—C34	1.3760 (14)	C53—C54	1.500 (4)
C34—C35	1.3818 (15)	C53—H53A	0.9700
C34—H34A	0.9300	C53—H53B	0.9700
C35—C36	1.3510 (19)	C54—H54A	0.9600
C35—H35A	0.9300	C54—H54B	0.9600
C36—C37	1.3521 (19)	C54—H54C	0.9600
C37—C38	1.3794 (14)	C51'—C52'	1.557 (3)
C37—H37A	0.9300	C51'—H51C	0.9700
C38—H38A	0.9300	C51'—H51D	0.9700
N7—C47'	1.512 (2)	C52'—C53'	1.626 (4)
N7—C43'	1.5152 (19)	C52'—H52C	0.9700
N7—C47	1.515 (2)	C52'—H52D	0.9700
N7—C43	1.516 (2)	C53'—C54'	1.475 (5)
N7—C51	1.517 (2)	C53'—H53C	0.9700
N7—C51'	1.5268 (19)	C53'—H53D	0.9700
N7—C39	1.529 (3)	C54'—H54D	0.9600
N7—C39'	1.531 (2)	C54'—H54E	0.9600
C39—C40	1.542 (4)	C54'—H54F	0.9600
C39—H39A	0.9700	O1W—H1WA	0.8636
C39—H39D	0.9700	O1W—H1WB	0.8608

N2—Co1—N5	177.35 (3)	H39A—C39—H39D	106.4
N2—Co1—N1	80.95 (3)	C39—C40—C41	112.9 (3)
N5—Co1—N1	96.91 (3)	C39—C40—H40A	109.0
N6—Co1—N1	89.82 (3)	C41—C40—H40A	109.0
N2—Co1—N3	81.54 (3)	C39—C40—H40B	109.0
N5—Co1—N3	100.61 (3)	C41—C40—H40B	109.0
N6—Co1—N3	93.10 (3)	H40A—C40—H40B	107.8
N1—Co1—N3	162.47 (3)	C42—C41—C40	105.2 (3)
N1—Co1—N4	93.15 (3)	C42—C41—H41A	110.7
N2—Co1—N4	100.36 (3)	C40—C41—H41A	110.7
N3—Co1—N4	89.18 (3)	C42—C41—H41B	110.7
N5—Co1—N4	81.28 (3)	C40—C41—H41B	110.7
N6—Co1—N4	162.71 (3)	H41A—C41—H41B	108.8
N2—Co1—N6	96.94 (3)	C41—C42—H42A	109.5
N5—Co1—N6	81.45 (3)	C41—C42—H42B	109.5
C7—N1—C6	118.67 (7)	H42A—C42—H42B	109.5
C7—N1—Co1	115.90 (6)	C41—C42—H42C	109.5
C6—N1—Co1	125.26 (5)	H42A—C42—H42C	109.5
C12—N2—C8	121.94 (7)	H42B—C42—H42C	109.5
C12—N2—Co1	119.00 (6)	C39'—C40'—H40C	108.2
C8—N2—Co1	119.06 (6)	C41'—C40'—H40C	108.2
C13—N3—C14	118.52 (8)	C39'—C40'—H40D	108.2
C13—N3—Co1	114.97 (6)	C41'—C40'—H40D	108.2
C14—N3—Co1	125.97 (6)	H40C—C40'—H40D	107.4
C26—N4—C25	118.95 (8)	C42'—C41'—H41C	111.7
C26—N4—Co1	115.61 (7)	C40'—C41'—H41C	111.7
C25—N4—Co1	124.81 (5)	C42'—C41'—H41D	111.7
C27—N5—C31	122.10 (8)	C40'—C41'—H41D	111.7
C27—N5—Co1	119.16 (7)	H41C—C41'—H41D	109.5
C31—N5—Co1	118.66 (5)	C41'—C42'—H42D	109.5
C32—N6—C33	118.57 (8)	C41'—C42'—H42E	109.5
C32—N6—Co1	116.02 (5)	H42D—C42'—H42E	109.5
C33—N6—Co1	125.26 (6)	C41'—C42'—H42F	109.5
C2—C1—C6	120.36 (9)	H42D—C42'—H42F	109.5
C2—C1—H1A	119.8	H42E—C42'—H42F	109.5
C6—C1—H1A	119.8	N7—C43—H43A	110.4
C3—C2—C1	120.04 (11)	C44—C43—H43A	110.4
C3—C2—H2A	120.0	N7—C43—H43B	110.4
C1—C2—H2A	120.0	C44—C43—H43B	110.4
C2—C3—C4	121.08 (10)	H43A—C43—H43B	108.6
C2—C3—Cl1	119.81 (10)	C43—C44—C45	119.85 (18)
C4—C3—Cl1	119.09 (8)	C43—C44—H44A	107.4
C3—C4—C5	118.87 (10)	C45—C44—H44A	107.4
C3—C4—H4A	120.6	C43—C44—H44B	107.4
C5—C4—H4A	120.6	C45—C44—H44B	107.4
C6—C5—C4	120.73 (11)	H44A—C44—H44B	106.9
C6—C5—H5A	119.6	C46—C45—C44	110.8 (2)
C4—C5—H5A	119.6	C46—C45—H45A	109.5
C5—C6—C1	118.91 (9)	C44—C45—H45A	109.5
C5—C6—N1	119.60 (9)	C46—C45—H45B	109.5
C1—C6—N1	121.47 (8)	C44—C45—H45B	109.5
O1—C7—N1	127.98 (8)	H45A—C45—H45B	108.1
O1—C7—C8	121.22 (7)	C45—C46—H46A	109.5
N1—C7—C8	110.77 (7)	C45—C46—H46B	109.5
N2—C8—C9	120.43 (9)	H46A—C46—H46B	109.5
N2—C8—C7	112.59 (7)	C45—C46—H46C	109.5
C9—C8—C7	126.93 (8)	H46A—C46—H46C	109.5
C8—C9—C10	118.41 (9)	H46B—C46—H46C	109.5
C8—C9—H9A	120.8	C43'—C44'—H44C	111.6
C10—C9—H9A	120.8	C45'—C44'—H44C	111.6
C11—C10—C9	120.17 (10)	C43'—C44'—H44D	111.7
C11—C10—H10A	119.9	C45'—C44'—H44D	111.7
C9—C10—H10A	119.9	H44C—C44'—H44D	109.4
C10—C11—C12	119.11 (11)	C46'—C45'—C44'	112.5 (2)
C10—C11—H11A	120.4	C46'—C45'—H45C	109.1
C12—C11—H11A	120.4	C44'—C45'—H45C	109.1
N2—C12—C11	119.94 (9)	C46'—C45'—H45D	109.1
N2—C12—C13	112.44 (8)	C44'—C45'—H45D	109.1
C11—C12—C13	127.61 (10)	H45C—C45'—H45D	107.8
O2—C13—N3	127.90 (8)	C45'—C46'—H46D	109.5
O2—C13—C12	120.43 (8)	C45'—C46'—H46E	109.5
N3—C13—C12	111.65 (8)	H46D—C46'—H46E	109.5
C15—C14—C19	118.30 (8)	C45'—C46'—H46F	109.5
C15—C14—N3	120.16 (9)	H46D—C46'—H46F	109.5
C19—C14—N3	121.54 (9)	H46E—C46'—H46F	109.5
C16—C15—C14	120.80 (10)	N7—C47—C48	109.02 (16)
C16—C15—H15A	119.6	N7—C47—H47A	109.9
C14—C15—H15A	119.6	C48—C47—H47A	109.9
C17—C16—C15	119.68 (11)	N7—C47—H47B	109.9
C17—C16—H16A	120.2	C48—C47—H47B	109.9
C15—C16—H16A	120.2	H47A—C47—H47B	108.3
C18—C17—C16	120.44 (9)	C49—C48—H48A	108.0
C18—C17—Cl2	119.34 (9)	C47—C48—H48A	108.0
C16—C17—Cl2	120.21 (9)	C49—C48—H48B	108.0
C19—C18—C17	119.66 (10)	C47—C48—H48B	108.0
C19—C18—H18A	120.2	H48A—C48—H48B	107.3
C17—C18—H18A	120.2	C50—C49—C48	111.6 (2)
C18—C19—C14	121.11 (10)	C50—C49—H49A	109.3
C18—C19—H19A	119.4	C48—C49—H49A	109.3
C14—C19—H19A	119.4	C50—C49—H49B	109.3
C21—C20—C25	120.28 (9)	C48—C49—H49B	109.3
C21—C20—H20A	119.9	H49A—C49—H49B	108.0
C25—C20—H20A	119.9	C49—C50—H50A	109.5
C22—C21—C20	119.90 (10)	C49—C50—H50B	109.5
C22—C21—H21A	120.0	H50A—C50—H50B	109.5
C20—C21—H21A	120.0	C49—C50—H50C	109.5
C23—C22—C21	120.80 (11)	H50A—C50—H50C	109.5
C23—C22—Cl3	119.73 (8)	H50B—C50—H50C	109.5
C21—C22—Cl3	119.47 (9)	C47'—C48'—H48C	111.1
C22—C23—C24	119.12 (10)	C49'—C48'—H48C	111.1
C22—C23—H23A	120.4	C47'—C48'—H48D	111.1
C24—C23—H23A	120.4	C49'—C48'—H48D	111.1
C25—C24—C23	120.85 (10)	H48C—C48'—H48D	109.1
C25—C24—H24A	119.6	C50'—C49'—C48'	110.2 (2)
C23—C24—H24A	119.6	C50'—C49'—H49C	109.6
C24—C25—C20	119.03 (10)	C48'—C49'—H49C	109.6
C24—C25—N4	120.78 (9)	C50'—C49'—H49D	109.6
C20—C25—N4	120.14 (8)	C48'—C49'—H49D	109.6
O3—C26—N4	129.04 (10)	H49C—C49'—H49D	108.1
O3—C26—C27	119.72 (8)	C49'—C50'—H50D	109.5
N4—C26—C27	111.24 (8)	C49'—C50'—H50E	109.5
N5—C27—C28	120.25 (10)	H50D—C50'—H50E	109.5
N5—C27—C26	112.65 (8)	C49'—C50'—H50F	109.5
C28—C27—C26	127.10 (9)	H50D—C50'—H50F	109.5
C27—C28—C29	118.89 (9)	H50E—C50'—H50F	109.5
C27—C28—H28A	120.6	N7—C51—H51A	110.7
C29—C28—H28A	120.6	C52—C51—H51A	110.7
C30—C29—C28	120.09 (10)	N7—C51—H51B	110.7
C30—C29—H29A	120.0	C52—C51—H51B	110.7
C28—C29—H29A	120.0	H51A—C51—H51B	108.8
C31—C30—C29	118.49 (11)	C51—C52—H52A	111.4
C31—C30—H30A	120.8	C53—C52—H52A	111.4
C29—C30—H30A	120.8	C51—C52—H52B	111.4
N5—C31—C30	120.18 (8)	C53—C52—H52B	111.3
N5—C31—C32	112.45 (8)	H52A—C52—H52B	109.2
C30—C31—C32	127.37 (10)	C54—C53—H53A	110.6
O4—C32—N6	127.33 (8)	C52—C53—H53A	110.5
O4—C32—C31	121.31 (8)	C54—C53—H53B	110.6
N6—C32—C31	111.35 (8)	C52—C53—H53B	110.6
C38—C33—C34	118.42 (8)	H53A—C53—H53B	108.7
C38—C33—N6	120.95 (8)	C53—C54—H54A	109.5
C34—C33—N6	120.60 (8)	C53—C54—H54B	109.5
C33—C34—C35	120.26 (11)	H54A—C54—H54B	109.5
C33—C34—H34A	119.9	C53—C54—H54C	109.5
C35—C34—H34A	119.9	H54A—C54—H54C	109.5
C36—C35—C34	119.75 (12)	H54B—C54—H54C	109.5
C36—C35—H35A	120.1	C51'—C52'—H52C	109.3
C34—C35—H35A	120.1	C53'—C52'—H52C	109.3
C35—C36—C37	121.31 (11)	C51'—C52'—H52D	109.3
C35—C36—Cl4	119.21 (11)	C53'—C52'—H52D	109.3
C37—C36—Cl4	119.49 (10)	H52C—C52'—H52D	107.9
C36—C37—C38	119.03 (11)	C54'—C53'—H53C	113.7
C36—C37—H37A	120.5	C52'—C53'—H53C	113.7
C38—C37—H37A	120.5	C54'—C53'—H53D	113.7
C33—C38—C37	121.23 (10)	C52'—C53'—H53D	113.8
C33—C38—H38A	119.4	H53C—C53'—H53D	111.0
C37—C38—H38A	119.4	C53'—C54'—H54D	109.5
C47—N7—C39	108.12 (14)	C53'—C54'—H54E	109.5
C43—N7—C39	106.03 (16)	H54D—C54'—H54E	109.5
C51—N7—C39	110.18 (15)	C53'—C54'—H54F	109.5
C40—C39—H39A	106.3	H54D—C54'—H54F	109.5
N7—C39—H39D	106.3	H54E—C54'—H54F	109.5
C40—C39—H39D	106.2	H1WA—O1W—H1WB	106.0

N2—Co1—N1—C7	7.99 (7)	C11—C12—C13—N3	−175.76 (11)
N5—Co1—N1—C7	−170.43 (7)	C13—N3—C14—C15	−123.39 (10)
N6—Co1—N1—C7	−89.06 (7)	Co1—N3—C14—C15	65.49 (10)
N3—Co1—N1—C7	10.71 (14)	C13—N3—C14—C19	57.34 (12)
N4—Co1—N1—C7	107.98 (7)	Co1—N3—C14—C19	−113.78 (9)
N2—Co1—N1—C6	−176.94 (7)	C19—C14—C15—C16	−0.17 (14)
N5—Co1—N1—C6	4.64 (7)	N3—C14—C15—C16	−179.45 (9)
N6—Co1—N1—C6	86.01 (7)	C14—C15—C16—C17	0.04 (16)
N3—Co1—N1—C6	−174.23 (9)	C15—C16—C17—C18	0.48 (16)
N4—Co1—N1—C6	−76.95 (7)	C15—C16—C17—Cl2	−179.95 (8)
N6—Co1—N2—C12	−96.28 (8)	C16—C17—C18—C19	−0.86 (15)
N1—Co1—N2—C12	175.01 (8)	Cl2—C17—C18—C19	179.57 (8)
N3—Co1—N2—C12	−4.17 (7)	C17—C18—C19—C14	0.74 (15)
N4—Co1—N2—C12	83.43 (8)	C15—C14—C19—C18	−0.22 (14)
N6—Co1—N2—C8	83.72 (7)	N3—C14—C19—C18	179.06 (8)
N1—Co1—N2—C8	−4.99 (7)	C25—C20—C21—C22	−0.42 (16)
N3—Co1—N2—C8	175.83 (8)	C20—C21—C22—C23	0.69 (17)
N4—Co1—N2—C8	−96.57 (7)	C20—C21—C22—Cl3	−179.86 (8)
N2—Co1—N3—C13	5.88 (7)	C21—C22—C23—C24	0.00 (17)
N5—Co1—N3—C13	−175.69 (7)	Cl3—C22—C23—C24	−179.44 (9)
N6—Co1—N3—C13	102.44 (7)	C22—C23—C24—C25	−0.99 (17)
N1—Co1—N3—C13	3.17 (15)	C23—C24—C25—C20	1.25 (15)
N4—Co1—N3—C13	−94.72 (7)	C23—C24—C25—N4	−176.15 (9)
N2—Co1—N3—C14	177.28 (8)	C21—C20—C25—C24	−0.55 (14)
N5—Co1—N3—C14	−4.29 (8)	C21—C20—C25—N4	176.88 (9)
N6—Co1—N3—C14	−86.16 (8)	C26—N4—C25—C24	−126.12 (10)
N1—Co1—N3—C14	174.57 (9)	Co1—N4—C25—C24	63.38 (11)
N4—Co1—N3—C14	76.68 (8)	C26—N4—C25—C20	56.50 (12)
N2—Co1—N4—C26	177.41 (7)	Co1—N4—C25—C20	−114.00 (8)
N5—Co1—N4—C26	−0.47 (7)	C25—N4—C26—O3	8.90 (15)
N6—Co1—N4—C26	−3.54 (14)	Co1—N4—C26—O3	−179.75 (9)
N1—Co1—N4—C26	96.04 (7)	C25—N4—C26—C27	−172.24 (7)
N3—Co1—N4—C26	−101.34 (7)	Co1—N4—C26—C27	−0.89 (10)
N2—Co1—N4—C25	−11.81 (7)	C31—N5—C27—C28	0.23 (14)
N5—Co1—N4—C25	170.31 (7)	Co1—N5—C27—C28	176.77 (7)
N6—Co1—N4—C25	167.24 (9)	C31—N5—C27—C26	−179.52 (8)
N1—Co1—N4—C25	−93.18 (7)	Co1—N5—C27—C26	−2.98 (10)
N3—Co1—N4—C25	69.44 (7)	O3—C26—C27—N5	−178.64 (9)
N6—Co1—N5—C27	−178.92 (7)	N4—C26—C27—N5	2.38 (11)
N1—Co1—N5—C27	−90.14 (7)	O3—C26—C27—C28	1.64 (16)
N3—Co1—N5—C27	89.51 (7)	N4—C26—C27—C28	−177.34 (10)
N4—Co1—N5—C27	2.00 (7)	N5—C27—C28—C29	0.35 (15)
N6—Co1—N5—C31	−2.26 (6)	C26—C27—C28—C29	−179.94 (10)
N1—Co1—N5—C31	86.52 (7)	C27—C28—C29—C30	−0.24 (17)
N3—Co1—N5—C31	−93.83 (7)	C28—C29—C30—C31	−0.43 (17)
N4—Co1—N5—C31	178.67 (7)	C27—N5—C31—C30	−0.92 (13)
N2—Co1—N6—C32	−175.47 (6)	Co1—N5—C31—C30	−177.48 (7)
N5—Co1—N6—C32	2.41 (6)	C27—N5—C31—C32	178.30 (8)
N1—Co1—N6—C32	−94.61 (6)	Co1—N5—C31—C32	1.74 (10)
N3—Co1—N6—C32	102.68 (6)	C29—C30—C31—N5	1.00 (15)
N4—Co1—N6—C32	5.47 (14)	C29—C30—C31—C32	−178.09 (10)
N2—Co1—N6—C33	0.00 (7)	C33—N6—C32—O4	3.36 (14)
N5—Co1—N6—C33	177.88 (7)	Co1—N6—C32—O4	179.15 (8)
N1—Co1—N6—C33	80.86 (7)	C33—N6—C32—C31	−177.85 (7)
N3—Co1—N6—C33	−81.85 (7)	Co1—N6—C32—C31	−2.06 (9)
N4—Co1—N6—C33	−179.05 (9)	N5—C31—C32—O4	179.17 (8)
C6—C1—C2—C3	−0.73 (14)	C30—C31—C32—O4	−1.68 (15)
C1—C2—C3—C4	−0.34 (15)	N5—C31—C32—N6	0.30 (11)
C1—C2—C3—Cl1	178.13 (7)	C30—C31—C32—N6	179.45 (9)
C2—C3—C4—C5	0.52 (15)	C32—N6—C33—C38	76.15 (12)
Cl1—C3—C4—C5	−177.96 (8)	Co1—N6—C33—C38	−99.22 (11)
C3—C4—C5—C6	0.38 (15)	C32—N6—C33—C34	−105.87 (11)
C4—C5—C6—C1	−1.41 (13)	Co1—N6—C33—C34	78.76 (11)
C4—C5—C6—N1	179.90 (8)	C38—C33—C34—C35	0.43 (17)
C2—C1—C6—C5	1.60 (13)	N6—C33—C34—C35	−177.60 (11)
C2—C1—C6—N1	−179.74 (8)	C33—C34—C35—C36	−0.1 (2)
C7—N1—C6—C5	−106.56 (10)	C34—C35—C36—C37	0.1 (2)
Co1—N1—C6—C5	78.50 (10)	C34—C35—C36—Cl4	179.80 (11)
C7—N1—C6—C1	74.79 (11)	C35—C36—C37—C38	−0.4 (2)
Co1—N1—C6—C1	−100.15 (8)	Cl4—C36—C37—C38	179.82 (10)
C6—N1—C7—O1	−2.33 (15)	C34—C33—C38—C37	−0.82 (17)
Co1—N1—C7—O1	173.08 (8)	N6—C33—C38—C37	177.20 (11)
C6—N1—C7—C8	175.64 (8)	C36—C37—C38—C33	0.8 (2)
Co1—N1—C7—C8	−8.95 (10)	C47—N7—C39—C40	179.0 (2)
C12—N2—C8—C9	−0.64 (15)	C43—N7—C39—C40	52.9 (2)
Co1—N2—C8—C9	179.36 (8)	C51—N7—C39—C40	−40.8 (3)
C12—N2—C8—C7	−178.47 (9)	N7—C39—C40—C41	151.8 (2)
Co1—N2—C8—C7	1.53 (11)	C39—C40—C41—C42	84.6 (4)
O1—C7—C8—N2	−176.91 (9)	C51'—N7—C39'—C40'	−75.94 (19)
N1—C7—C8—N2	4.97 (11)	C39'—C40'—C41'—C42'	−80.1 (3)
O1—C7—C8—C9	5.44 (16)	C47—N7—C43—C44	−58.2 (3)
N1—C7—C8—C9	−172.69 (10)	C51—N7—C43—C44	172.8 (2)
N2—C8—C9—C10	0.15 (16)	C39—N7—C43—C44	62.4 (2)
C7—C8—C9—C10	177.64 (10)	N7—C43—C44—C45	−170.9 (3)
C8—C9—C10—C11	0.20 (18)	C43—C44—C45—C46	175.4 (3)
C9—C10—C11—C12	−0.07 (19)	C43'—C44'—C45'—C46'	−175.9 (3)
C8—N2—C12—C11	0.78 (15)	C43—N7—C47—C48	−59.3 (2)
Co1—N2—C12—C11	−179.22 (8)	C51—N7—C47—C48	48.7 (2)
C8—N2—C12—C13	−178.12 (9)	C39—N7—C47—C48	−178.77 (15)
Co1—N2—C12—C13	1.88 (11)	N7—C47—C48—C49	−171.93 (17)
C10—C11—C12—N2	−0.41 (17)	C47—C48—C49—C50	−173.65 (19)
C10—C11—C12—C13	178.30 (11)	C47'—C48'—C49'—C50'	−175.56 (18)
C14—N3—C13—O2	3.16 (16)	C47—N7—C51—C52	64.6 (3)
Co1—N3—C13—O2	175.25 (9)	C43—N7—C51—C52	−173.5 (2)
C14—N3—C13—C12	−178.34 (8)	C39—N7—C51—C52	−67.1 (2)
Co1—N3—C13—C12	−6.26 (11)	N7—C51—C52—C53	−160.1 (2)
N2—C12—C13—O2	−178.35 (9)	C51—C52—C53—C54	168.3 (3)
C11—C12—C13—O2	2.86 (18)	C51'—C52'—C53'—C54'	−89.5 (3)
N2—C12—C13—N3	3.03 (13)

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1WA···O4ⁱ	0.86	1.99	2.8487 (11)	177.4
O1W—H1WB···O1	0.86	2.00	2.8588 (12)	173.8

Symmetry code: (i) −x+1, −y+1, −z.

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