Dipotassium hexakis({2,2'-[ethane-1,2-diylbis(nitrilo­methyl­idyne)]diphenolato}nickel(II)) tetracyano­nickelate(II) methanol hexasolvate dihydrate

In the crystal structure of the title compound, K₂[Ni(C₁₆H₁₄N₂O₂)]₆[Ni(CN)₄]·6CH₃OH·2H₂O, at 180 K, the nickel(II)-Schiff base units form dimeric associations across inversion centres. The K⁺ cations occupy distorted octahedral sites surrounded by O atoms of the nickel(II)-Schiff base units, and the centrosymmetric [Ni(CN)₄]^2- anions participate in a two-dimensional hydrogen-bond network that includes the uncoordinated methanol and water molecules.

Key indicators

• Single-crystal X-ray study
• T = 180 K
• Mean [sigma](C-C) = 0.010 Å
• R factor = 0.055
• wR factor = 0.145
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.71 Deg.

Author Response: a combination of a relatively small crystal and a relatively large unit cell gave weak diffraction. The shell 0.90-0.85 /%A has mean I/\s(I) ca. 1 and R(sigma) 0.99. A resolution cut-off of 0.85 \%A has been applied - even this is perhaps a little optimistic... A note to this effect is placed in the Experimental Section.

Alert level B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H2S3   ..  H3S1    ..       2.02 Ang.

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.149
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5882
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15
PLAT023_ALERT_3_C Resolution (too) Low [sin(th)/Lambda < 0.6].....      24.71 Deg.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          7
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          9
PLAT731_ALERT_1_C Bond    Calc   1.383(19), Rep    1.382(9) ......       2.11 su-Rat
              O3S  -C3S     1.555   1.555

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

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

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Computing details

Data collection: APEX2 (Bruker-Nonius, 2004); cell refinement: SAINT (Bruker, 2003); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Dipotassium hexakis({2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}nickel(II)) tetracyanonickel(II) methanol hexasolvate dihydrate

Crystal data

K2[Ni(C16H14N2O2)]6[Ni(CN)4]·6CH4O·2H2O	F(000) = 5016
Mr = 2419.29	Dx = 1.520 Mg m^−3
Orthorhombic, Pbca	Mo Kα radiation, λ = 0.7107 Å
Hall symbol: -P 2ac 2ab	Cell parameters from 3789 reflections
a = 14.3214 (14) Å	θ = 2.7–19.7°
b = 24.855 (2) Å	µ = 1.38 mm^−1
c = 29.709 (3) Å	T = 180 K
V = 10575.3 (16) Å^3	Lath, orange
Z = 4	0.25 × 0.06 × 0.02 mm

Data collection

Bruker-Nonius X8 APEXII CCD diffractometer	8982 independent reflections
Radiation source: fine-focus sealed tube	4508 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.149
thin–slice ω and φ scans	θmax = 24.7°, θmin = 3.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	h = −16→16
Tmin = 0.718, Tmax = 0.973	k = −29→27
67154 measured reflections	l = −34→34

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)] = 0.055	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.145	H-atom parameters constrained
S = 1.00	w = 1/[σ^2(Fo^2) + (0.0539P)^2 + 17.6992P] where P = (Fo^2 + 2Fc^2)/3
8982 reflections	(Δ/σ)max < 0.001
647 parameters	Δρmax = 1.03 e Å^−3
3 restraints	Δρmin = −0.63 e Å^−3

Special details

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

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

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

	x	y	z	Uiso*/Ueq
K1	−0.04691 (9)	−0.01172 (6)	0.15097 (4)	0.0336 (4)
Ni1	0.05630 (5)	0.01433 (3)	0.04774 (3)	0.0290 (2)
Ni2	0.07869 (5)	0.02058 (3)	0.25484 (3)	0.0304 (2)
Ni3	−0.20086 (5)	−0.02070 (3)	0.24059 (3)	0.0345 (2)
Ni4	0.0000	0.0000	0.5000	0.0481 (4)
O1	−0.0675 (3)	0.02337 (15)	0.06400 (13)	0.0324 (10)
O2	0.0470 (3)	−0.05040 (15)	0.07833 (13)	0.0310 (10)
O3	0.0375 (3)	−0.04314 (16)	0.22947 (13)	0.0338 (11)
O4	0.0840 (3)	0.04543 (16)	0.19618 (13)	0.0327 (11)
O5	−0.2055 (3)	−0.05522 (18)	0.18514 (13)	0.0362 (11)
O6	−0.1631 (3)	0.03845 (17)	0.20747 (14)	0.0365 (11)
N2	0.1818 (4)	0.0072 (2)	0.03556 (16)	0.0330 (13)
N1	0.0629 (4)	0.0785 (2)	0.01686 (16)	0.0302 (13)
N3	0.0790 (3)	−0.0059 (2)	0.31277 (17)	0.0333 (13)
N4	0.1136 (3)	0.0851 (2)	0.28007 (17)	0.0300 (13)
N5	−0.2449 (4)	−0.0788 (2)	0.27213 (17)	0.0356 (14)
N6	−0.1854 (4)	0.0125 (2)	0.29566 (17)	0.0386 (14)
N7	0.0560 (5)	−0.0659 (3)	0.5807 (3)	0.073 (2)
N8	0.0181 (5)	−0.0987 (3)	0.4428 (2)	0.079 (2)
C1	−0.1214 (5)	0.0659 (3)	0.0563 (2)	0.0327 (16)
C2	−0.2154 (5)	0.0631 (3)	0.0696 (2)	0.0385 (17)
H2A	−0.2387	0.0312	0.0832	0.046*
C3	−0.2739 (5)	0.1062 (3)	0.0630 (2)	0.0461 (19)
H3A	−0.3373	0.1035	0.0721	0.055*
C4	−0.2428 (5)	0.1532 (3)	0.0435 (2)	0.050 (2)
H4A	−0.2836	0.1831	0.0401	0.060*
C5	−0.1518 (5)	0.1561 (3)	0.0292 (2)	0.0420 (18)
H5A	−0.1303	0.1881	0.0152	0.050*
C6	−0.0895 (5)	0.1127 (2)	0.0348 (2)	0.0313 (16)
C7	0.0009 (5)	0.1158 (3)	0.01513 (19)	0.0339 (16)
H7A	0.0166	0.1479	−0.0005	0.041*
C8	0.1495 (5)	0.0839 (3)	−0.0104 (2)	0.0385 (17)
H8A	0.1653	0.1223	−0.0148	0.046*
H8B	0.1412	0.0670	−0.0403	0.046*
C9	0.2250 (5)	0.0559 (3)	0.0155 (2)	0.0426 (18)
H9A	0.2770	0.0457	−0.0048	0.051*
H9B	0.2498	0.0797	0.0394	0.051*
C10	0.2341 (5)	−0.0335 (3)	0.0442 (2)	0.0371 (17)
H10A	0.2981	−0.0310	0.0361	0.045*
C11	0.2032 (4)	−0.0829 (2)	0.0652 (2)	0.0318 (16)
C12	0.2670 (5)	−0.1251 (3)	0.0700 (2)	0.0434 (18)
H12A	0.3296	−0.1200	0.0603	0.052*
C13	0.2417 (6)	−0.1733 (3)	0.0882 (2)	0.051 (2)
H13A	0.2856	−0.2017	0.0911	0.062*
C14	0.1497 (5)	−0.1798 (3)	0.1025 (2)	0.048 (2)
H14A	0.1308	−0.2131	0.1152	0.057*
C15	0.0858 (5)	−0.1387 (3)	0.0985 (2)	0.0408 (18)
H15A	0.0235	−0.1444	0.1084	0.049*
C16	0.1104 (5)	−0.0888 (2)	0.0803 (2)	0.0298 (16)
C17	0.0133 (4)	−0.0874 (3)	0.2500 (2)	0.0339 (16)
C18	−0.0139 (4)	−0.1321 (3)	0.2247 (2)	0.0394 (18)
H18A	−0.0123	−0.1301	0.1928	0.047*
C19	−0.0429 (5)	−0.1790 (3)	0.2451 (3)	0.050 (2)
H19A	−0.0616	−0.2085	0.2268	0.060*
C20	−0.0455 (5)	−0.1843 (3)	0.2921 (3)	0.059 (2)
H20A	−0.0667	−0.2165	0.3060	0.070*
C21	−0.0163 (5)	−0.1414 (3)	0.3172 (3)	0.052 (2)
H21A	−0.0163	−0.1442	0.3491	0.063*
C22	0.0135 (5)	−0.0937 (3)	0.2971 (2)	0.0412 (18)
C23	0.0494 (4)	−0.0521 (3)	0.3263 (2)	0.0395 (18)
H23A	0.0513	−0.0593	0.3577	0.047*
C24	0.1256 (5)	0.0299 (3)	0.3454 (2)	0.0378 (17)
H24A	0.1936	0.0227	0.3460	0.045*
H24B	0.1002	0.0242	0.3760	0.045*
C25	0.1070 (5)	0.0866 (3)	0.3300 (2)	0.0431 (19)
H25A	0.0440	0.0984	0.3396	0.052*
H25B	0.1538	0.1116	0.3427	0.052*
C26	0.1374 (4)	0.1281 (3)	0.2597 (2)	0.0371 (17)
H26A	0.1536	0.1582	0.2778	0.045*
C27	0.1417 (4)	0.1349 (2)	0.2117 (2)	0.0308 (16)
C28	0.1739 (5)	0.1830 (3)	0.1939 (3)	0.0465 (19)
H28A	0.1920	0.2110	0.2138	0.056*
C29	0.1803 (5)	0.1914 (3)	0.1483 (3)	0.053 (2)
H29A	0.2019	0.2248	0.1368	0.064*
C30	0.1546 (5)	0.1502 (3)	0.1196 (3)	0.055 (2)
H30A	0.1594	0.1553	0.0880	0.066*
C31	0.1225 (5)	0.1025 (3)	0.1359 (2)	0.0455 (19)
H31A	0.1045	0.0751	0.1154	0.055*
C32	0.1153 (5)	0.0925 (3)	0.1828 (2)	0.0355 (17)
C33	−0.2230 (5)	−0.1069 (3)	0.1782 (2)	0.0384 (17)
C34	−0.2098 (6)	−0.1269 (3)	0.1338 (3)	0.062 (2)
H34A	−0.1908	−0.1030	0.1105	0.074*
C35	−0.2241 (6)	−0.1802 (4)	0.1241 (3)	0.078 (3)
H35A	−0.2131	−0.1930	0.0944	0.094*
C36	−0.2547 (6)	−0.2162 (3)	0.1572 (3)	0.072 (3)
H36A	−0.2658	−0.2529	0.1504	0.086*
C37	−0.2681 (5)	−0.1968 (3)	0.1996 (3)	0.055 (2)
H37A	−0.2884	−0.2209	0.2223	0.066*
C38	−0.2532 (4)	−0.1431 (3)	0.2109 (2)	0.0380 (17)
C39	−0.2640 (4)	−0.1263 (3)	0.2567 (2)	0.0415 (17)
H39A	−0.2871	−0.1522	0.2775	0.050*
C40	−0.2662 (5)	−0.0667 (3)	0.3198 (2)	0.054 (2)
H40A	−0.2564	−0.0992	0.3385	0.065*
H40B	−0.3322	−0.0554	0.3229	0.065*
C41	−0.2032 (5)	−0.0229 (3)	0.3348 (2)	0.051 (2)
H41A	−0.2327	−0.0022	0.3595	0.062*
H41B	−0.1437	−0.0382	0.3461	0.062*
C42	−0.1582 (5)	0.0609 (3)	0.3029 (2)	0.0427 (18)
H42A	−0.1529	0.0720	0.3334	0.051*
C43	−0.1349 (4)	0.1002 (3)	0.2689 (2)	0.0400 (18)
C44	−0.1078 (5)	0.1522 (3)	0.2820 (3)	0.050 (2)
H44A	−0.1045	0.1611	0.3131	0.060*
C45	−0.0863 (5)	0.1900 (3)	0.2503 (3)	0.054 (2)
H45A	−0.0674	0.2251	0.2592	0.065*
C46	−0.0923 (5)	0.1769 (3)	0.2049 (3)	0.053 (2)
H46A	−0.0778	0.2036	0.1830	0.064*
C47	−0.1187 (5)	0.1265 (3)	0.1908 (3)	0.0455 (19)
H47A	−0.1230	0.1190	0.1595	0.055*
C48	−0.1396 (4)	0.0855 (3)	0.2227 (2)	0.0364 (17)
C49	0.0338 (5)	−0.0402 (3)	0.5502 (3)	0.053 (2)
C50	0.0114 (6)	−0.0605 (3)	0.4638 (3)	0.056 (2)
O1W	0.1292 (4)	0.2279 (2)	−0.0017 (2)	0.104 (2)*
H1W	0.0987	0.2466	0.0166	0.156*
H2W	0.1813	0.2186	0.0091	0.156*
O1S	0.4256 (5)	0.1772 (3)	0.1002 (2)	0.111 (2)*
H1S	0.4305	0.1442	0.0944	0.166*
C1S	0.5156 (7)	0.2043 (5)	0.0906 (4)	0.149 (5)*
H1S1	0.5030	0.2404	0.0790	0.223*
H1S2	0.5506	0.1837	0.0681	0.223*
H1S3	0.5525	0.2069	0.1183	0.223*
O2S	0.0287 (6)	0.2894 (3)	0.0592 (3)	0.162 (3)*
H2S	0.0148	0.3222	0.0586	0.242*
C2S	−0.0261 (6)	0.2614 (3)	0.0907 (3)	0.082 (3)*
H2S1	−0.0082	0.2718	0.1214	0.123*
H2S2	−0.0155	0.2228	0.0866	0.123*
H2S3	−0.0923	0.2696	0.0859	0.123*
O3S	0.2879 (8)	0.2001 (4)	0.0315 (4)	0.187 (4)*
H3S	0.3282	0.1932	0.0512	0.281*
C3S	0.3509 (11)	0.1897 (6)	−0.0027 (5)	0.211 (7)*
H3S1	0.3408	0.2153	−0.0273	0.317*
H3S2	0.3412	0.1530	−0.0138	0.317*
H3S3	0.4148	0.1933	0.0086	0.317*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
K1	0.0346 (8)	0.0429 (9)	0.0232 (7)	−0.0027 (7)	0.0006 (6)	0.0039 (7)
Ni1	0.0343 (5)	0.0302 (5)	0.0226 (4)	−0.0013 (4)	0.0010 (4)	0.0030 (4)
Ni2	0.0302 (4)	0.0365 (5)	0.0245 (4)	−0.0002 (4)	−0.0027 (4)	−0.0003 (4)
Ni3	0.0310 (5)	0.0436 (5)	0.0288 (5)	0.0009 (4)	0.0042 (4)	0.0064 (4)
Ni4	0.0381 (8)	0.0612 (9)	0.0449 (8)	−0.0038 (6)	0.0058 (7)	−0.0118 (7)
O1	0.038 (3)	0.031 (2)	0.029 (2)	0.003 (2)	0.004 (2)	0.008 (2)
O2	0.036 (3)	0.031 (2)	0.027 (3)	0.003 (2)	0.002 (2)	0.006 (2)
O3	0.042 (3)	0.034 (3)	0.025 (2)	−0.004 (2)	−0.007 (2)	0.004 (2)
O4	0.038 (3)	0.035 (3)	0.025 (2)	−0.005 (2)	0.000 (2)	0.000 (2)
O5	0.039 (3)	0.048 (3)	0.022 (2)	−0.005 (2)	0.003 (2)	0.005 (2)
O6	0.042 (3)	0.040 (3)	0.027 (3)	0.001 (2)	0.007 (2)	0.009 (2)
N2	0.036 (3)	0.038 (3)	0.025 (3)	−0.001 (3)	0.003 (2)	−0.002 (3)
N1	0.032 (3)	0.035 (3)	0.023 (3)	−0.003 (3)	−0.001 (3)	0.002 (3)
N3	0.022 (3)	0.049 (4)	0.029 (3)	0.003 (3)	−0.005 (2)	0.000 (3)
N4	0.029 (3)	0.035 (3)	0.026 (3)	0.001 (2)	−0.004 (3)	−0.003 (3)
N5	0.031 (3)	0.046 (4)	0.030 (3)	−0.001 (3)	0.004 (3)	0.005 (3)
N6	0.034 (3)	0.048 (4)	0.034 (3)	0.000 (3)	0.006 (3)	0.002 (3)
N7	0.063 (5)	0.100 (6)	0.055 (5)	0.019 (4)	0.014 (4)	−0.002 (5)
N8	0.079 (6)	0.082 (6)	0.076 (6)	0.009 (4)	−0.002 (4)	−0.025 (5)
C1	0.046 (4)	0.036 (4)	0.016 (4)	0.005 (3)	0.001 (3)	0.002 (3)
C2	0.036 (4)	0.051 (5)	0.028 (4)	0.005 (3)	0.005 (3)	0.008 (3)
C3	0.047 (5)	0.060 (5)	0.032 (4)	0.011 (4)	0.005 (4)	0.007 (4)
C4	0.050 (5)	0.055 (5)	0.046 (5)	0.023 (4)	0.001 (4)	0.001 (4)
C5	0.059 (5)	0.033 (4)	0.034 (4)	0.003 (4)	−0.010 (4)	0.004 (3)
C6	0.039 (4)	0.031 (4)	0.024 (4)	−0.001 (3)	−0.005 (3)	−0.002 (3)
C7	0.045 (5)	0.035 (4)	0.022 (4)	−0.010 (4)	−0.007 (3)	0.006 (3)
C8	0.046 (5)	0.037 (4)	0.033 (4)	−0.002 (3)	0.002 (4)	0.007 (3)
C9	0.036 (4)	0.052 (5)	0.040 (4)	−0.008 (3)	0.009 (4)	0.004 (4)
C10	0.031 (4)	0.050 (5)	0.030 (4)	0.001 (3)	−0.001 (3)	−0.007 (3)
C11	0.036 (4)	0.033 (4)	0.026 (4)	−0.003 (3)	−0.007 (3)	−0.004 (3)
C12	0.042 (4)	0.047 (5)	0.041 (4)	0.010 (4)	0.000 (4)	−0.002 (4)
C13	0.062 (6)	0.036 (4)	0.056 (5)	0.005 (4)	−0.006 (4)	−0.001 (4)
C14	0.061 (6)	0.033 (4)	0.049 (5)	0.001 (4)	−0.013 (4)	0.008 (4)
C15	0.048 (5)	0.039 (4)	0.035 (4)	−0.001 (4)	−0.006 (4)	−0.003 (3)
C16	0.042 (4)	0.030 (4)	0.017 (4)	−0.004 (3)	−0.001 (3)	−0.001 (3)
C17	0.028 (4)	0.037 (4)	0.037 (4)	0.002 (3)	−0.002 (3)	0.007 (4)
C18	0.036 (4)	0.036 (4)	0.047 (4)	−0.005 (3)	−0.008 (4)	0.004 (4)
C19	0.049 (5)	0.034 (4)	0.068 (6)	0.001 (3)	−0.015 (4)	0.006 (4)
C20	0.064 (6)	0.047 (5)	0.064 (6)	−0.007 (4)	−0.011 (5)	0.015 (5)
C21	0.057 (5)	0.045 (5)	0.054 (5)	−0.004 (4)	−0.001 (4)	0.021 (4)
C22	0.038 (4)	0.037 (4)	0.048 (5)	0.001 (3)	−0.004 (4)	0.014 (4)
C23	0.038 (4)	0.047 (5)	0.033 (4)	0.005 (4)	0.007 (3)	0.010 (4)
C24	0.035 (4)	0.057 (5)	0.021 (4)	0.001 (3)	−0.003 (3)	−0.003 (4)
C25	0.049 (5)	0.054 (5)	0.026 (4)	0.002 (4)	0.001 (3)	−0.012 (4)
C26	0.031 (4)	0.038 (4)	0.042 (5)	0.007 (3)	−0.010 (3)	−0.005 (4)
C27	0.026 (4)	0.026 (4)	0.040 (4)	0.004 (3)	−0.003 (3)	0.002 (3)
C28	0.048 (5)	0.034 (4)	0.057 (5)	−0.002 (4)	−0.013 (4)	0.002 (4)
C29	0.060 (5)	0.043 (5)	0.056 (5)	−0.011 (4)	0.004 (4)	0.025 (4)
C30	0.063 (6)	0.053 (5)	0.049 (5)	−0.011 (4)	0.002 (4)	0.004 (4)
C31	0.064 (5)	0.036 (4)	0.036 (5)	−0.009 (4)	0.001 (4)	0.003 (4)
C32	0.038 (4)	0.037 (4)	0.032 (4)	0.001 (3)	0.003 (3)	0.003 (4)
C33	0.037 (4)	0.043 (5)	0.035 (4)	−0.003 (3)	0.001 (3)	0.003 (4)
C34	0.083 (7)	0.060 (6)	0.041 (5)	−0.023 (5)	0.000 (5)	0.002 (4)
C35	0.105 (8)	0.074 (7)	0.056 (6)	−0.027 (6)	0.006 (6)	−0.017 (5)
C36	0.091 (7)	0.052 (6)	0.072 (7)	−0.029 (5)	−0.006 (6)	−0.007 (5)
C37	0.060 (5)	0.057 (6)	0.049 (5)	−0.024 (4)	−0.002 (4)	0.007 (4)
C38	0.028 (4)	0.050 (5)	0.036 (4)	−0.011 (3)	0.004 (3)	0.007 (4)
C39	0.032 (4)	0.050 (5)	0.042 (5)	−0.004 (3)	0.006 (4)	0.012 (4)
C40	0.055 (5)	0.073 (6)	0.035 (5)	−0.005 (4)	0.013 (4)	0.008 (4)
C41	0.059 (5)	0.070 (6)	0.025 (4)	0.005 (4)	0.003 (4)	0.003 (4)
C42	0.035 (4)	0.059 (5)	0.034 (4)	0.011 (4)	0.002 (3)	−0.011 (4)
C43	0.026 (4)	0.043 (5)	0.050 (5)	0.009 (3)	−0.001 (3)	−0.003 (4)
C44	0.038 (5)	0.048 (5)	0.064 (6)	0.005 (4)	−0.003 (4)	−0.015 (5)
C45	0.040 (4)	0.040 (5)	0.083 (7)	0.003 (3)	0.006 (5)	0.002 (5)
C46	0.056 (5)	0.041 (5)	0.062 (6)	0.015 (4)	0.006 (4)	0.012 (4)
C47	0.044 (5)	0.034 (4)	0.059 (5)	0.004 (4)	0.000 (4)	0.007 (4)
C48	0.027 (4)	0.035 (4)	0.047 (5)	0.008 (3)	0.008 (3)	0.004 (4)
C49	0.039 (5)	0.065 (6)	0.054 (6)	−0.001 (4)	0.013 (4)	−0.011 (5)
C50	0.054 (5)	0.065 (6)	0.050 (5)	0.002 (4)	−0.002 (4)	−0.011 (5)

Geometric parameters (Å, º)

K1—O6	2.672 (4)	C18—C19	1.377 (8)
K1—O4	2.708 (4)	C18—H18A	0.950
K1—O5	2.713 (4)	C19—C20	1.404 (10)
K1—O2	2.719 (4)	C19—H19A	0.950
K1—O3	2.741 (4)	C20—C21	1.365 (10)
K1—O1	2.743 (4)	C20—H20A	0.950
Ni1—N2	1.842 (5)	C21—C22	1.395 (9)
Ni1—N1	1.842 (5)	C21—H21A	0.950
Ni1—O1	1.851 (4)	C22—C23	1.446 (9)
Ni1—O2	1.852 (4)	C23—H23A	0.950
Ni2—N4	1.840 (5)	C24—C25	1.505 (8)
Ni2—N3	1.843 (5)	C24—H24A	0.990
Ni2—O4	1.850 (4)	C24—H24B	0.990
Ni2—O3	1.851 (4)	C25—H25A	0.990
Ni3—N5	1.833 (5)	C25—H25B	0.990
Ni3—N6	1.846 (5)	C26—C27	1.437 (9)
Ni3—O6	1.850 (4)	C26—H26A	0.950
Ni3—O5	1.859 (4)	C27—C28	1.387 (8)
Ni4—C50	1.855 (8)	C27—C32	1.411 (8)
Ni4—C50^i	1.855 (9)	C28—C29	1.372 (9)
Ni4—C49^i	1.858 (9)	C28—H28A	0.950
Ni4—C49	1.858 (9)	C29—C30	1.383 (9)
O1—C1	1.328 (7)	C29—H29A	0.950
O2—C16	1.318 (7)	C30—C31	1.361 (9)
O3—C17	1.305 (7)	C30—H30A	0.950
O4—C32	1.314 (7)	C31—C32	1.418 (9)
O5—C33	1.324 (7)	C31—H31A	0.950
O6—C48	1.299 (7)	C33—C38	1.393 (8)
N2—C10	1.284 (7)	C33—C34	1.424 (10)
N2—C9	1.485 (7)	C34—C35	1.372 (10)
N1—C7	1.285 (7)	C34—H34A	0.950
N1—C8	1.488 (8)	C35—C36	1.399 (10)
N3—C23	1.287 (7)	C35—H35A	0.950
N3—C24	1.476 (7)	C36—C37	1.360 (10)
N4—C26	1.274 (7)	C36—H36A	0.950
N4—C25	1.486 (8)	C37—C38	1.394 (9)
N5—C39	1.298 (8)	C37—H37A	0.950
N5—C40	1.479 (8)	C38—C39	1.429 (9)
N6—C42	1.283 (8)	C39—H39A	0.950
N6—C41	1.482 (8)	C40—C41	1.484 (9)
N7—C49	1.155 (9)	C40—H40A	0.990
N8—C50	1.141 (8)	C40—H40B	0.990
C1—C6	1.403 (8)	C41—H41A	0.990
C1—C2	1.405 (8)	C41—H41B	0.990
C2—C3	1.374 (8)	C42—C43	1.443 (9)
C2—H2A	0.950	C42—H42A	0.950
C3—C4	1.377 (9)	C43—C44	1.405 (9)
C3—H3A	0.950	C43—C48	1.422 (9)
C4—C5	1.373 (9)	C44—C45	1.366 (10)
C4—H4A	0.950	C44—H44A	0.950
C5—C6	1.410 (9)	C45—C46	1.391 (10)
C5—H5A	0.950	C45—H45A	0.950
C6—C7	1.422 (9)	C46—C47	1.374 (9)
C7—H7A	0.950	C46—H46A	0.950
C8—C9	1.499 (8)	C47—C48	1.423 (9)
C8—H8A	0.990	C47—H47A	0.950
C8—H8B	0.990	O1W—H1W	0.84
C9—H9A	0.990	O1W—H2W	0.84
C9—H9B	0.990	O1S—C1S	1.483 (8)
C10—C11	1.446 (8)	O1S—H1S	0.84
C10—H10A	0.950	C1S—H1S1	0.980
C11—C12	1.398 (8)	C1S—H1S2	0.980
C11—C16	1.410 (8)	C1S—H1S3	0.980
C12—C13	1.365 (9)	O2S—C2S	1.405 (7)
C12—H12A	0.950	O2S—H2S	0.84
C13—C14	1.392 (9)	C2S—H2S1	0.980
C13—H13A	0.950	C2S—H2S2	0.980
C14—C15	1.376 (9)	C2S—H2S3	0.980
C14—H14A	0.950	O3S—C3S	1.382 (9)
C15—C16	1.401 (8)	O3S—H3S	0.84
C15—H15A	0.950	C3S—H3S1	0.980
C17—C18	1.397 (8)	C3S—H3S2	0.980
C17—C22	1.407 (9)	C3S—H3S3	0.980
O6—K1—O4	82.80 (13)	C18—C17—C22	116.6 (6)
O6—K1—O5	55.23 (14)	C19—C18—C17	121.4 (7)
O4—K1—O5	127.09 (13)	C19—C18—H18A	119.3
O6—K1—O2	166.34 (13)	C17—C18—H18A	119.3
O4—K1—O2	103.69 (13)	C18—C19—C20	121.6 (7)
O5—K1—O2	124.78 (13)	C18—C19—H19A	119.2
O6—K1—O3	82.71 (13)	C20—C19—H19A	119.2
O4—K1—O3	54.70 (12)	C21—C20—C19	117.5 (7)
O5—K1—O3	86.41 (13)	C21—C20—H20A	121.3
O2—K1—O3	110.89 (13)	C19—C20—H20A	121.3
O6—K1—O1	112.12 (13)	C20—C21—C22	121.6 (8)
O4—K1—O1	112.00 (13)	C20—C21—H21A	119.2
O5—K1—O1	112.92 (13)	C22—C21—H21A	119.2
O2—K1—O1	54.38 (12)	C21—C22—C17	121.3 (7)
O3—K1—O1	159.98 (13)	C21—C22—C23	117.4 (7)
N2—Ni1—N1	86.3 (2)	C17—C22—C23	121.2 (6)
N2—Ni1—O1	175.9 (2)	N3—C23—C22	124.5 (6)
N1—Ni1—O1	94.2 (2)	N3—C23—H23A	117.7
N2—Ni1—O2	94.7 (2)	C22—C23—H23A	117.7
N1—Ni1—O2	178.7 (2)	N3—C24—C25	106.5 (5)
O1—Ni1—O2	84.76 (17)	N3—C24—H24A	110.4
N4—Ni2—N3	86.0 (2)	C25—C24—H24A	110.4
N4—Ni2—O4	94.7 (2)	N3—C24—H24B	110.4
N3—Ni2—O4	177.1 (2)	C25—C24—H24B	110.4
N4—Ni2—O3	177.2 (2)	H24A—C24—H24B	108.6
N3—Ni2—O3	94.3 (2)	N4—C25—C24	105.6 (5)
O4—Ni2—O3	85.14 (18)	N4—C25—H25A	110.6
N5—Ni3—N6	86.6 (2)	C24—C25—H25A	110.6
N5—Ni3—O6	176.8 (2)	N4—C25—H25B	110.6
N6—Ni3—O6	94.6 (2)	C24—C25—H25B	110.6
N5—Ni3—O5	94.4 (2)	H25A—C25—H25B	108.7
N6—Ni3—O5	175.1 (2)	N4—C26—C27	125.5 (6)
O6—Ni3—O5	84.60 (19)	N4—C26—H26A	117.2
C50—Ni4—C50^i	180.0	C27—C26—H26A	117.2
C50—Ni4—C49^i	89.6 (3)	C28—C27—C32	120.0 (6)
C50^i—Ni4—C49^i	90.4 (3)	C28—C27—C26	119.6 (6)
C50—Ni4—C49	90.4 (3)	C32—C27—C26	120.3 (6)
C50^i—Ni4—C49	89.6 (3)	C29—C28—C27	122.0 (7)
C49^i—Ni4—C49	180.0	C29—C28—H28A	119.0
C1—O1—Ni1	127.5 (4)	C27—C28—H28A	119.0
C1—O1—K1	118.5 (3)	C28—C29—C30	118.5 (7)
Ni1—O1—K1	96.00 (16)	C28—C29—H29A	120.7
C16—O2—Ni1	126.9 (4)	C30—C29—H29A	120.7
C16—O2—K1	124.2 (3)	C31—C30—C29	121.1 (7)
Ni1—O2—K1	96.77 (16)	C31—C30—H30A	119.5
C17—O3—Ni2	128.0 (4)	C29—C30—H30A	119.5
C17—O3—K1	121.4 (4)	C30—C31—C32	121.8 (7)
Ni2—O3—K1	104.07 (17)	C30—C31—H31A	119.1
C32—O4—Ni2	126.6 (4)	C32—C31—H31A	119.1
C32—O4—K1	123.6 (4)	O4—C32—C27	124.9 (6)
Ni2—O4—K1	105.28 (17)	O4—C32—C31	118.5 (6)
C33—O5—Ni3	126.3 (4)	C27—C32—C31	116.6 (6)
C33—O5—K1	119.1 (4)	O5—C33—C38	125.2 (6)
Ni3—O5—K1	96.75 (17)	O5—C33—C34	117.2 (6)
C48—O6—Ni3	127.3 (4)	C38—C33—C34	117.5 (6)
C48—O6—K1	118.6 (4)	C35—C34—C33	120.8 (7)
Ni3—O6—K1	98.36 (18)	C35—C34—H34A	119.6
C10—N2—C9	118.7 (5)	C33—C34—H34A	119.6
C10—N2—Ni1	127.3 (5)	C34—C35—C36	121.1 (8)
C9—N2—Ni1	114.0 (4)	C34—C35—H35A	119.5
C7—N1—C8	119.3 (5)	C36—C35—H35A	119.5
C7—N1—Ni1	127.5 (5)	C37—C36—C35	118.0 (7)
C8—N1—Ni1	113.1 (4)	C37—C36—H36A	121.0
C23—N3—C24	118.8 (5)	C35—C36—H36A	121.0
C23—N3—Ni2	127.6 (5)	C36—C37—C38	122.8 (7)
C24—N3—Ni2	113.5 (4)	C36—C37—H37A	118.6
C26—N4—C25	118.1 (5)	C38—C37—H37A	118.6
C26—N4—Ni2	127.6 (5)	C33—C38—C37	119.8 (6)
C25—N4—Ni2	114.2 (4)	C33—C38—C39	120.5 (6)
C39—N5—C40	118.6 (6)	C37—C38—C39	119.5 (6)
C39—N5—Ni3	127.5 (5)	N5—C39—C38	125.4 (6)
C40—N5—Ni3	113.7 (4)	N5—C39—H39A	117.3
C42—N6—C41	118.6 (6)	C38—C39—H39A	117.3
C42—N6—Ni3	127.2 (5)	N5—C40—C41	108.1 (6)
C41—N6—Ni3	114.2 (4)	N5—C40—H40A	110.1
O1—C1—C6	123.3 (6)	C41—C40—H40A	110.1
O1—C1—C2	118.0 (6)	N5—C40—H40B	110.1
C6—C1—C2	118.7 (6)	C41—C40—H40B	110.1
C3—C2—C1	120.4 (6)	H40A—C40—H40B	108.4
C3—C2—H2A	119.8	N6—C41—C40	107.7 (5)
C1—C2—H2A	119.8	N6—C41—H41A	110.2
C2—C3—C4	121.6 (7)	C40—C41—H41A	110.2
C2—C3—H3A	119.2	N6—C41—H41B	110.2
C4—C3—H3A	119.2	C40—C41—H41B	110.2
C5—C4—C3	118.7 (6)	H41A—C41—H41B	108.5
C5—C4—H4A	120.6	N6—C42—C43	125.9 (6)
C3—C4—H4A	120.6	N6—C42—H42A	117.1
C4—C5—C6	121.7 (6)	C43—C42—H42A	117.1
C4—C5—H5A	119.2	C44—C43—C48	121.0 (7)
C6—C5—H5A	119.2	C44—C43—C42	119.5 (7)
C1—C6—C5	118.8 (6)	C48—C43—C42	119.5 (6)
C1—C6—C7	121.9 (6)	C45—C44—C43	120.3 (7)
C5—C6—C7	119.1 (6)	C45—C44—H44A	119.8
N1—C7—C6	125.0 (6)	C43—C44—H44A	119.8
N1—C7—H7A	117.5	C44—C45—C46	119.6 (7)
C6—C7—H7A	117.5	C44—C45—H45A	120.2
N1—C8—C9	106.3 (5)	C46—C45—H45A	120.2
N1—C8—H8A	110.5	C47—C46—C45	121.7 (7)
C9—C8—H8A	110.5	C47—C46—H46A	119.2
N1—C8—H8B	110.5	C45—C46—H46A	119.2
C9—C8—H8B	110.5	C46—C47—C48	120.6 (7)
H8A—C8—H8B	108.7	C46—C47—H47A	119.7
N2—C9—C8	106.5 (5)	C48—C47—H47A	119.7
N2—C9—H9A	110.4	O6—C48—C43	125.4 (6)
C8—C9—H9A	110.4	O6—C48—C47	117.9 (6)
N2—C9—H9B	110.4	C43—C48—C47	116.7 (6)
C8—C9—H9B	110.4	N7—C49—Ni4	178.4 (7)
H9A—C9—H9B	108.6	N8—C50—Ni4	177.7 (8)
N2—C10—C11	125.2 (6)	H1W—O1W—H2W	111.6
N2—C10—H10A	117.4	C1S—O1S—H1S	109.3
C11—C10—H10A	117.4	O1S—C1S—H1S1	108.9
C12—C11—C16	120.4 (6)	O1S—C1S—H1S2	109.8
C12—C11—C10	118.7 (6)	H1S1—C1S—H1S2	109.5
C16—C11—C10	120.9 (6)	O1S—C1S—H1S3	109.7
C13—C12—C11	121.7 (7)	H1S1—C1S—H1S3	109.5
C13—C12—H12A	119.2	H1S2—C1S—H1S3	109.5
C11—C12—H12A	119.2	C2S—O2S—H2S	111.2
C12—C13—C14	118.3 (7)	O2S—C2S—H2S1	110.2
C12—C13—H13A	120.9	O2S—C2S—H2S2	108.3
C14—C13—H13A	120.9	H2S1—C2S—H2S2	109.5
C15—C14—C13	121.2 (7)	O2S—C2S—H2S3	109.9
C15—C14—H14A	119.4	H2S1—C2S—H2S3	109.5
C13—C14—H14A	119.4	H2S2—C2S—H2S3	109.5
C14—C15—C16	121.5 (7)	C3S—O3S—H3S	91.6
C14—C15—H15A	119.3	O3S—C3S—H3S1	109.3
C16—C15—H15A	119.3	O3S—C3S—H3S2	109.3
O2—C16—C15	119.0 (6)	H3S1—C3S—H3S2	109.5
O2—C16—C11	124.1 (6)	O3S—C3S—H3S3	109.9
C15—C16—C11	116.9 (6)	H3S1—C3S—H3S3	109.5
O3—C17—C18	119.5 (6)	H3S2—C3S—H3S3	109.5
O3—C17—C22	123.9 (6)
O6—K1—Ni1—N2	129.7 (2)	K1—Ni3—O6—C48	−136.0 (5)
O4—K1—Ni1—N2	47.5 (2)	N6—Ni3—O6—K1	133.54 (19)
O5—K1—Ni1—N2	−141.6 (2)	O5—Ni3—O6—K1	−41.64 (17)
O2—K1—Ni1—N2	−64.4 (2)	O4—K1—O6—C48	28.7 (4)
O3—K1—Ni1—N2	1.9 (2)	O5—K1—O6—C48	174.5 (5)
O1—K1—Ni1—N2	176.8 (2)	O2—K1—O6—C48	−90.7 (7)
Ni3—K1—Ni1—N2	168.5 (2)	O3—K1—O6—C48	83.9 (4)
C48—K1—Ni1—N2	110.0 (2)	O1—K1—O6—C48	−82.2 (4)
Ni2—K1—Ni1—N2	36.0 (2)	Ni3—K1—O6—C48	141.1 (5)
O6—K1—Ni1—N1	12.5 (3)	Ni1—K1—O6—C48	−57.4 (5)
O4—K1—Ni1—N1	−69.7 (2)	Ni2—K1—O6—C48	56.1 (4)
O5—K1—Ni1—N1	101.2 (3)	O4—K1—O6—Ni3	−112.38 (18)
O2—K1—Ni1—N1	178.4 (3)	O5—K1—O6—Ni3	33.48 (15)
O3—K1—Ni1—N1	−115.3 (2)	O2—K1—O6—Ni3	128.3 (5)
O1—K1—Ni1—N1	59.6 (3)	O3—K1—O6—Ni3	−57.20 (17)
Ni3—K1—Ni1—N1	51.3 (3)	O1—K1—O6—Ni3	136.75 (16)
C48—K1—Ni1—N1	−7.1 (3)	Ni1—K1—O6—Ni3	161.57 (9)
Ni2—K1—Ni1—N1	−81.1 (2)	C48—K1—O6—Ni3	−141.1 (5)
O6—K1—Ni1—O1	−47.1 (2)	Ni2—K1—O6—Ni3	−84.91 (15)
O4—K1—Ni1—O1	−129.29 (18)	N1—Ni1—N2—C10	−174.4 (6)
O5—K1—Ni1—O1	41.6 (2)	O2—Ni1—N2—C10	4.9 (5)
O2—K1—Ni1—O1	118.8 (2)	K1—Ni1—N2—C10	49.8 (6)
O3—K1—Ni1—O1	−174.9 (2)	N1—Ni1—N2—C9	8.7 (4)
Ni3—K1—Ni1—O1	−8.3 (2)	O2—Ni1—N2—C9	−172.0 (4)
C48—K1—Ni1—O1	−66.7 (2)	K1—Ni1—N2—C9	−127.2 (4)
Ni2—K1—Ni1—O1	−140.75 (16)	N2—Ni1—N1—C7	−168.4 (5)
O6—K1—Ni1—O2	−165.9 (2)	O1—Ni1—N1—C7	7.5 (5)
O4—K1—Ni1—O2	111.93 (19)	K1—Ni1—N1—C7	−35.4 (6)
O5—K1—Ni1—O2	−77.2 (2)	N2—Ni1—N1—C8	15.0 (4)
O3—K1—Ni1—O2	66.3 (2)	O1—Ni1—N1—C8	−169.1 (4)
O1—K1—Ni1—O2	−118.8 (2)	K1—Ni1—N1—C8	148.0 (3)
Ni3—K1—Ni1—O2	−127.1 (2)	N4—Ni2—N3—C23	171.1 (5)
C48—K1—Ni1—O2	174.5 (2)	O3—Ni2—N3—C23	−6.0 (5)
Ni2—K1—Ni1—O2	100.47 (17)	K1—Ni2—N3—C23	19.4 (6)
O6—K1—Ni2—N4	−66.9 (2)	N4—Ni2—N3—C24	−13.7 (4)
O4—K1—Ni2—N4	43.3 (3)	O3—Ni2—N3—C24	169.1 (4)
O5—K1—Ni2—N4	−114.2 (2)	K1—Ni2—N3—C24	−165.5 (3)
O2—K1—Ni2—N4	104.5 (2)	N3—Ni2—N4—C26	173.3 (6)
O3—K1—Ni2—N4	−176.7 (3)	O4—Ni2—N4—C26	−3.9 (6)
O1—K1—Ni2—N4	35.0 (3)	K1—Ni2—N4—C26	−33.3 (6)
Ni3—K1—Ni2—N4	−100.7 (2)	N3—Ni2—N4—C25	−10.5 (4)
Ni1—K1—Ni2—N4	67.3 (2)	O4—Ni2—N4—C25	172.2 (4)
C48—K1—Ni2—N4	−48.9 (2)	K1—Ni2—N4—C25	142.8 (4)
O6—K1—Ni2—N3	73.7 (2)	N6—Ni3—N5—C39	−171.5 (6)
O4—K1—Ni2—N3	−176.1 (3)	O5—Ni3—N5—C39	3.7 (6)
O5—K1—Ni2—N3	26.4 (2)	K1—Ni3—N5—C39	−35.6 (6)
O2—K1—Ni2—N3	−114.9 (2)	N6—Ni3—N5—C40	13.2 (5)
O3—K1—Ni2—N3	−36.1 (3)	O5—Ni3—N5—C40	−171.6 (5)
O1—K1—Ni2—N3	175.6 (3)	K1—Ni3—N5—C40	149.1 (4)
Ni3—K1—Ni2—N3	39.9 (2)	N5—Ni3—N6—C42	−176.3 (6)
Ni1—K1—Ni2—N3	−152.1 (2)	O6—Ni3—N6—C42	0.8 (6)
C48—K1—Ni2—N3	91.7 (3)	K1—Ni3—N6—C42	43.3 (6)
O6—K1—Ni2—O4	−110.2 (2)	N5—Ni3—N6—C41	6.7 (5)
O5—K1—Ni2—O4	−157.5 (2)	O6—Ni3—N6—C41	−176.3 (4)
O2—K1—Ni2—O4	61.2 (2)	K1—Ni3—N6—C41	−133.7 (4)
O3—K1—Ni2—O4	140.0 (3)	Ni1—O1—C1—C6	−1.9 (8)
O1—K1—Ni2—O4	−8.2 (2)	K1—O1—C1—C6	122.6 (5)
Ni3—K1—Ni2—O4	−143.96 (18)	Ni1—O1—C1—C2	176.7 (4)
Ni1—K1—Ni2—O4	24.02 (18)	K1—O1—C1—C2	−58.8 (7)
C48—K1—Ni2—O4	−92.1 (2)	O1—C1—C2—C3	179.1 (6)
O6—K1—Ni2—O3	109.8 (2)	C6—C1—C2—C3	−2.2 (9)
O4—K1—Ni2—O3	−140.0 (3)	C1—C2—C3—C4	−0.3 (10)
O5—K1—Ni2—O3	62.5 (2)	C2—C3—C4—C5	2.1 (10)
O2—K1—Ni2—O3	−78.8 (2)	C3—C4—C5—C6	−1.2 (10)
O1—K1—Ni2—O3	−148.2 (2)	O1—C1—C6—C5	−178.4 (6)
Ni3—K1—Ni2—O3	76.06 (18)	C2—C1—C6—C5	3.0 (9)
Ni1—K1—Ni2—O3	−115.95 (18)	O1—C1—C6—C7	7.0 (9)
C48—K1—Ni2—O3	127.9 (2)	C2—C1—C6—C7	−171.6 (6)
O6—K1—Ni3—N5	176.1 (3)	C4—C5—C6—C1	−1.3 (10)
O4—K1—Ni3—N5	−116.8 (2)	C4—C5—C6—C7	173.5 (6)
O5—K1—Ni3—N5	54.4 (3)	C8—N1—C7—C6	171.6 (6)
O2—K1—Ni3—N5	21.6 (3)	Ni1—N1—C7—C6	−4.7 (9)
O3—K1—Ni3—N5	−68.9 (2)	C1—C6—C7—N1	−3.7 (10)
O1—K1—Ni3—N5	116.6 (3)	C5—C6—C7—N1	−178.2 (6)
Ni1—K1—Ni3—N5	122.6 (3)	C7—N1—C8—C9	149.0 (6)
C48—K1—Ni3—N5	−167.9 (3)	Ni1—N1—C8—C9	−34.1 (6)
Ni2—K1—Ni3—N5	−100.0 (2)	C10—N2—C9—C8	153.5 (6)
O6—K1—Ni3—N6	−62.1 (3)	Ni1—N2—C9—C8	−29.3 (6)
O4—K1—Ni3—N6	5.0 (2)	N1—C8—C9—N2	38.5 (6)
O5—K1—Ni3—N6	176.1 (3)	C9—N2—C10—C11	177.6 (5)
O2—K1—Ni3—N6	143.3 (3)	Ni1—N2—C10—C11	0.7 (9)
O3—K1—Ni3—N6	52.9 (2)	N2—C10—C11—C12	176.2 (6)
O1—K1—Ni3—N6	−121.6 (2)	N2—C10—C11—C16	−3.3 (10)
Ni1—K1—Ni3—N6	−115.6 (3)	C16—C11—C12—C13	1.6 (10)
C48—K1—Ni3—N6	−46.1 (3)	C10—C11—C12—C13	−177.9 (6)
Ni2—K1—Ni3—N6	21.7 (2)	C11—C12—C13—C14	−0.4 (10)
O4—K1—Ni3—O6	67.1 (2)	C12—C13—C14—C15	−0.2 (11)
O5—K1—Ni3—O6	−121.7 (2)	C13—C14—C15—C16	−0.3 (10)
O2—K1—Ni3—O6	−154.5 (3)	Ni1—O2—C16—C15	−169.2 (4)
O3—K1—Ni3—O6	115.0 (2)	K1—O2—C16—C15	57.3 (7)
O1—K1—Ni3—O6	−59.5 (2)	Ni1—O2—C16—C11	11.1 (8)
Ni1—K1—Ni3—O6	−53.5 (2)	K1—O2—C16—C11	−122.4 (5)
C48—K1—Ni3—O6	16.0 (2)	C14—C15—C16—O2	−178.3 (6)
Ni2—K1—Ni3—O6	83.88 (18)	C14—C15—C16—C11	1.4 (9)
O6—K1—Ni3—O5	121.7 (2)	C12—C11—C16—O2	177.7 (6)
O4—K1—Ni3—O5	−171.1 (2)	C10—C11—C16—O2	−2.8 (9)
O2—K1—Ni3—O5	−32.8 (3)	C12—C11—C16—C15	−2.0 (9)
O3—K1—Ni3—O5	−123.25 (19)	C10—C11—C16—C15	177.5 (5)
O1—K1—Ni3—O5	62.2 (2)	Ni2—O3—C17—C18	−178.4 (4)
Ni1—K1—Ni3—O5	68.2 (2)	K1—O3—C17—C18	34.7 (7)
C48—K1—Ni3—O5	137.8 (2)	Ni2—O3—C17—C22	1.0 (9)
Ni2—K1—Ni3—O5	−154.39 (17)	K1—O3—C17—C22	−146.0 (5)
N1—Ni1—O1—C1	−4.2 (5)	O3—C17—C18—C19	−177.8 (6)
O2—Ni1—O1—C1	176.6 (5)	C22—C17—C18—C19	2.8 (9)
K1—Ni1—O1—C1	133.3 (5)	C17—C18—C19—C20	−0.7 (10)
N1—Ni1—O1—K1	−137.50 (18)	C18—C19—C20—C21	−1.3 (11)
O2—Ni1—O1—K1	43.28 (15)	C19—C20—C21—C22	1.1 (11)
O6—K1—O1—C1	8.7 (5)	C20—C21—C22—C17	1.0 (11)
O4—K1—O1—C1	−82.4 (4)	C20—C21—C22—C23	−175.6 (7)
O5—K1—O1—C1	68.9 (4)	O3—C17—C22—C21	177.7 (6)
O2—K1—O1—C1	−173.8 (5)	C18—C17—C22—C21	−2.9 (10)
O3—K1—O1—C1	−127.0 (5)	O3—C17—C22—C23	−5.8 (10)
Ni3—K1—O1—C1	38.1 (5)	C18—C17—C22—C23	173.6 (6)
Ni1—K1—O1—C1	−138.9 (5)	C24—N3—C23—C22	−171.7 (6)
C48—K1—O1—C1	−11.3 (4)	Ni2—N3—C23—C22	3.2 (9)
Ni2—K1—O1—C1	−78.0 (4)	C21—C22—C23—N3	−179.7 (6)
O6—K1—O1—Ni1	147.55 (15)	C17—C22—C23—N3	3.7 (10)
O4—K1—O1—Ni1	56.50 (18)	C23—N3—C24—C25	−150.8 (6)
O5—K1—O1—Ni1	−152.22 (15)	Ni2—N3—C24—C25	33.6 (6)
O2—K1—O1—Ni1	−34.91 (14)	C26—N4—C25—C24	−152.7 (6)
O3—K1—O1—Ni1	11.9 (5)	Ni2—N4—C25—C24	30.8 (6)
Ni3—K1—O1—Ni1	176.99 (8)	N3—C24—C25—N4	−39.0 (7)
C48—K1—O1—Ni1	127.57 (17)	C25—N4—C26—C27	−176.0 (6)
Ni2—K1—O1—Ni1	60.8 (2)	Ni2—N4—C26—C27	0.0 (9)
N2—Ni1—O2—C16	−10.7 (5)	N4—C26—C27—C28	−176.4 (6)
O1—Ni1—O2—C16	173.3 (5)	N4—C26—C27—C32	2.3 (10)
K1—Ni1—O2—C16	−142.8 (5)	C32—C27—C28—C29	0.6 (10)
N2—Ni1—O2—K1	132.06 (18)	C26—C27—C28—C29	179.4 (6)
O1—Ni1—O2—K1	−43.85 (16)	C27—C28—C29—C30	−0.6 (11)
O6—K1—O2—C16	−171.1 (6)	C28—C29—C30—C31	0.8 (11)
O4—K1—O2—C16	71.7 (4)	C29—C30—C31—C32	−1.0 (12)
O5—K1—O2—C16	−85.9 (5)	Ni2—O4—C32—C27	−7.0 (9)
O3—K1—O2—C16	14.7 (5)	K1—O4—C32—C27	145.4 (5)
O1—K1—O2—C16	179.2 (5)	Ni2—O4—C32—C31	173.9 (5)
Ni3—K1—O2—C16	−65.3 (5)	K1—O4—C32—C31	−33.7 (8)
Ni1—K1—O2—C16	144.2 (5)	C28—C27—C32—O4	−179.9 (6)
C48—K1—O2—C16	132.7 (5)	C26—C27—C32—O4	1.4 (10)
Ni2—K1—O2—C16	45.6 (5)	C28—C27—C32—C31	−0.8 (9)
O6—K1—O2—Ni1	44.6 (6)	C26—C27—C32—C31	−179.5 (6)
O4—K1—O2—Ni1	−72.52 (17)	C30—C31—C32—O4	−179.9 (6)
O5—K1—O2—Ni1	129.85 (16)	C30—C31—C32—C27	1.0 (10)
O3—K1—O2—Ni1	−129.59 (15)	Ni3—O5—C33—C38	9.1 (9)
O1—K1—O2—Ni1	34.93 (14)	K1—O5—C33—C38	134.2 (6)
Ni3—K1—O2—Ni1	150.41 (14)	Ni3—O5—C33—C34	−171.0 (5)
C48—K1—O2—Ni1	−11.6 (4)	K1—O5—C33—C34	−45.8 (7)
Ni2—K1—O2—Ni1	−98.60 (14)	O5—C33—C34—C35	178.3 (7)
N3—Ni2—O3—C17	4.0 (5)	C38—C33—C34—C35	−1.7 (11)
O4—Ni2—O3—C17	−178.8 (5)	C33—C34—C35—C36	1.9 (13)
K1—Ni2—O3—C17	−151.4 (6)	C34—C35—C36—C37	−1.3 (14)
N3—Ni2—O3—K1	155.39 (19)	C35—C36—C37—C38	0.5 (13)
O4—Ni2—O3—K1	−27.43 (17)	O5—C33—C38—C37	−179.1 (6)
O6—K1—O3—C17	90.0 (4)	C34—C33—C38—C37	0.9 (10)
O4—K1—O3—C17	176.3 (5)	O5—C33—C38—C39	−2.8 (10)
O5—K1—O3—C17	34.6 (4)	C34—C33—C38—C39	177.2 (6)
O2—K1—O3—C17	−91.4 (4)	C36—C37—C38—C33	−0.3 (11)
O1—K1—O3—C17	−130.7 (5)	C36—C37—C38—C39	−176.7 (7)
Ni3—K1—O3—C17	61.1 (4)	C40—N5—C39—C38	175.8 (6)
Ni1—K1—O3—C17	−122.7 (4)	Ni3—N5—C39—C38	0.6 (10)
C48—K1—O3—C17	109.2 (4)	C33—C38—C39—N5	−2.3 (10)
Ni2—K1—O3—C17	153.7 (5)	C37—C38—C39—N5	174.0 (6)
O6—K1—O3—Ni2	−63.72 (18)	C39—N5—C40—C41	154.8 (6)
O4—K1—O3—Ni2	22.60 (15)	Ni3—N5—C40—C41	−29.4 (7)
O5—K1—O3—Ni2	−119.10 (18)	C42—N6—C41—C40	158.5 (6)
O2—K1—O3—Ni2	114.90 (17)	Ni3—N6—C41—C40	−24.2 (7)
O1—K1—O3—Ni2	75.6 (4)	N5—C40—C41—N6	32.7 (8)
Ni3—K1—O3—Ni2	−92.58 (16)	C41—N6—C42—C43	177.8 (6)
Ni1—K1—O3—Ni2	83.54 (18)	Ni3—N6—C42—C43	0.9 (10)
C48—K1—O3—Ni2	−44.48 (18)	N6—C42—C43—C44	178.7 (6)
N4—Ni2—O4—C32	7.3 (5)	N6—C42—C43—C48	−1.3 (10)
O3—Ni2—O4—C32	−175.6 (5)	C48—C43—C44—C45	0.6 (10)
K1—Ni2—O4—C32	156.5 (6)	C42—C43—C44—C45	−179.4 (6)
N4—Ni2—O4—K1	−149.21 (19)	C43—C44—C45—C46	0.7 (10)
O3—Ni2—O4—K1	27.95 (18)	C44—C45—C46—C47	−0.6 (11)
O6—K1—O4—C32	−93.9 (4)	C45—C46—C47—C48	−0.9 (11)
O5—K1—O4—C32	−129.2 (4)	Ni3—O6—C48—C43	2.7 (9)
O2—K1—O4—C32	73.8 (4)	K1—O6—C48—C43	−125.8 (6)
O3—K1—O4—C32	179.9 (5)	Ni3—O6—C48—C47	−175.8 (4)
O1—K1—O4—C32	17.1 (5)	K1—O6—C48—C47	55.6 (7)
Ni3—K1—O4—C32	−123.3 (4)	Ni3—O6—C48—K1	128.6 (6)
Ni1—K1—O4—C32	43.4 (4)	C44—C43—C48—O6	179.5 (6)
C48—K1—O4—C32	−84.1 (5)	C42—C43—C48—O6	−0.6 (10)
Ni2—K1—O4—C32	−157.4 (5)	C44—C43—C48—C47	−2.0 (9)
O6—K1—O4—Ni2	63.42 (17)	C42—C43—C48—C47	178.0 (6)
O5—K1—O4—Ni2	28.1 (3)	C44—C43—C48—K1	123.9 (7)
O2—K1—O4—Ni2	−128.82 (17)	C42—C43—C48—K1	−56.1 (9)
O3—K1—O4—Ni2	−22.73 (15)	C46—C47—C48—O6	−179.2 (6)
O1—K1—O4—Ni2	174.42 (16)	C46—C47—C48—C43	2.1 (10)
Ni3—K1—O4—Ni2	34.03 (17)	C46—C47—C48—K1	−145.4 (6)
Ni1—K1—O4—Ni2	−159.27 (15)	O4—K1—C48—O6	−148.6 (5)
C48—K1—O4—Ni2	73.30 (19)	O5—K1—C48—O6	−4.7 (4)
N5—Ni3—O5—C33	−8.4 (5)	O2—K1—C48—O6	143.2 (4)
O6—Ni3—O5—C33	174.7 (5)	O3—K1—C48—O6	−93.4 (4)
K1—Ni3—O5—C33	134.0 (5)	O1—K1—C48—O6	104.8 (4)
N5—Ni3—O5—K1	−142.38 (19)	Ni3—K1—C48—O6	−26.5 (4)
O6—Ni3—O5—K1	40.69 (17)	Ni1—K1—C48—O6	135.7 (4)
O6—K1—O5—C33	−171.6 (5)	Ni2—K1—C48—O6	−116.5 (5)
O4—K1—O5—C33	−127.3 (4)	O6—K1—C48—C43	93.2 (8)
O2—K1—O5—C33	25.1 (5)	O4—K1—C48—C43	−55.5 (7)
O3—K1—O5—C33	−88.0 (4)	O5—K1—C48—C43	88.5 (7)
O1—K1—O5—C33	86.6 (4)	O2—K1—C48—C43	−123.6 (7)
Ni3—K1—O5—C33	−138.4 (5)	O3—K1—C48—C43	−0.2 (7)
Ni1—K1—O5—C33	64.1 (5)	O1—K1—C48—C43	−162.0 (7)
C48—K1—O5—C33	−169.7 (4)	Ni3—K1—C48—C43	66.7 (7)
Ni2—K1—O5—C33	−113.8 (4)	Ni1—K1—C48—C43	−131.1 (7)
O6—K1—O5—Ni3	−33.17 (15)	Ni2—K1—C48—C43	−23.3 (7)
O4—K1—O5—Ni3	11.1 (2)	O6—K1—C48—C47	−133.2 (7)
O2—K1—O5—Ni3	163.48 (14)	O4—K1—C48—C47	78.2 (4)
O3—K1—O5—Ni3	50.45 (16)	O5—K1—C48—C47	−137.8 (4)
O1—K1—O5—Ni3	−134.95 (15)	O2—K1—C48—C47	10.0 (6)
Ni1—K1—O5—Ni3	−157.46 (9)	O3—K1—C48—C47	133.4 (4)
C48—K1—O5—Ni3	−31.31 (17)	O1—K1—C48—C47	−28.4 (4)
Ni2—K1—O5—Ni3	24.61 (16)	Ni3—K1—C48—C47	−159.7 (5)
N6—Ni3—O6—C48	−2.5 (5)	Ni1—K1—C48—C47	2.5 (4)
O5—Ni3—O6—C48	−177.7 (5)	Ni2—K1—C48—C47	110.4 (4)

Symmetry code: (i) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W···O2S	0.84	1.93	2.770 (11)	180
O1W—H2W···O3S	0.84	1.73	2.571 (12)	179
O1S—H1S···N7^ii	0.84	2.00	2.838 (10)	179
O2S—H2S···N8^iii	0.84	2.02	2.861 (11)	180
O3S—H3S···O1S	0.84	2.05	2.895 (12)	179

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