Synthesis and crystal structure of a disubstituted nickel(II) bis­[(di­methyl­amino­phenyl­imino)­eth­yl]pyridine chloride complex

The synthesis and structural determination of a nickel(II) complex where the two nickel cations in the asymmetric unit each are coordinated by two tridentate, potentially redox non-innocent bis-imino­pyridyl ligands are reported.

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](C-C) = 0.003 Å
• R factor = 0.045
• wR factor = 0.115
• Data-to-parameter ratio = 18.4

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT112_ALERT_2_B ADDSYM Detects New (Pseudo) Symm. Elem.        B         97 %Fit

Author Response: This is truly a pseudo-symmetry artifact. The complex crystallizes in the triclinic space group P-1. It cannot have a B-face centering. Inspection of the data and molecular structures shows that these cell parameters and model are correct. There is no apparent missed cell-halving to yield a smaller cell.

PLAT355_ALERT_3_B Long    O-H (X0.82,N0.98A)  O4     -   H4OB   ..       1.08 Ang.

Alert level C
PLAT220_ALERT_2_C Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.3 Ratio
PLAT220_ALERT_2_C Non-Solvent Resd 1   N   Ueq(max)/Ueq(min) Range        3.2 Ratio
PLAT220_ALERT_2_C Non-Solvent Resd 2   C   Ueq(max)/Ueq(min) Range        3.4 Ratio
PLAT355_ALERT_3_C Long    O-H (X0.82,N0.98A)  O2     -   H2OA   ..       1.01 Ang.
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9 Report

Alert level G
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          8 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT093_ALERT_1_G No s.u.'s on H-positions, Refinement Reported as      mixed Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)     0.0012 Degree
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         16 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          7 Note
              Cl
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         84 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          2 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          6 Note

   0 ALERT level A = Most likely a serious problem - resolve or explain
   2 ALERT level B = A potentially serious problem, consider carefully
   5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   9 ALERT level G = General information/check it is not something unexpected

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


checkCIF publication errors

Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
              Please specify the role of each of the co-authors
              for your paper.

   1 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

---

Computing details

Data collection: APEX3 (Bruker, 2016); cell refinement: SAINT (Bruker, 2016); data reduction: SAINT (Bruker, 2016); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: Mercury (Macrae et al., 2006) and POV-RAY (Cason, 2003); software used to prepare material for publication: publCIF (Westrip, 2010).

Bis[2,6-bis(1-{[4-(dimethylamino)phenyl]imino-κN}ethyl)pyridine-κN]nickel dichloride–dichloromethane–water (1/2/2)

Crystal data

[Ni(C25H29N5)2]Cl2·2CH2Cl2·2H2O	Z = 4
Mr = 1134.55	F(000) = 2376
Triclinic, P1	Dx = 1.376 Mg m^−3
a = 13.2227 (5) Å	Mo Kα radiation, λ = 0.71073 Å
b = 17.7311 (6) Å	Cell parameters from 9951 reflections
c = 24.0242 (9) Å	θ = 2.3–27.1°
α = 79.6276 (12)°	µ = 0.70 mm^−1
β = 81.2551 (12)°	T = 120 K
γ = 89.3481 (12)°	Block, red-brown
V = 5475.4 (3) Å^3	0.30 × 0.22 × 0.15 mm

Data collection

Bruker Kappa X8 APEXII diffractometer	24260 independent reflections
Radiation source: fine-focus sealed tube	17532 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.034
Detector resolution: 8.33 pixels mm^-1	θmax = 27.2°, θmin = 0.9°
combination of ω and φ–scans	h = −16→17
Absorption correction: numerical (SADABS; Krause et al., 2015)	k = −22→17
Tmin = 0.823, Tmax = 0.917	l = −30→30
69305 measured reflections

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)] = 0.045	Hydrogen site location: mixed
wR(F^2) = 0.115	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ^2(Fo^2) + (0.0506P)^2 + 2.6902P] where P = (Fo^2 + 2Fc^2)/3
24260 reflections	(Δ/σ)max = 0.001
1315 parameters	Δρmax = 1.19 e Å^−3
0 restraints	Δρmin = −1.00 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Ni1	0.94318 (2)	0.75736 (2)	0.49692 (2)	0.01340 (7)
N1	1.05673 (14)	0.67220 (11)	0.49125 (8)	0.0166 (4)
N2	0.95646 (14)	0.71811 (10)	0.57750 (8)	0.0144 (4)
N3	0.82707 (14)	0.81477 (10)	0.54041 (8)	0.0144 (4)
N4	0.83769 (14)	0.69100 (11)	0.46895 (8)	0.0159 (4)
N5	0.96256 (14)	0.79725 (11)	0.41383 (8)	0.0160 (4)
N6	1.05128 (14)	0.84927 (11)	0.48658 (8)	0.0175 (4)
N7	1.1429 (2)	0.59662 (16)	0.27296 (10)	0.0457 (7)
N8	0.52711 (16)	0.97392 (12)	0.42701 (9)	0.0280 (5)
N9	0.55000 (15)	0.49107 (12)	0.61881 (8)	0.0227 (5)
N10	1.15686 (17)	0.90581 (13)	0.69285 (9)	0.0296 (5)
C1	1.16227 (19)	0.57935 (14)	0.54579 (11)	0.0233 (5)
H1A	1.136317	0.539445	0.578538	0.035*
H1B	1.225916	0.601482	0.552529	0.035*
H1C	1.175557	0.556835	0.511047	0.035*
C2	1.08458 (17)	0.64073 (13)	0.53853 (10)	0.0168 (5)
C3	1.03387 (17)	0.67150 (13)	0.58929 (10)	0.0167 (5)
C4	1.06214 (18)	0.65800 (13)	0.64315 (10)	0.0194 (5)
H4	1.116034	0.624052	0.651682	0.023*
C5	1.00967 (19)	0.69538 (14)	0.68448 (10)	0.0228 (5)
H5	1.028500	0.687638	0.721684	0.027*
C6	0.93018 (18)	0.74383 (13)	0.67207 (9)	0.0194 (5)
H6	0.893902	0.769471	0.700257	0.023*
C7	0.90505 (17)	0.75385 (13)	0.61731 (9)	0.0161 (5)
C8	0.82490 (17)	0.80492 (13)	0.59496 (9)	0.0173 (5)
C9	0.7536 (2)	0.84156 (15)	0.63575 (10)	0.0260 (6)
H9A	0.721265	0.885380	0.614604	0.039*
H9B	0.791610	0.859229	0.663071	0.039*
H9C	0.700707	0.804227	0.656481	0.039*
C10	0.7904 (2)	0.65176 (15)	0.38197 (10)	0.0257 (6)
H10A	0.841203	0.632636	0.353884	0.039*
H10B	0.740456	0.682801	0.362100	0.039*
H10C	0.755211	0.608311	0.408634	0.039*
C11	0.84277 (17)	0.69971 (13)	0.41435 (9)	0.0168 (5)
C12	0.91471 (18)	0.76121 (13)	0.38117 (9)	0.0186 (5)
C13	0.9351 (2)	0.78081 (15)	0.32215 (10)	0.0248 (6)
H13	0.900143	0.755688	0.298739	0.030*
C14	1.0075 (2)	0.83771 (15)	0.29787 (10)	0.0289 (6)
H14	1.021311	0.852980	0.257442	0.035*
C15	1.05953 (19)	0.87230 (14)	0.33243 (10)	0.0238 (5)
H15	1.110914	0.910294	0.316229	0.029*
C16	1.03522 (18)	0.85042 (13)	0.39117 (10)	0.0185 (5)
C17	1.08515 (17)	0.87935 (13)	0.43460 (10)	0.0184 (5)
C18	1.17011 (19)	0.93686 (15)	0.41517 (11)	0.0261 (6)
H18A	1.228120	0.913848	0.394099	0.039*
H18B	1.191450	0.953266	0.448513	0.039*
H18C	1.146690	0.981332	0.390108	0.039*
C19	1.08983 (17)	0.64669 (13)	0.43826 (10)	0.0178 (5)
C20	1.16176 (18)	0.68909 (14)	0.39652 (10)	0.0230 (5)
H20	1.198077	0.730099	0.405527	0.028*
C21	1.18083 (19)	0.67215 (15)	0.34221 (11)	0.0251 (6)
H21	1.230742	0.701307	0.314221	0.030*
C22	1.1274 (2)	0.61228 (15)	0.32767 (10)	0.0271 (6)
C23	1.05641 (19)	0.56951 (14)	0.37042 (10)	0.0225 (5)
H23	1.020520	0.527833	0.362044	0.027*
C24	1.03783 (18)	0.58720 (13)	0.42482 (10)	0.0193 (5)
H24	0.988637	0.557966	0.453214	0.023*
C25	1.0827 (3)	0.53817 (19)	0.25846 (13)	0.0521 (9)
H25A	1.094887	0.540549	0.216909	0.078*
H25B	1.009999	0.546380	0.270993	0.078*
H25C	1.102091	0.487698	0.277596	0.078*
C26	1.2234 (3)	0.6350 (2)	0.23073 (12)	0.0498 (9)
H26A	1.220798	0.619096	0.193961	0.075*
H26B	1.289751	0.621567	0.242902	0.075*
H26C	1.214523	0.690610	0.226508	0.075*
C27	0.74965 (17)	0.85605 (13)	0.51336 (9)	0.0157 (5)
C28	0.64669 (18)	0.83715 (13)	0.53030 (10)	0.0187 (5)
H28	0.626768	0.797287	0.562145	0.022*
C29	0.57299 (18)	0.87494 (14)	0.50192 (10)	0.0203 (5)
H29	0.503067	0.860425	0.514036	0.024*
C30	0.59985 (18)	0.93470 (13)	0.45527 (10)	0.0196 (5)
C31	0.70425 (18)	0.95273 (14)	0.43811 (10)	0.0208 (5)
H31	0.724853	0.992756	0.406481	0.025*
C32	0.77730 (18)	0.91340 (13)	0.46633 (10)	0.0189 (5)
H32	0.847651	0.925789	0.453346	0.023*
C33	0.42161 (19)	0.94824 (15)	0.43961 (12)	0.0300 (6)
H33A	0.381030	0.982107	0.414958	0.045*
H33B	0.395252	0.949451	0.479827	0.045*
H33C	0.416874	0.895724	0.432598	0.045*
C34	0.5576 (2)	1.03030 (16)	0.37651 (12)	0.0341 (7)
H34A	0.601731	1.006618	0.348058	0.051*
H34B	0.595234	1.072150	0.386326	0.051*
H34C	0.496755	1.050668	0.360655	0.051*
C35	0.76478 (17)	0.63922 (13)	0.50586 (9)	0.0166 (5)
C36	0.79552 (18)	0.58544 (13)	0.54891 (10)	0.0190 (5)
H36	0.865580	0.583262	0.553655	0.023*
C37	0.72591 (18)	0.53484 (14)	0.58508 (10)	0.0204 (5)
H37	0.749218	0.497177	0.613513	0.024*
C38	0.62107 (18)	0.53799 (14)	0.58066 (10)	0.0195 (5)
C39	0.59132 (18)	0.59409 (14)	0.53729 (10)	0.0217 (5)
H39	0.521086	0.597914	0.533023	0.026*
C40	0.66142 (18)	0.64363 (14)	0.50083 (10)	0.0207 (5)
H40	0.639019	0.681147	0.471984	0.025*
C41	0.5864 (2)	0.42651 (15)	0.65642 (11)	0.0318 (6)
H41A	0.621322	0.390774	0.633483	0.048*
H41B	0.528145	0.400196	0.682571	0.048*
H41C	0.634161	0.444938	0.678609	0.048*
C42	0.4508 (2)	0.47877 (16)	0.60241 (11)	0.0310 (6)
H42A	0.460600	0.459291	0.566317	0.047*
H42B	0.414337	0.527378	0.597468	0.047*
H42C	0.410640	0.441354	0.632386	0.047*
C43	1.08716 (17)	0.87102 (13)	0.53470 (10)	0.0176 (5)
C44	1.16933 (18)	0.83543 (14)	0.55673 (11)	0.0223 (5)
H44	1.210560	0.802641	0.535813	0.027*
C45	1.19257 (18)	0.84671 (14)	0.60863 (11)	0.0228 (5)
H45	1.249412	0.821234	0.622969	0.027*
C46	1.13421 (19)	0.89493 (14)	0.64076 (10)	0.0213 (5)
C47	1.05252 (19)	0.93204 (14)	0.61710 (10)	0.0221 (5)
H47	1.012341	0.966345	0.637060	0.026*
C48	1.02924 (18)	0.91978 (13)	0.56543 (10)	0.0207 (5)
H48	0.972696	0.945109	0.550648	0.025*
C49	1.2292 (2)	0.85579 (16)	0.72049 (11)	0.0301 (6)
H49A	1.297161	0.863652	0.697296	0.045*
H49B	1.207223	0.802256	0.724323	0.045*
H49C	1.232031	0.867663	0.758518	0.045*
C50	1.0876 (3)	0.94759 (19)	0.72748 (12)	0.0452 (8)
H50A	1.084052	1.000644	0.707531	0.068*
H50B	1.111921	0.947165	0.764081	0.068*
H50C	1.019373	0.923509	0.734519	0.068*
Ni2	0.56947 (2)	0.24363 (2)	0.00835 (2)	0.01385 (7)
N11	0.68705 (14)	0.18659 (10)	−0.03550 (8)	0.0155 (4)
N12	0.55080 (14)	0.27763 (10)	−0.07190 (8)	0.0151 (4)
N13	0.45280 (14)	0.32605 (11)	0.01389 (8)	0.0171 (4)
N14	0.67462 (14)	0.31505 (11)	0.03144 (8)	0.0161 (4)
N15	0.55654 (14)	0.20771 (11)	0.09172 (8)	0.0150 (4)
N16	0.46245 (14)	0.14972 (11)	0.02362 (8)	0.0182 (4)
N17	0.99169 (15)	0.04118 (12)	0.08291 (9)	0.0242 (5)
N18	0.37685 (19)	0.41271 (14)	0.22925 (9)	0.0357 (6)
N19	0.94578 (16)	0.51957 (12)	−0.12614 (8)	0.0237 (5)
N20	0.31106 (17)	0.09062 (12)	−0.17089 (9)	0.0262 (5)
C51	0.7577 (2)	0.15726 (15)	−0.13050 (10)	0.0269 (6)
H51A	0.718818	0.137060	−0.156353	0.040*
H51B	0.792933	0.115188	−0.109264	0.040*
H51C	0.808292	0.195271	−0.152867	0.040*
C52	0.68663 (17)	0.19410 (13)	−0.08951 (10)	0.0171 (5)
C53	0.60277 (17)	0.24198 (13)	−0.11123 (9)	0.0166 (5)
C54	0.57646 (19)	0.24980 (14)	−0.16545 (10)	0.0213 (5)
H54	0.613553	0.224199	−0.193412	0.026*
C55	0.49485 (19)	0.29578 (15)	−0.17801 (10)	0.0238 (5)
H55	0.475471	0.302140	−0.215040	0.029*
C56	0.44113 (18)	0.33270 (14)	−0.13672 (10)	0.0206 (5)
H56	0.385370	0.364835	−0.145040	0.025*
C57	0.47085 (17)	0.32147 (13)	−0.08330 (10)	0.0167 (5)
C58	0.41979 (17)	0.35308 (13)	−0.03301 (10)	0.0166 (5)
C59	0.33651 (19)	0.40976 (14)	−0.03978 (11)	0.0241 (6)
H59A	0.358257	0.450045	−0.073032	0.036*
H59B	0.321669	0.432684	−0.005289	0.036*
H59C	0.274825	0.383835	−0.045475	0.036*
C60	0.72346 (19)	0.36265 (15)	0.11472 (10)	0.0250 (6)
H60A	0.779031	0.336004	0.132491	0.037*
H60B	0.673451	0.379628	0.144231	0.037*
H60C	0.751460	0.407272	0.086472	0.037*
C61	0.67234 (17)	0.30942 (13)	0.08571 (9)	0.0172 (5)
C62	0.60561 (18)	0.24702 (13)	0.12198 (10)	0.0185 (5)
C63	0.59120 (19)	0.22916 (15)	0.18118 (10)	0.0236 (5)
H63	0.626434	0.256967	0.202846	0.028*
C64	0.5243 (2)	0.16992 (15)	0.20789 (10)	0.0275 (6)
H64	0.514948	0.155467	0.248399	0.033*
C65	0.47086 (19)	0.13146 (15)	0.17613 (10)	0.0242 (6)
H65	0.423395	0.091485	0.194332	0.029*
C66	0.48824 (17)	0.15267 (13)	0.11720 (10)	0.0179 (5)
C67	0.43353 (17)	0.12126 (13)	0.07645 (10)	0.0176 (5)
C68	0.34921 (18)	0.06396 (14)	0.09959 (10)	0.0237 (5)
H68A	0.292197	0.088299	0.120406	0.036*
H68B	0.374153	0.021270	0.125654	0.036*
H68C	0.325786	0.044606	0.067920	0.036*
C69	0.76642 (17)	0.14784 (13)	−0.00836 (9)	0.0157 (5)
C70	0.86890 (18)	0.16776 (14)	−0.02611 (10)	0.0197 (5)
H70	0.888006	0.206212	−0.059009	0.024*
C71	0.94330 (18)	0.13256 (14)	0.00329 (10)	0.0198 (5)
H71	1.013015	0.147165	−0.009612	0.024*
C72	0.91799 (18)	0.07570 (13)	0.05183 (10)	0.0187 (5)
C73	0.81430 (17)	0.05617 (13)	0.06959 (10)	0.0186 (5)
H73	0.794696	0.017490	0.102280	0.022*
C74	0.74035 (18)	0.09244 (13)	0.04017 (9)	0.0181 (5)
H74	0.670321	0.079178	0.053433	0.022*
C75	1.09837 (18)	0.04733 (15)	0.05675 (12)	0.0283 (6)
H75A	1.107647	0.022214	0.023212	0.042*
H75B	1.141015	0.022376	0.084491	0.042*
H75C	1.118476	0.101550	0.044875	0.042*
C76	0.9646 (2)	−0.02654 (15)	0.12591 (11)	0.0296 (6)
H76A	0.904829	−0.016017	0.152782	0.044*
H76B	1.022231	−0.040681	0.146707	0.044*
H76C	0.948218	−0.068858	0.107401	0.044*
C77	0.42147 (17)	0.35379 (13)	0.06615 (9)	0.0173 (5)
C78	0.47223 (18)	0.41554 (14)	0.07687 (10)	0.0197 (5)
H78	0.518429	0.445066	0.046939	0.024*
C79	0.45709 (19)	0.43536 (14)	0.13060 (10)	0.0228 (5)
H79	0.492865	0.478365	0.137058	0.027*
C80	0.3896 (2)	0.39279 (15)	0.17561 (10)	0.0239 (5)
C81	0.33736 (19)	0.33057 (15)	0.16367 (11)	0.0251 (6)
H81	0.290104	0.301186	0.193112	0.030*
C82	0.35333 (18)	0.31143 (14)	0.11014 (10)	0.0213 (5)
H82	0.317470	0.268829	0.103109	0.026*
C83	0.4592 (3)	0.4527 (2)	0.24455 (13)	0.0533 (9)
H83A	0.523400	0.426066	0.235860	0.080*
H83B	0.445762	0.454245	0.285587	0.080*
H83C	0.464636	0.505161	0.222671	0.080*
C84	0.3087 (3)	0.3664 (2)	0.27473 (12)	0.0478 (8)
H84A	0.241338	0.363136	0.262939	0.072*
H84B	0.301969	0.389675	0.309104	0.072*
H84C	0.336403	0.314761	0.283087	0.072*
C85	0.74349 (17)	0.36746 (13)	−0.00769 (10)	0.0172 (5)
C86	0.84744 (18)	0.36710 (14)	−0.00498 (10)	0.0214 (5)
H86	0.873301	0.331411	0.023720	0.026*
C87	0.91370 (19)	0.41760 (14)	−0.04322 (10)	0.0225 (5)
H87	0.984552	0.416525	−0.040252	0.027*
C88	0.87861 (18)	0.47075 (14)	−0.08657 (10)	0.0196 (5)
C89	0.77311 (18)	0.47017 (14)	−0.08890 (10)	0.0203 (5)
H89	0.746454	0.506014	−0.117197	0.024*
C90	0.70755 (18)	0.41854 (14)	−0.05086 (10)	0.0191 (5)
H90	0.636926	0.417942	−0.054258	0.023*
C91	1.04661 (19)	0.53340 (16)	−0.11291 (11)	0.0295 (6)
H91A	1.085777	0.568007	−0.145205	0.044*
H91B	1.082341	0.484664	−0.105975	0.044*
H91C	1.039846	0.556860	−0.078608	0.044*
C92	0.9038 (2)	0.58500 (16)	−0.16033 (11)	0.0312 (6)
H92A	0.958874	0.612516	−0.188309	0.047*
H92B	0.872168	0.619454	−0.135292	0.047*
H92C	0.852204	0.567199	−0.180471	0.047*
C93	0.41735 (17)	0.12778 (13)	−0.02151 (9)	0.0175 (5)
C94	0.32708 (18)	0.15923 (14)	−0.03611 (11)	0.0237 (5)
H94	0.288481	0.189838	−0.012175	0.028*
C95	0.29206 (19)	0.14689 (14)	−0.08494 (11)	0.0257 (6)
H95	0.229322	0.168900	−0.093819	0.031*
C96	0.34662 (19)	0.10272 (13)	−0.12180 (10)	0.0208 (5)
C97	0.43628 (19)	0.06970 (14)	−0.10535 (11)	0.0236 (5)
H97	0.474148	0.037587	−0.128340	0.028*
C98	0.47125 (18)	0.08247 (13)	−0.05667 (10)	0.0207 (5)
H98	0.533245	0.059857	−0.047081	0.025*
C99	0.2497 (2)	0.15044 (16)	−0.19891 (11)	0.0339 (7)
H99A	0.228728	0.134516	−0.232516	0.051*
H99B	0.290311	0.198064	−0.210936	0.051*
H99C	0.188793	0.158934	−0.172099	0.051*
C100	0.3762 (2)	0.05017 (18)	−0.20938 (12)	0.0392 (7)
H10D	0.341524	0.044890	−0.241766	0.059*
H10E	0.390724	−0.000810	−0.188909	0.059*
H10F	0.440548	0.079042	−0.223531	0.059*
Cl1	0.32592 (6)	−0.13439 (4)	0.27016 (3)	0.03678 (17)
Cl2	0.20244 (5)	0.14063 (4)	0.22310 (3)	0.02772 (14)
Cl3	0.78142 (5)	0.36539 (4)	0.24816 (3)	0.02773 (15)
Cl4	0.68265 (5)	0.64160 (4)	0.26307 (3)	0.02594 (14)
C1S	0.5820 (2)	0.32718 (17)	0.35855 (12)	0.0371 (7)
H1SA	0.531364	0.368201	0.362327	0.045*
H1SB	0.641193	0.348995	0.330020	0.045*
Cl5	0.52651 (6)	0.25141 (5)	0.33470 (4)	0.0515 (2)
Cl6	0.62287 (6)	0.29465 (5)	0.42512 (3)	0.04281 (19)
C2S	0.5202 (3)	0.76821 (19)	0.34787 (13)	0.0475 (9)
H2SA	0.545927	0.724886	0.329145	0.057*
H2SB	0.475215	0.799167	0.323530	0.057*
Cl7	0.44865 (7)	0.73200 (5)	0.41754 (4)	0.0514 (2)
Cl8	0.62339 (7)	0.82496 (5)	0.35527 (3)	0.0502 (2)
C3S	0.0469 (2)	0.20879 (16)	0.12292 (12)	0.0352 (7)
H3SA	0.025519	0.159576	0.113933	0.042*
H3SB	0.101700	0.197948	0.146971	0.042*
Cl9	0.09611 (6)	0.27075 (4)	0.05845 (3)	0.04107 (18)
Cl10	−0.05734 (6)	0.24757 (5)	0.16151 (4)	0.0514 (2)
C4S	0.9087 (2)	0.65869 (17)	0.16231 (12)	0.0381 (7)
H4SA	0.844761	0.651571	0.190230	0.046*
H4SB	0.941460	0.608152	0.162716	0.046*
Cl11	0.87950 (6)	0.69424 (4)	0.09336 (3)	0.04264 (19)
Cl12	0.99139 (6)	0.72231 (5)	0.18242 (4)	0.0502 (2)
O1	0.15979 (14)	−0.03002 (11)	0.20668 (7)	0.0298 (4)
H1OA	0.208421	−0.057922	0.223474	0.049 (10)*
H1OB	0.173321	0.016378	0.211974	0.061 (11)*
O2	0.35472 (14)	0.03293 (11)	0.29766 (7)	0.0331 (4)
H2OA	0.349578	−0.019509	0.287110	0.074 (12)*
H2OB	0.310178	0.065391	0.277110	0.082 (13)*
O3	0.70769 (17)	0.52151 (11)	0.17747 (8)	0.0409 (5)
H3OA	0.702136	0.555309	0.201415	0.068 (12)*
H3OB	0.732136	0.479689	0.194895	0.087 (14)*
O4	0.8157 (2)	0.50164 (12)	0.31347 (10)	0.0597 (7)
H4OA	0.774772	0.541506	0.298367	0.067 (11)*
H4OB	0.799392	0.461176	0.287497	0.16 (2)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.01361 (15)	0.01447 (15)	0.01276 (14)	0.00145 (12)	−0.00309 (11)	−0.00332 (11)
N1	0.0149 (10)	0.0183 (10)	0.0183 (10)	0.0020 (8)	−0.0039 (8)	−0.0069 (8)
N2	0.0146 (10)	0.0134 (10)	0.0162 (9)	−0.0004 (8)	−0.0040 (7)	−0.0042 (8)
N3	0.0144 (10)	0.0126 (10)	0.0163 (10)	0.0001 (8)	−0.0020 (7)	−0.0027 (8)
N4	0.0154 (10)	0.0153 (10)	0.0189 (10)	0.0027 (8)	−0.0056 (8)	−0.0061 (8)
N5	0.0150 (10)	0.0156 (10)	0.0171 (10)	0.0045 (8)	−0.0023 (8)	−0.0027 (8)
N6	0.0136 (10)	0.0166 (10)	0.0228 (10)	0.0009 (8)	−0.0020 (8)	−0.0053 (8)
N7	0.0616 (18)	0.0553 (18)	0.0196 (12)	−0.0070 (14)	0.0054 (11)	−0.0146 (12)
N8	0.0188 (11)	0.0269 (12)	0.0361 (13)	0.0039 (9)	−0.0085 (9)	0.0036 (10)
N9	0.0185 (11)	0.0253 (12)	0.0244 (11)	−0.0042 (9)	−0.0017 (8)	−0.0054 (9)
N10	0.0341 (13)	0.0290 (13)	0.0323 (12)	0.0119 (10)	−0.0155 (10)	−0.0152 (10)
C1	0.0219 (13)	0.0217 (13)	0.0276 (13)	0.0070 (11)	−0.0080 (10)	−0.0044 (11)
C2	0.0134 (11)	0.0156 (12)	0.0227 (12)	−0.0015 (9)	−0.0051 (9)	−0.0049 (9)
C3	0.0165 (12)	0.0135 (12)	0.0210 (12)	−0.0017 (9)	−0.0066 (9)	−0.0021 (9)
C4	0.0214 (13)	0.0173 (12)	0.0200 (12)	0.0027 (10)	−0.0083 (10)	−0.0007 (10)
C5	0.0276 (14)	0.0259 (14)	0.0152 (12)	−0.0025 (11)	−0.0075 (10)	−0.0005 (10)
C6	0.0241 (13)	0.0195 (13)	0.0148 (11)	−0.0025 (10)	−0.0023 (9)	−0.0048 (9)
C7	0.0173 (12)	0.0150 (12)	0.0158 (11)	−0.0027 (9)	−0.0032 (9)	−0.0018 (9)
C8	0.0171 (12)	0.0168 (12)	0.0190 (12)	0.0001 (10)	−0.0022 (9)	−0.0060 (9)
C9	0.0288 (14)	0.0313 (15)	0.0197 (12)	0.0084 (12)	−0.0045 (10)	−0.0089 (11)
C10	0.0263 (14)	0.0323 (15)	0.0231 (13)	0.0001 (12)	−0.0089 (11)	−0.0130 (11)
C11	0.0162 (12)	0.0177 (12)	0.0185 (12)	0.0055 (10)	−0.0061 (9)	−0.0059 (9)
C12	0.0215 (13)	0.0194 (12)	0.0170 (11)	0.0075 (10)	−0.0059 (9)	−0.0069 (10)
C13	0.0325 (15)	0.0266 (14)	0.0172 (12)	0.0061 (12)	−0.0072 (10)	−0.0065 (10)
C14	0.0403 (16)	0.0309 (15)	0.0133 (12)	0.0062 (13)	0.0000 (11)	−0.0016 (11)
C15	0.0259 (14)	0.0217 (13)	0.0201 (12)	0.0034 (11)	0.0039 (10)	−0.0004 (10)
C16	0.0173 (12)	0.0169 (12)	0.0196 (12)	0.0059 (10)	0.0016 (9)	−0.0023 (9)
C17	0.0134 (12)	0.0149 (12)	0.0251 (13)	0.0037 (9)	0.0001 (9)	−0.0020 (10)
C18	0.0179 (13)	0.0268 (14)	0.0315 (14)	−0.0017 (11)	0.0002 (11)	−0.0029 (11)
C19	0.0167 (12)	0.0189 (12)	0.0187 (12)	0.0073 (10)	−0.0039 (9)	−0.0052 (10)
C20	0.0160 (12)	0.0214 (13)	0.0315 (14)	0.0038 (10)	−0.0018 (10)	−0.0063 (11)
C21	0.0204 (13)	0.0248 (14)	0.0258 (13)	0.0041 (11)	0.0043 (10)	−0.0001 (11)
C22	0.0315 (15)	0.0288 (15)	0.0203 (13)	0.0084 (12)	0.0010 (11)	−0.0069 (11)
C23	0.0267 (14)	0.0200 (13)	0.0228 (13)	0.0012 (11)	−0.0042 (10)	−0.0089 (10)
C24	0.0205 (13)	0.0160 (12)	0.0208 (12)	0.0026 (10)	−0.0020 (10)	−0.0024 (10)
C25	0.089 (3)	0.045 (2)	0.0248 (16)	0.0015 (19)	−0.0071 (16)	−0.0143 (14)
C26	0.051 (2)	0.069 (2)	0.0218 (15)	0.0097 (18)	0.0086 (14)	−0.0023 (15)
C27	0.0177 (12)	0.0152 (12)	0.0159 (11)	0.0033 (9)	−0.0041 (9)	−0.0061 (9)
C28	0.0187 (12)	0.0181 (12)	0.0184 (12)	−0.0005 (10)	−0.0003 (9)	−0.0027 (9)
C29	0.0137 (12)	0.0223 (13)	0.0257 (13)	−0.0003 (10)	−0.0014 (10)	−0.0075 (10)
C30	0.0166 (12)	0.0178 (12)	0.0251 (13)	0.0025 (10)	−0.0044 (10)	−0.0052 (10)
C31	0.0194 (13)	0.0185 (13)	0.0228 (12)	0.0002 (10)	−0.0034 (10)	0.0006 (10)
C32	0.0141 (12)	0.0184 (12)	0.0227 (12)	−0.0012 (10)	0.0002 (9)	−0.0024 (10)
C33	0.0181 (13)	0.0281 (15)	0.0461 (17)	0.0025 (11)	−0.0130 (12)	−0.0063 (12)
C34	0.0282 (15)	0.0335 (16)	0.0377 (16)	0.0062 (13)	−0.0125 (12)	0.0069 (13)
C35	0.0160 (12)	0.0174 (12)	0.0180 (11)	0.0004 (9)	−0.0039 (9)	−0.0067 (9)
C36	0.0150 (12)	0.0209 (13)	0.0233 (12)	0.0023 (10)	−0.0066 (10)	−0.0071 (10)
C37	0.0216 (13)	0.0198 (13)	0.0200 (12)	0.0014 (10)	−0.0044 (10)	−0.0035 (10)
C38	0.0183 (12)	0.0208 (13)	0.0218 (12)	0.0003 (10)	−0.0021 (10)	−0.0110 (10)
C39	0.0142 (12)	0.0293 (14)	0.0235 (13)	0.0013 (10)	−0.0040 (10)	−0.0092 (11)
C40	0.0204 (13)	0.0209 (13)	0.0227 (12)	0.0033 (10)	−0.0072 (10)	−0.0059 (10)
C41	0.0326 (16)	0.0252 (15)	0.0342 (15)	−0.0025 (12)	−0.0014 (12)	0.0004 (12)
C42	0.0250 (14)	0.0355 (16)	0.0325 (15)	−0.0094 (12)	−0.0036 (11)	−0.0063 (12)
C43	0.0146 (12)	0.0171 (12)	0.0212 (12)	−0.0031 (10)	−0.0024 (9)	−0.0038 (9)
C44	0.0176 (13)	0.0209 (13)	0.0311 (14)	0.0012 (10)	−0.0041 (10)	−0.0115 (11)
C45	0.0165 (12)	0.0219 (13)	0.0325 (14)	0.0037 (10)	−0.0083 (10)	−0.0081 (11)
C46	0.0214 (13)	0.0195 (13)	0.0249 (13)	−0.0016 (10)	−0.0063 (10)	−0.0069 (10)
C47	0.0224 (13)	0.0183 (13)	0.0272 (13)	0.0029 (10)	−0.0043 (10)	−0.0083 (10)
C48	0.0181 (12)	0.0177 (12)	0.0274 (13)	0.0008 (10)	−0.0061 (10)	−0.0046 (10)
C49	0.0318 (15)	0.0338 (16)	0.0254 (14)	0.0011 (12)	−0.0087 (11)	−0.0034 (12)
C50	0.057 (2)	0.055 (2)	0.0333 (16)	0.0227 (17)	−0.0205 (15)	−0.0239 (15)
Ni2	0.01312 (15)	0.01556 (15)	0.01360 (14)	0.00094 (12)	−0.00360 (11)	−0.00327 (11)
N11	0.0140 (10)	0.0143 (10)	0.0187 (10)	−0.0005 (8)	−0.0050 (8)	−0.0027 (8)
N12	0.0142 (10)	0.0142 (10)	0.0172 (10)	0.0002 (8)	−0.0041 (8)	−0.0024 (8)
N13	0.0147 (10)	0.0192 (10)	0.0187 (10)	0.0014 (8)	−0.0032 (8)	−0.0068 (8)
N14	0.0130 (10)	0.0167 (10)	0.0196 (10)	0.0016 (8)	−0.0053 (8)	−0.0035 (8)
N15	0.0124 (10)	0.0175 (10)	0.0159 (9)	0.0040 (8)	−0.0032 (7)	−0.0044 (8)
N16	0.0159 (10)	0.0173 (10)	0.0222 (10)	0.0014 (8)	−0.0026 (8)	−0.0061 (8)
N17	0.0173 (11)	0.0253 (12)	0.0309 (12)	0.0039 (9)	−0.0101 (9)	−0.0022 (9)
N18	0.0465 (15)	0.0418 (15)	0.0183 (11)	−0.0026 (12)	0.0030 (10)	−0.0106 (10)
N19	0.0212 (11)	0.0263 (12)	0.0224 (11)	−0.0051 (9)	0.0002 (9)	−0.0041 (9)
N20	0.0332 (13)	0.0223 (12)	0.0254 (11)	0.0000 (10)	−0.0118 (9)	−0.0038 (9)
C51	0.0314 (15)	0.0311 (15)	0.0215 (13)	0.0138 (12)	−0.0076 (11)	−0.0112 (11)
C52	0.0172 (12)	0.0156 (12)	0.0194 (12)	0.0002 (10)	−0.0040 (9)	−0.0046 (9)
C53	0.0178 (12)	0.0147 (12)	0.0181 (11)	−0.0019 (9)	−0.0048 (9)	−0.0033 (9)
C54	0.0244 (13)	0.0229 (13)	0.0171 (12)	0.0028 (11)	−0.0044 (10)	−0.0039 (10)
C55	0.0278 (14)	0.0286 (14)	0.0163 (12)	0.0024 (11)	−0.0099 (10)	−0.0023 (10)
C56	0.0199 (13)	0.0195 (13)	0.0236 (13)	0.0042 (10)	−0.0094 (10)	−0.0022 (10)
C57	0.0146 (12)	0.0144 (12)	0.0218 (12)	0.0002 (9)	−0.0051 (9)	−0.0030 (9)
C58	0.0132 (11)	0.0157 (12)	0.0221 (12)	−0.0005 (9)	−0.0055 (9)	−0.0038 (9)
C59	0.0224 (13)	0.0250 (14)	0.0263 (13)	0.0071 (11)	−0.0072 (10)	−0.0057 (11)
C60	0.0246 (14)	0.0296 (14)	0.0243 (13)	−0.0021 (11)	−0.0082 (10)	−0.0105 (11)
C61	0.0133 (12)	0.0210 (13)	0.0196 (12)	0.0026 (10)	−0.0077 (9)	−0.0053 (10)
C62	0.0175 (12)	0.0194 (12)	0.0199 (12)	0.0052 (10)	−0.0061 (9)	−0.0044 (10)
C63	0.0255 (14)	0.0281 (14)	0.0187 (12)	0.0050 (11)	−0.0085 (10)	−0.0043 (10)
C64	0.0323 (15)	0.0339 (15)	0.0150 (12)	0.0057 (12)	−0.0032 (11)	−0.0017 (11)
C65	0.0219 (13)	0.0254 (14)	0.0219 (13)	0.0015 (11)	0.0013 (10)	0.0007 (10)
C66	0.0149 (12)	0.0174 (12)	0.0209 (12)	0.0051 (10)	−0.0014 (9)	−0.0036 (10)
C67	0.0125 (11)	0.0160 (12)	0.0235 (12)	0.0023 (9)	−0.0007 (9)	−0.0036 (10)
C68	0.0175 (13)	0.0248 (14)	0.0265 (13)	−0.0025 (11)	0.0027 (10)	−0.0036 (11)
C69	0.0157 (12)	0.0174 (12)	0.0155 (11)	0.0028 (9)	−0.0042 (9)	−0.0059 (9)
C70	0.0191 (12)	0.0196 (13)	0.0199 (12)	−0.0006 (10)	−0.0031 (10)	−0.0015 (10)
C71	0.0128 (12)	0.0221 (13)	0.0246 (13)	0.0006 (10)	−0.0006 (9)	−0.0064 (10)
C72	0.0186 (12)	0.0182 (12)	0.0217 (12)	0.0012 (10)	−0.0059 (10)	−0.0080 (10)
C73	0.0169 (12)	0.0183 (12)	0.0199 (12)	−0.0001 (10)	−0.0032 (9)	−0.0012 (10)
C74	0.0147 (12)	0.0197 (12)	0.0196 (12)	−0.0004 (10)	−0.0016 (9)	−0.0036 (10)
C75	0.0180 (13)	0.0260 (14)	0.0443 (16)	0.0040 (11)	−0.0097 (12)	−0.0114 (12)
C76	0.0277 (15)	0.0309 (15)	0.0306 (14)	0.0078 (12)	−0.0118 (11)	−0.0010 (12)
C77	0.0144 (12)	0.0205 (13)	0.0183 (11)	0.0063 (10)	−0.0051 (9)	−0.0057 (10)
C78	0.0187 (12)	0.0189 (13)	0.0205 (12)	0.0023 (10)	−0.0018 (10)	−0.0023 (10)
C79	0.0259 (14)	0.0205 (13)	0.0236 (13)	0.0008 (11)	−0.0045 (10)	−0.0080 (10)
C80	0.0276 (14)	0.0248 (14)	0.0192 (12)	0.0072 (11)	−0.0022 (10)	−0.0057 (10)
C81	0.0210 (13)	0.0257 (14)	0.0250 (13)	0.0022 (11)	0.0047 (10)	−0.0019 (11)
C82	0.0142 (12)	0.0212 (13)	0.0294 (13)	0.0007 (10)	−0.0027 (10)	−0.0074 (10)
C83	0.075 (3)	0.063 (2)	0.0260 (16)	−0.014 (2)	−0.0068 (16)	−0.0183 (15)
C84	0.061 (2)	0.055 (2)	0.0230 (15)	0.0020 (18)	0.0058 (14)	−0.0063 (14)
C85	0.0156 (12)	0.0180 (12)	0.0193 (12)	−0.0011 (10)	−0.0029 (9)	−0.0061 (9)
C86	0.0200 (13)	0.0224 (13)	0.0229 (12)	0.0021 (10)	−0.0066 (10)	−0.0040 (10)
C87	0.0156 (12)	0.0271 (14)	0.0255 (13)	−0.0014 (10)	−0.0031 (10)	−0.0066 (11)
C88	0.0205 (13)	0.0217 (13)	0.0182 (12)	−0.0034 (10)	0.0006 (9)	−0.0104 (10)
C89	0.0216 (13)	0.0206 (13)	0.0192 (12)	−0.0001 (10)	−0.0054 (10)	−0.0029 (10)
C90	0.0145 (12)	0.0232 (13)	0.0218 (12)	0.0004 (10)	−0.0064 (9)	−0.0069 (10)
C91	0.0217 (14)	0.0330 (16)	0.0327 (15)	−0.0094 (12)	0.0023 (11)	−0.0077 (12)
C92	0.0334 (16)	0.0322 (16)	0.0245 (14)	−0.0057 (13)	0.0006 (11)	0.0001 (11)
C93	0.0154 (12)	0.0170 (12)	0.0196 (12)	−0.0051 (10)	−0.0014 (9)	−0.0029 (9)
C94	0.0178 (13)	0.0235 (14)	0.0324 (14)	0.0021 (10)	−0.0033 (10)	−0.0128 (11)
C95	0.0180 (13)	0.0249 (14)	0.0369 (15)	0.0049 (11)	−0.0104 (11)	−0.0077 (11)
C96	0.0221 (13)	0.0166 (12)	0.0230 (12)	−0.0057 (10)	−0.0046 (10)	−0.0009 (10)
C97	0.0247 (14)	0.0196 (13)	0.0280 (13)	0.0013 (11)	−0.0025 (11)	−0.0093 (10)
C98	0.0176 (12)	0.0185 (13)	0.0280 (13)	0.0036 (10)	−0.0052 (10)	−0.0078 (10)
C99	0.0399 (17)	0.0326 (16)	0.0302 (15)	0.0022 (13)	−0.0150 (13)	0.0001 (12)
C100	0.0505 (19)	0.0433 (18)	0.0288 (15)	0.0067 (15)	−0.0130 (13)	−0.0142 (13)
Cl1	0.0372 (4)	0.0388 (4)	0.0420 (4)	0.0156 (3)	−0.0163 (3)	−0.0197 (3)
Cl2	0.0301 (3)	0.0307 (4)	0.0248 (3)	0.0085 (3)	−0.0075 (3)	−0.0091 (3)
Cl3	0.0377 (4)	0.0244 (3)	0.0230 (3)	0.0058 (3)	−0.0118 (3)	−0.0037 (3)
Cl4	0.0318 (3)	0.0256 (3)	0.0227 (3)	0.0056 (3)	−0.0119 (3)	−0.0043 (2)
C1S	0.0398 (17)	0.0360 (17)	0.0377 (16)	0.0043 (14)	−0.0036 (13)	−0.0143 (13)
Cl5	0.0444 (5)	0.0626 (6)	0.0497 (5)	−0.0157 (4)	0.0080 (4)	−0.0278 (4)
Cl6	0.0417 (4)	0.0436 (4)	0.0466 (4)	0.0194 (4)	−0.0126 (3)	−0.0136 (4)
C2S	0.065 (2)	0.0424 (19)	0.0442 (18)	0.0049 (17)	−0.0361 (17)	−0.0097 (15)
Cl7	0.0575 (5)	0.0495 (5)	0.0516 (5)	0.0051 (4)	−0.0162 (4)	−0.0146 (4)
Cl8	0.0694 (6)	0.0399 (5)	0.0447 (5)	0.0032 (4)	−0.0117 (4)	−0.0145 (4)
C3S	0.0442 (18)	0.0299 (16)	0.0341 (15)	0.0086 (13)	−0.0093 (13)	−0.0107 (12)
Cl9	0.0470 (5)	0.0439 (4)	0.0336 (4)	−0.0046 (4)	−0.0058 (3)	−0.0104 (3)
Cl10	0.0378 (4)	0.0386 (5)	0.0687 (6)	0.0053 (4)	0.0097 (4)	−0.0011 (4)
C4S	0.0419 (18)	0.0387 (18)	0.0351 (16)	−0.0035 (14)	−0.0025 (13)	−0.0130 (13)
Cl11	0.0483 (5)	0.0393 (4)	0.0457 (4)	0.0161 (4)	−0.0162 (4)	−0.0152 (3)
Cl12	0.0410 (5)	0.0649 (6)	0.0500 (5)	−0.0092 (4)	−0.0063 (4)	−0.0249 (4)
O1	0.0311 (11)	0.0299 (11)	0.0288 (10)	0.0007 (9)	−0.0081 (8)	−0.0037 (8)
O2	0.0390 (12)	0.0301 (11)	0.0309 (10)	0.0060 (9)	−0.0106 (9)	−0.0035 (8)
O3	0.0683 (15)	0.0297 (11)	0.0323 (11)	0.0198 (11)	−0.0264 (10)	−0.0110 (9)
O4	0.0944 (19)	0.0404 (13)	0.0651 (15)	0.0388 (13)	−0.0599 (15)	−0.0272 (12)

Geometric parameters (Å, º)

Ni1—N2	1.9694 (18)	N14—C61	1.285 (3)
Ni1—N5	1.9725 (18)	N14—C85	1.422 (3)
Ni1—N3	2.0844 (18)	N15—C62	1.331 (3)
Ni1—N4	2.0948 (19)	N15—C66	1.334 (3)
Ni1—N1	2.1243 (19)	N16—C67	1.280 (3)
Ni1—N6	2.1354 (19)	N16—C93	1.427 (3)
N1—C2	1.277 (3)	N17—C72	1.388 (3)
N1—C19	1.432 (3)	N17—C76	1.445 (3)
N2—C7	1.338 (3)	N17—C75	1.451 (3)
N2—C3	1.340 (3)	N18—C80	1.382 (3)
N3—C8	1.286 (3)	N18—C83	1.434 (4)
N3—C27	1.421 (3)	N18—C84	1.441 (4)
N4—C11	1.284 (3)	N19—C88	1.381 (3)
N4—C35	1.423 (3)	N19—C91	1.450 (3)
N5—C12	1.328 (3)	N19—C92	1.452 (3)
N5—C16	1.336 (3)	N20—C96	1.386 (3)
N6—C17	1.281 (3)	N20—C100	1.447 (3)
N6—C43	1.429 (3)	N20—C99	1.458 (3)
N7—C22	1.376 (3)	C51—C52	1.489 (3)
N7—C25	1.436 (4)	C51—H51A	0.9800
N7—C26	1.437 (4)	C51—H51B	0.9800
N8—C30	1.372 (3)	C51—H51C	0.9800
N8—C34	1.434 (3)	C52—C53	1.489 (3)
N8—C33	1.443 (3)	C53—C54	1.382 (3)
N9—C38	1.377 (3)	C54—C55	1.382 (3)
N9—C41	1.451 (3)	C54—H54	0.9500
N9—C42	1.456 (3)	C55—C56	1.388 (3)
N10—C46	1.376 (3)	C55—H55	0.9500
N10—C50	1.434 (3)	C56—C57	1.379 (3)
N10—C49	1.450 (3)	C56—H56	0.9500
C1—C2	1.494 (3)	C57—C58	1.489 (3)
C1—H1A	0.9800	C58—C59	1.490 (3)
C1—H1B	0.9800	C59—H59A	0.9800
C1—H1C	0.9800	C59—H59B	0.9800
C2—C3	1.489 (3)	C59—H59C	0.9800
C3—C4	1.380 (3)	C60—C61	1.493 (3)
C4—C5	1.387 (3)	C60—H60A	0.9800
C4—H4	0.9500	C60—H60B	0.9800
C5—C6	1.384 (3)	C60—H60C	0.9800
C5—H5	0.9500	C61—C62	1.484 (3)
C6—C7	1.386 (3)	C62—C63	1.384 (3)
C6—H6	0.9500	C63—C64	1.379 (4)
C7—C8	1.486 (3)	C63—H63	0.9500
C8—C9	1.485 (3)	C64—C65	1.382 (4)
C9—H9A	0.9800	C64—H64	0.9500
C9—H9B	0.9800	C65—C66	1.382 (3)
C9—H9C	0.9800	C65—H65	0.9500
C10—C11	1.491 (3)	C66—C67	1.488 (3)
C10—H10A	0.9800	C67—C68	1.489 (3)
C10—H10B	0.9800	C68—H68A	0.9800
C10—H10C	0.9800	C68—H68B	0.9800
C11—C12	1.486 (3)	C68—H68C	0.9800
C12—C13	1.383 (3)	C69—C74	1.384 (3)
C13—C14	1.383 (4)	C69—C70	1.387 (3)
C13—H13	0.9500	C70—C71	1.377 (3)
C14—C15	1.381 (4)	C70—H70	0.9500
C14—H14	0.9500	C71—C72	1.398 (3)
C15—C16	1.383 (3)	C71—H71	0.9500
C15—H15	0.9500	C72—C73	1.400 (3)
C16—C17	1.482 (3)	C73—C74	1.379 (3)
C17—C18	1.488 (3)	C73—H73	0.9500
C18—H18A	0.9800	C74—H74	0.9500
C18—H18B	0.9800	C75—H75A	0.9800
C18—H18C	0.9800	C75—H75B	0.9800
C19—C24	1.377 (3)	C75—H75C	0.9800
C19—C20	1.389 (3)	C76—H76A	0.9800
C20—C21	1.377 (3)	C76—H76B	0.9800
C20—H20	0.9500	C76—H76C	0.9800
C21—C22	1.405 (4)	C77—C78	1.373 (3)
C21—H21	0.9500	C77—C82	1.390 (3)
C22—C23	1.398 (3)	C78—C79	1.383 (3)
C23—C24	1.384 (3)	C78—H78	0.9500
C23—H23	0.9500	C79—C80	1.401 (3)
C24—H24	0.9500	C79—H79	0.9500
C25—H25A	0.9800	C80—C81	1.403 (4)
C25—H25B	0.9800	C81—C82	1.373 (3)
C25—H25C	0.9800	C81—H81	0.9500
C26—H26A	0.9800	C82—H82	0.9500
C26—H26B	0.9800	C83—H83A	0.9800
C26—H26C	0.9800	C83—H83B	0.9800
C27—C32	1.383 (3)	C83—H83C	0.9800
C27—C28	1.387 (3)	C84—H84A	0.9800
C28—C29	1.373 (3)	C84—H84B	0.9800
C28—H28	0.9500	C84—H84C	0.9800
C29—C30	1.402 (3)	C85—C86	1.386 (3)
C29—H29	0.9500	C85—C90	1.387 (3)
C30—C31	1.403 (3)	C86—C87	1.375 (3)
C31—C32	1.376 (3)	C86—H86	0.9500
C31—H31	0.9500	C87—C88	1.404 (3)
C32—H32	0.9500	C87—H87	0.9500
C33—H33A	0.9800	C88—C89	1.405 (3)
C33—H33B	0.9800	C89—C90	1.379 (3)
C33—H33C	0.9800	C89—H89	0.9500
C34—H34A	0.9800	C90—H90	0.9500
C34—H34B	0.9800	C91—H91A	0.9800
C34—H34C	0.9800	C91—H91B	0.9800
C35—C36	1.381 (3)	C91—H91C	0.9800
C35—C40	1.390 (3)	C92—H92A	0.9800
C36—C37	1.379 (3)	C92—H92B	0.9800
C36—H36	0.9500	C92—H92C	0.9800
C37—C38	1.406 (3)	C93—C94	1.379 (3)
C37—H37	0.9500	C93—C98	1.384 (3)
C38—C39	1.404 (3)	C94—C95	1.378 (3)
C39—C40	1.376 (3)	C94—H94	0.9500
C39—H39	0.9500	C95—C96	1.400 (3)
C40—H40	0.9500	C95—H95	0.9500
C41—H41A	0.9800	C96—C97	1.396 (3)
C41—H41B	0.9800	C97—C98	1.377 (3)
C41—H41C	0.9800	C97—H97	0.9500
C42—H42A	0.9800	C98—H98	0.9500
C42—H42B	0.9800	C99—H99A	0.9800
C42—H42C	0.9800	C99—H99B	0.9800
C43—C44	1.378 (3)	C99—H99C	0.9800
C43—C48	1.386 (3)	C100—H10D	0.9800
C44—C45	1.377 (3)	C100—H10E	0.9800
C44—H44	0.9500	C100—H10F	0.9800
C45—C46	1.401 (3)	C1S—Cl5	1.761 (3)
C45—H45	0.9500	C1S—Cl6	1.762 (3)
C46—C47	1.400 (3)	C1S—H1SA	0.9900
C47—C48	1.377 (3)	C1S—H1SB	0.9900
C47—H47	0.9500	C2S—Cl8	1.754 (3)
C48—H48	0.9500	C2S—Cl7	1.804 (3)
C49—H49A	0.9800	C2S—H2SA	0.9900
C49—H49B	0.9800	C2S—H2SB	0.9900
C49—H49C	0.9800	C3S—Cl10	1.747 (3)
C50—H50A	0.9800	C3S—Cl9	1.768 (3)
C50—H50B	0.9800	C3S—H3SA	0.9900
C50—H50C	0.9800	C3S—H3SB	0.9900
Ni2—N12	1.9658 (18)	C4S—Cl12	1.757 (3)
Ni2—N15	1.9711 (18)	C4S—Cl11	1.762 (3)
Ni2—N14	2.0909 (19)	C4S—H4SA	0.9900
Ni2—N11	2.0977 (19)	C4S—H4SB	0.9900
Ni2—N13	2.1188 (19)	O1—H1OA	0.9059
Ni2—N16	2.141 (2)	O1—H1OB	0.8792
N11—C52	1.281 (3)	O2—H2OA	1.0124
N11—C69	1.424 (3)	O2—H2OB	0.9488
N12—C53	1.331 (3)	O3—H3OA	0.8977
N12—C57	1.338 (3)	O3—H3OB	0.8681
N13—C58	1.281 (3)	O4—H4OA	0.9400
N13—C77	1.432 (3)	O4—H4OB	1.0754
N2—Ni1—N5	167.57 (8)	N13—Ni2—N16	93.21 (7)
N2—Ni1—N3	77.92 (7)	C52—N11—C69	122.23 (19)
N5—Ni1—N3	111.32 (7)	C52—N11—Ni2	114.90 (15)
N2—Ni1—N4	110.91 (7)	C69—N11—Ni2	122.67 (14)
N5—Ni1—N4	77.83 (8)	C53—N12—C57	121.22 (19)
N3—Ni1—N4	92.14 (7)	C53—N12—Ni2	117.99 (15)
N2—Ni1—N1	76.66 (7)	C57—N12—Ni2	118.85 (15)
N5—Ni1—N1	94.65 (7)	C58—N13—C77	123.3 (2)
N3—Ni1—N1	153.98 (7)	C58—N13—Ni2	115.75 (15)
N4—Ni1—N1	91.75 (7)	C77—N13—Ni2	120.70 (14)
N2—Ni1—N6	94.89 (7)	C61—N14—C85	120.50 (19)
N5—Ni1—N6	76.68 (8)	C61—N14—Ni2	114.47 (15)
N3—Ni1—N6	93.36 (7)	C85—N14—Ni2	125.02 (14)
N4—Ni1—N6	154.19 (7)	C62—N15—C66	121.43 (19)
N1—Ni1—N6	94.25 (7)	C62—N15—Ni2	118.25 (16)
C2—N1—C19	123.0 (2)	C66—N15—Ni2	119.56 (15)
C2—N1—Ni1	115.82 (15)	C67—N16—C93	122.8 (2)
C19—N1—Ni1	120.76 (14)	C67—N16—Ni2	114.91 (16)
C7—N2—C3	121.08 (19)	C93—N16—Ni2	121.82 (14)
C7—N2—Ni1	117.70 (15)	C72—N17—C76	119.4 (2)
C3—N2—Ni1	118.99 (15)	C72—N17—C75	119.1 (2)
C8—N3—C27	121.54 (19)	C76—N17—C75	115.2 (2)
C8—N3—Ni1	115.05 (15)	C80—N18—C83	118.1 (2)
C27—N3—Ni1	123.16 (14)	C80—N18—C84	118.2 (2)
C11—N4—C35	120.56 (19)	C83—N18—C84	117.8 (2)
C11—N4—Ni1	114.91 (16)	C88—N19—C91	118.9 (2)
C35—N4—Ni1	124.53 (14)	C88—N19—C92	118.0 (2)
C12—N5—C16	121.6 (2)	C91—N19—C92	114.2 (2)
C12—N5—Ni1	118.15 (16)	C96—N20—C100	118.0 (2)
C16—N5—Ni1	119.28 (16)	C96—N20—C99	117.7 (2)
C17—N6—C43	123.4 (2)	C100—N20—C99	114.8 (2)
C17—N6—Ni1	115.06 (16)	C52—C51—H51A	109.5
C43—N6—Ni1	121.40 (14)	C52—C51—H51B	109.5
C22—N7—C25	120.1 (2)	H51A—C51—H51B	109.5
C22—N7—C26	120.6 (3)	C52—C51—H51C	109.5
C25—N7—C26	119.2 (2)	H51A—C51—H51C	109.5
C30—N8—C34	120.0 (2)	H51B—C51—H51C	109.5
C30—N8—C33	120.6 (2)	N11—C52—C51	126.4 (2)
C34—N8—C33	118.1 (2)	N11—C52—C53	114.9 (2)
C38—N9—C41	118.4 (2)	C51—C52—C53	118.7 (2)
C38—N9—C42	118.8 (2)	N12—C53—C54	121.0 (2)
C41—N9—C42	114.8 (2)	N12—C53—C52	112.90 (19)
C46—N10—C50	119.4 (2)	C54—C53—C52	126.1 (2)
C46—N10—C49	119.4 (2)	C53—C54—C55	118.4 (2)
C50—N10—C49	118.1 (2)	C53—C54—H54	120.8
C2—C1—H1A	109.5	C55—C54—H54	120.8
C2—C1—H1B	109.5	C54—C55—C56	120.2 (2)
H1A—C1—H1B	109.5	C54—C55—H55	119.9
C2—C1—H1C	109.5	C56—C55—H55	119.9
H1A—C1—H1C	109.5	C57—C56—C55	118.2 (2)
H1B—C1—H1C	109.5	C57—C56—H56	120.9
N1—C2—C3	114.3 (2)	C55—C56—H56	120.9
N1—C2—C1	125.9 (2)	N12—C57—C56	121.0 (2)
C3—C2—C1	119.8 (2)	N12—C57—C58	113.09 (19)
N2—C3—C4	121.0 (2)	C56—C57—C58	125.9 (2)
N2—C3—C2	112.76 (19)	N13—C58—C57	114.1 (2)
C4—C3—C2	126.2 (2)	N13—C58—C59	125.8 (2)
C3—C4—C5	118.1 (2)	C57—C58—C59	120.1 (2)
C3—C4—H4	120.9	C58—C59—H59A	109.5
C5—C4—H4	120.9	C58—C59—H59B	109.5
C6—C5—C4	120.7 (2)	H59A—C59—H59B	109.5
C6—C5—H5	119.7	C58—C59—H59C	109.5
C4—C5—H5	119.7	H59A—C59—H59C	109.5
C5—C6—C7	118.0 (2)	H59B—C59—H59C	109.5
C5—C6—H6	121.0	C61—C60—H60A	109.5
C7—C6—H6	121.0	C61—C60—H60B	109.5
N2—C7—C6	121.0 (2)	H60A—C60—H60B	109.5
N2—C7—C8	112.55 (19)	C61—C60—H60C	109.5
C6—C7—C8	126.4 (2)	H60A—C60—H60C	109.5
N3—C8—C9	126.2 (2)	H60B—C60—H60C	109.5
N3—C8—C7	115.0 (2)	N14—C61—C62	115.5 (2)
C9—C8—C7	118.7 (2)	N14—C61—C60	126.2 (2)
C8—C9—H9A	109.5	C62—C61—C60	118.2 (2)
C8—C9—H9B	109.5	N15—C62—C63	120.7 (2)
H9A—C9—H9B	109.5	N15—C62—C61	113.01 (19)
C8—C9—H9C	109.5	C63—C62—C61	126.2 (2)
H9A—C9—H9C	109.5	C64—C63—C62	118.3 (2)
H9B—C9—H9C	109.5	C64—C63—H63	120.9
C11—C10—H10A	109.5	C62—C63—H63	120.9
C11—C10—H10B	109.5	C63—C64—C65	120.5 (2)
H10A—C10—H10B	109.5	C63—C64—H64	119.8
C11—C10—H10C	109.5	C65—C64—H64	119.8
H10A—C10—H10C	109.5	C64—C65—C66	118.3 (2)
H10B—C10—H10C	109.5	C64—C65—H65	120.9
N4—C11—C12	114.9 (2)	C66—C65—H65	120.9
N4—C11—C10	126.9 (2)	N15—C66—C65	120.7 (2)
C12—C11—C10	118.1 (2)	N15—C66—C67	113.43 (19)
N5—C12—C13	120.5 (2)	C65—C66—C67	125.8 (2)
N5—C12—C11	113.50 (19)	N16—C67—C66	114.8 (2)
C13—C12—C11	126.0 (2)	N16—C67—C68	126.2 (2)
C12—C13—C14	118.7 (2)	C66—C67—C68	118.9 (2)
C12—C13—H13	120.7	C67—C68—H68A	109.5
C14—C13—H13	120.7	C67—C68—H68B	109.5
C15—C14—C13	120.0 (2)	H68A—C68—H68B	109.5
C15—C14—H14	120.0	C67—C68—H68C	109.5
C13—C14—H14	120.0	H68A—C68—H68C	109.5
C14—C15—C16	118.5 (2)	H68B—C68—H68C	109.5
C14—C15—H15	120.7	C74—C69—C70	118.5 (2)
C16—C15—H15	120.7	C74—C69—N11	119.0 (2)
N5—C16—C15	120.6 (2)	C70—C69—N11	122.3 (2)
N5—C16—C17	113.43 (19)	C71—C70—C69	120.9 (2)
C15—C16—C17	126.0 (2)	C71—C70—H70	119.6
N6—C17—C16	114.8 (2)	C69—C70—H70	119.6
N6—C17—C18	126.1 (2)	C70—C71—C72	121.1 (2)
C16—C17—C18	119.1 (2)	C70—C71—H71	119.4
C17—C18—H18A	109.5	C72—C71—H71	119.4
C17—C18—H18B	109.5	N17—C72—C71	121.9 (2)
H18A—C18—H18B	109.5	N17—C72—C73	120.5 (2)
C17—C18—H18C	109.5	C71—C72—C73	117.6 (2)
H18A—C18—H18C	109.5	C74—C73—C72	120.8 (2)
H18B—C18—H18C	109.5	C74—C73—H73	119.6
C24—C19—C20	119.3 (2)	C72—C73—H73	119.6
C24—C19—N1	119.3 (2)	C73—C74—C69	121.1 (2)
C20—C19—N1	120.5 (2)	C73—C74—H74	119.4
C21—C20—C19	120.5 (2)	C69—C74—H74	119.4
C21—C20—H20	119.7	N17—C75—H75A	109.5
C19—C20—H20	119.7	N17—C75—H75B	109.5
C20—C21—C22	120.8 (2)	H75A—C75—H75B	109.5
C20—C21—H21	119.6	N17—C75—H75C	109.5
C22—C21—H21	119.6	H75A—C75—H75C	109.5
N7—C22—C23	120.7 (2)	H75B—C75—H75C	109.5
N7—C22—C21	121.4 (2)	N17—C76—H76A	109.5
C23—C22—C21	117.9 (2)	N17—C76—H76B	109.5
C24—C23—C22	120.7 (2)	H76A—C76—H76B	109.5
C24—C23—H23	119.6	N17—C76—H76C	109.5
C22—C23—H23	119.6	H76A—C76—H76C	109.5
C19—C24—C23	120.7 (2)	H76B—C76—H76C	109.5
C19—C24—H24	119.6	C78—C77—C82	119.0 (2)
C23—C24—H24	119.6	C78—C77—N13	119.4 (2)
N7—C25—H25A	109.5	C82—C77—N13	120.6 (2)
N7—C25—H25B	109.5	C77—C78—C79	121.0 (2)
H25A—C25—H25B	109.5	C77—C78—H78	119.5
N7—C25—H25C	109.5	C79—C78—H78	119.5
H25A—C25—H25C	109.5	C78—C79—C80	120.8 (2)
H25B—C25—H25C	109.5	C78—C79—H79	119.6
N7—C26—H26A	109.5	C80—C79—H79	119.6
N7—C26—H26B	109.5	N18—C80—C79	120.0 (2)
H26A—C26—H26B	109.5	N18—C80—C81	122.6 (2)
N7—C26—H26C	109.5	C79—C80—C81	117.4 (2)
H26A—C26—H26C	109.5	C82—C81—C80	121.1 (2)
H26B—C26—H26C	109.5	C82—C81—H81	119.4
C32—C27—C28	118.5 (2)	C80—C81—H81	119.4
C32—C27—N3	119.5 (2)	C81—C82—C77	120.7 (2)
C28—C27—N3	121.9 (2)	C81—C82—H82	119.7
C29—C28—C27	121.3 (2)	C77—C82—H82	119.7
C29—C28—H28	119.4	N18—C83—H83A	109.5
C27—C28—H28	119.4	N18—C83—H83B	109.5
C28—C29—C30	120.7 (2)	H83A—C83—H83B	109.5
C28—C29—H29	119.6	N18—C83—H83C	109.5
C30—C29—H29	119.6	H83A—C83—H83C	109.5
N8—C30—C29	121.5 (2)	H83B—C83—H83C	109.5
N8—C30—C31	121.0 (2)	N18—C84—H84A	109.5
C29—C30—C31	117.5 (2)	N18—C84—H84B	109.5
C32—C31—C30	121.1 (2)	H84A—C84—H84B	109.5
C32—C31—H31	119.5	N18—C84—H84C	109.5
C30—C31—H31	119.5	H84A—C84—H84C	109.5
C31—C32—C27	120.8 (2)	H84B—C84—H84C	109.5
C31—C32—H32	119.6	C86—C85—C90	118.7 (2)
C27—C32—H32	119.6	C86—C85—N14	121.3 (2)
N8—C33—H33A	109.5	C90—C85—N14	120.0 (2)
N8—C33—H33B	109.5	C87—C86—C85	121.0 (2)
H33A—C33—H33B	109.5	C87—C86—H86	119.5
N8—C33—H33C	109.5	C85—C86—H86	119.5
H33A—C33—H33C	109.5	C86—C87—C88	121.2 (2)
H33B—C33—H33C	109.5	C86—C87—H87	119.4
N8—C34—H34A	109.5	C88—C87—H87	119.4
N8—C34—H34B	109.5	N19—C88—C87	121.1 (2)
H34A—C34—H34B	109.5	N19—C88—C89	121.8 (2)
N8—C34—H34C	109.5	C87—C88—C89	117.1 (2)
H34A—C34—H34C	109.5	C90—C89—C88	121.2 (2)
H34B—C34—H34C	109.5	C90—C89—H89	119.4
C36—C35—C40	118.9 (2)	C88—C89—H89	119.4
C36—C35—N4	120.1 (2)	C89—C90—C85	120.8 (2)
C40—C35—N4	121.0 (2)	C89—C90—H90	119.6
C37—C36—C35	120.9 (2)	C85—C90—H90	119.6
C37—C36—H36	119.5	N19—C91—H91A	109.5
C35—C36—H36	119.5	N19—C91—H91B	109.5
C36—C37—C38	121.2 (2)	H91A—C91—H91B	109.5
C36—C37—H37	119.4	N19—C91—H91C	109.5
C38—C37—H37	119.4	H91A—C91—H91C	109.5
N9—C38—C39	121.3 (2)	H91B—C91—H91C	109.5
N9—C38—C37	121.7 (2)	N19—C92—H92A	109.5
C39—C38—C37	116.9 (2)	N19—C92—H92B	109.5
C40—C39—C38	121.6 (2)	H92A—C92—H92B	109.5
C40—C39—H39	119.2	N19—C92—H92C	109.5
C38—C39—H39	119.2	H92A—C92—H92C	109.5
C39—C40—C35	120.5 (2)	H92B—C92—H92C	109.5
C39—C40—H40	119.7	C94—C93—C98	118.3 (2)
C35—C40—H40	119.7	C94—C93—N16	121.3 (2)
N9—C41—H41A	109.5	C98—C93—N16	119.8 (2)
N9—C41—H41B	109.5	C95—C94—C93	120.9 (2)
H41A—C41—H41B	109.5	C95—C94—H94	119.5
N9—C41—H41C	109.5	C93—C94—H94	119.5
H41A—C41—H41C	109.5	C94—C95—C96	121.7 (2)
H41B—C41—H41C	109.5	C94—C95—H95	119.2
N9—C42—H42A	109.5	C96—C95—H95	119.2
N9—C42—H42B	109.5	N20—C96—C97	122.2 (2)
H42A—C42—H42B	109.5	N20—C96—C95	121.4 (2)
N9—C42—H42C	109.5	C97—C96—C95	116.4 (2)
H42A—C42—H42C	109.5	C98—C97—C96	121.7 (2)
H42B—C42—H42C	109.5	C98—C97—H97	119.2
C44—C43—C48	118.5 (2)	C96—C97—H97	119.2
C44—C43—N6	121.2 (2)	C97—C98—C93	120.9 (2)
C48—C43—N6	119.5 (2)	C97—C98—H98	119.5
C45—C44—C43	121.0 (2)	C93—C98—H98	119.5
C45—C44—H44	119.5	N20—C99—H99A	109.5
C43—C44—H44	119.5	N20—C99—H99B	109.5
C44—C45—C46	121.4 (2)	H99A—C99—H99B	109.5
C44—C45—H45	119.3	N20—C99—H99C	109.5
C46—C45—H45	119.3	H99A—C99—H99C	109.5
N10—C46—C47	121.7 (2)	H99B—C99—H99C	109.5
N10—C46—C45	121.5 (2)	N20—C100—H10D	109.5
C47—C46—C45	116.8 (2)	N20—C100—H10E	109.5
C48—C47—C46	121.3 (2)	H10D—C100—H10E	109.5
C48—C47—H47	119.4	N20—C100—H10F	109.5
C46—C47—H47	119.4	H10D—C100—H10F	109.5
C47—C48—C43	120.9 (2)	H10E—C100—H10F	109.5
C47—C48—H48	119.5	Cl5—C1S—Cl6	110.65 (16)
C43—C48—H48	119.5	Cl5—C1S—H1SA	109.5
N10—C49—H49A	109.5	Cl6—C1S—H1SA	109.5
N10—C49—H49B	109.5	Cl5—C1S—H1SB	109.5
H49A—C49—H49B	109.5	Cl6—C1S—H1SB	109.5
N10—C49—H49C	109.5	H1SA—C1S—H1SB	108.1
H49A—C49—H49C	109.5	Cl8—C2S—Cl7	109.50 (16)
H49B—C49—H49C	109.5	Cl8—C2S—H2SA	109.8
N10—C50—H50A	109.5	Cl7—C2S—H2SA	109.8
N10—C50—H50B	109.5	Cl8—C2S—H2SB	109.8
H50A—C50—H50B	109.5	Cl7—C2S—H2SB	109.8
N10—C50—H50C	109.5	H2SA—C2S—H2SB	108.2
H50A—C50—H50C	109.5	Cl10—C3S—Cl9	112.50 (15)
H50B—C50—H50C	109.5	Cl10—C3S—H3SA	109.1
N12—Ni2—N15	167.94 (8)	Cl9—C3S—H3SA	109.1
N12—Ni2—N14	110.67 (7)	Cl10—C3S—H3SB	109.1
N15—Ni2—N14	78.01 (7)	Cl9—C3S—H3SB	109.1
N12—Ni2—N11	77.79 (7)	H3SA—C3S—H3SB	107.8
N15—Ni2—N11	111.03 (7)	Cl12—C4S—Cl11	110.70 (16)
N14—Ni2—N11	91.70 (7)	Cl12—C4S—H4SA	109.5
N12—Ni2—N13	76.89 (7)	Cl11—C4S—H4SA	109.5
N15—Ni2—N13	94.86 (7)	Cl12—C4S—H4SB	109.5
N14—Ni2—N13	91.88 (7)	Cl11—C4S—H4SB	109.5
N11—Ni2—N13	154.04 (7)	H4SA—C4S—H4SB	108.1
N12—Ni2—N16	94.74 (7)	H1OA—O1—H1OB	101.9
N15—Ni2—N16	76.75 (8)	H2OA—O2—H2OB	106.9
N14—Ni2—N16	154.58 (7)	H3OA—O3—H3OB	107.3
N11—Ni2—N16	94.50 (7)	H4OA—O4—H4OB	97.4
C19—N1—C2—C3	−174.7 (2)	C69—N11—C52—C51	8.0 (4)
Ni1—N1—C2—C3	−1.7 (3)	Ni2—N11—C52—C51	−177.1 (2)
C19—N1—C2—C1	6.6 (4)	C69—N11—C52—C53	−174.92 (19)
Ni1—N1—C2—C1	179.59 (18)	Ni2—N11—C52—C53	0.0 (3)
C7—N2—C3—C4	0.9 (3)	C57—N12—C53—C54	0.7 (3)
Ni1—N2—C3—C4	163.54 (17)	Ni2—N12—C53—C54	164.72 (18)
C7—N2—C3—C2	−176.91 (19)	C57—N12—C53—C52	−178.1 (2)
Ni1—N2—C3—C2	−14.3 (2)	Ni2—N12—C53—C52	−14.1 (2)
N1—C2—C3—N2	9.9 (3)	N11—C52—C53—N12	8.8 (3)
C1—C2—C3—N2	−171.3 (2)	C51—C52—C53—N12	−173.9 (2)
N1—C2—C3—C4	−167.8 (2)	N11—C52—C53—C54	−170.0 (2)
C1—C2—C3—C4	11.0 (4)	C51—C52—C53—C54	7.4 (4)
N2—C3—C4—C5	−1.4 (3)	N12—C53—C54—C55	0.2 (4)
C2—C3—C4—C5	176.1 (2)	C52—C53—C54—C55	178.8 (2)
C3—C4—C5—C6	1.0 (4)	C53—C54—C55—C56	−0.2 (4)
C4—C5—C6—C7	−0.1 (4)	C54—C55—C56—C57	−0.6 (4)
C3—N2—C7—C6	0.0 (3)	C53—N12—C57—C56	−1.6 (3)
Ni1—N2—C7—C6	−162.83 (17)	Ni2—N12—C57—C56	−165.45 (17)
C3—N2—C7—C8	177.9 (2)	C53—N12—C57—C58	177.1 (2)
Ni1—N2—C7—C8	15.1 (2)	Ni2—N12—C57—C58	13.2 (3)
C5—C6—C7—N2	−0.4 (3)	C55—C56—C57—N12	1.5 (3)
C5—C6—C7—C8	−178.0 (2)	C55—C56—C57—C58	−177.0 (2)
C27—N3—C8—C9	−8.4 (4)	C77—N13—C58—C57	173.8 (2)
Ni1—N3—C8—C9	177.17 (19)	Ni2—N13—C58—C57	−0.4 (3)
C27—N3—C8—C7	173.92 (19)	C77—N13—C58—C59	−7.6 (4)
Ni1—N3—C8—C7	−0.5 (3)	Ni2—N13—C58—C59	178.22 (18)
N2—C7—C8—N3	−9.1 (3)	N12—C57—C58—N13	−7.8 (3)
C6—C7—C8—N3	168.6 (2)	C56—C57—C58—N13	170.8 (2)
N2—C7—C8—C9	173.1 (2)	N12—C57—C58—C59	173.4 (2)
C6—C7—C8—C9	−9.2 (4)	C56—C57—C58—C59	−8.0 (4)
C35—N4—C11—C12	173.98 (19)	C85—N14—C61—C62	−173.63 (19)
Ni1—N4—C11—C12	−6.3 (2)	Ni2—N14—C61—C62	7.3 (2)
C35—N4—C11—C10	−10.6 (3)	C85—N14—C61—C60	11.3 (3)
Ni1—N4—C11—C10	169.21 (19)	Ni2—N14—C61—C60	−167.74 (19)
C16—N5—C12—C13	−3.5 (3)	C66—N15—C62—C63	3.5 (3)
Ni1—N5—C12—C13	−172.13 (17)	Ni2—N15—C62—C63	173.47 (17)
C16—N5—C12—C11	175.21 (19)	C66—N15—C62—C61	−175.69 (19)
Ni1—N5—C12—C11	6.6 (3)	Ni2—N15—C62—C61	−5.7 (3)
N4—C11—C12—N5	0.2 (3)	N14—C61—C62—N15	−1.5 (3)
C10—C11—C12—N5	−175.7 (2)	C60—C61—C62—N15	174.0 (2)
N4—C11—C12—C13	178.8 (2)	N14—C61—C62—C63	179.4 (2)
C10—C11—C12—C13	2.9 (3)	C60—C61—C62—C63	−5.1 (3)
N5—C12—C13—C14	1.1 (4)	N15—C62—C63—C64	−0.3 (4)
C11—C12—C13—C14	−177.5 (2)	C61—C62—C63—C64	178.7 (2)
C12—C13—C14—C15	1.7 (4)	C62—C63—C64—C65	−2.1 (4)
C13—C14—C15—C16	−2.0 (4)	C63—C64—C65—C66	1.6 (4)
C12—N5—C16—C15	3.1 (3)	C62—N15—C66—C65	−4.0 (3)
Ni1—N5—C16—C15	171.65 (17)	Ni2—N15—C66—C65	−173.90 (17)
C12—N5—C16—C17	−175.3 (2)	C62—N15—C66—C67	173.76 (19)
Ni1—N5—C16—C17	−6.8 (3)	Ni2—N15—C66—C67	3.9 (3)
C14—C15—C16—N5	−0.3 (3)	C64—C65—C66—N15	1.4 (3)
C14—C15—C16—C17	177.9 (2)	C64—C65—C66—C67	−176.0 (2)
C43—N6—C17—C16	−178.06 (19)	C93—N16—C67—C66	−178.7 (2)
Ni1—N6—C17—C16	6.1 (2)	Ni2—N16—C67—C66	−6.6 (2)
C43—N6—C17—C18	4.2 (4)	C93—N16—C67—C68	−1.7 (4)
Ni1—N6—C17—C18	−171.64 (19)	Ni2—N16—C67—C68	170.43 (18)
N5—C16—C17—N6	0.0 (3)	N15—C66—C67—N16	2.2 (3)
C15—C16—C17—N6	−178.4 (2)	C65—C66—C67—N16	179.8 (2)
N5—C16—C17—C18	177.9 (2)	N15—C66—C67—C68	−175.1 (2)
C15—C16—C17—C18	−0.5 (4)	C65—C66—C67—C68	2.6 (3)
C2—N1—C19—C24	84.7 (3)	C52—N11—C69—C74	−130.9 (2)
Ni1—N1—C19—C24	−87.9 (2)	Ni2—N11—C69—C74	54.5 (3)
C2—N1—C19—C20	−106.2 (3)	C52—N11—C69—C70	54.3 (3)
Ni1—N1—C19—C20	81.2 (2)	Ni2—N11—C69—C70	−120.3 (2)
C24—C19—C20—C21	0.2 (3)	C74—C69—C70—C71	0.9 (3)
N1—C19—C20—C21	−168.9 (2)	N11—C69—C70—C71	175.7 (2)
C19—C20—C21—C22	0.6 (4)	C69—C70—C71—C72	0.1 (4)
C25—N7—C22—C23	2.9 (4)	C76—N17—C72—C71	−168.5 (2)
C26—N7—C22—C23	−173.3 (3)	C75—N17—C72—C71	−17.6 (3)
C25—N7—C22—C21	−176.1 (3)	C76—N17—C72—C73	13.7 (3)
C26—N7—C22—C21	7.6 (4)	C75—N17—C72—C73	164.6 (2)
C20—C21—C22—N7	177.5 (3)	C70—C71—C72—N17	−178.1 (2)
C20—C21—C22—C23	−1.5 (4)	C70—C71—C72—C73	−0.3 (3)
N7—C22—C23—C24	−177.4 (2)	N17—C72—C73—C74	177.4 (2)
C21—C22—C23—C24	1.7 (4)	C71—C72—C73—C74	−0.4 (3)
C20—C19—C24—C23	−0.1 (3)	C72—C73—C74—C69	1.4 (4)
N1—C19—C24—C23	169.1 (2)	C70—C69—C74—C73	−1.7 (3)
C22—C23—C24—C19	−0.9 (4)	N11—C69—C74—C73	−176.7 (2)
C8—N3—C27—C32	130.6 (2)	C58—N13—C77—C78	−86.4 (3)
Ni1—N3—C27—C32	−55.5 (3)	Ni2—N13—C77—C78	87.6 (2)
C8—N3—C27—C28	−53.9 (3)	C58—N13—C77—C82	105.1 (3)
Ni1—N3—C27—C28	120.1 (2)	Ni2—N13—C77—C82	−81.0 (2)
C32—C27—C28—C29	−1.0 (3)	C82—C77—C78—C79	0.6 (3)
N3—C27—C28—C29	−176.6 (2)	N13—C77—C78—C79	−168.2 (2)
C27—C28—C29—C30	−0.9 (4)	C77—C78—C79—C80	0.2 (4)
C34—N8—C30—C29	−174.7 (2)	C83—N18—C80—C79	−25.9 (4)
C33—N8—C30—C29	−8.3 (4)	C84—N18—C80—C79	−178.5 (3)
C34—N8—C30—C31	4.8 (4)	C83—N18—C80—C81	154.1 (3)
C33—N8—C30—C31	171.2 (2)	C84—N18—C80—C81	1.4 (4)
C28—C29—C30—N8	−178.9 (2)	C78—C79—C80—N18	178.9 (2)
C28—C29—C30—C31	1.6 (3)	C78—C79—C80—C81	−1.0 (4)
N8—C30—C31—C32	−179.9 (2)	N18—C80—C81—C82	−178.7 (2)
C29—C30—C31—C32	−0.4 (4)	C79—C80—C81—C82	1.2 (4)
C30—C31—C32—C27	−1.5 (4)	C80—C81—C82—C77	−0.5 (4)
C28—C27—C32—C31	2.2 (3)	C78—C77—C82—C81	−0.4 (3)
N3—C27—C32—C31	177.9 (2)	N13—C77—C82—C81	168.2 (2)
C11—N4—C35—C36	129.5 (2)	C61—N14—C85—C86	53.4 (3)
Ni1—N4—C35—C36	−50.3 (3)	Ni2—N14—C85—C86	−127.7 (2)
C11—N4—C35—C40	−53.0 (3)	C61—N14—C85—C90	−128.8 (2)
Ni1—N4—C35—C40	127.2 (2)	Ni2—N14—C85—C90	50.1 (3)
C40—C35—C36—C37	2.4 (3)	C90—C85—C86—C87	1.8 (4)
N4—C35—C36—C37	180.0 (2)	N14—C85—C86—C87	179.5 (2)
C35—C36—C37—C38	−2.2 (4)	C85—C86—C87—C88	−0.6 (4)
C41—N9—C38—C39	170.1 (2)	C91—N19—C88—C87	−19.4 (3)
C42—N9—C38—C39	23.0 (3)	C92—N19—C88—C87	−164.9 (2)
C41—N9—C38—C37	−13.3 (3)	C91—N19—C88—C89	162.7 (2)
C42—N9—C38—C37	−160.4 (2)	C92—N19—C88—C89	17.2 (3)
C36—C37—C38—N9	−175.8 (2)	C86—C87—C88—N19	−177.7 (2)
C36—C37—C38—C39	0.9 (3)	C86—C87—C88—C89	0.3 (3)
N9—C38—C39—C40	176.7 (2)	N19—C88—C89—C90	176.7 (2)
C37—C38—C39—C40	0.0 (3)	C87—C88—C89—C90	−1.2 (3)
C38—C39—C40—C35	0.3 (4)	C88—C89—C90—C85	2.5 (4)
C36—C35—C40—C39	−1.5 (3)	C86—C85—C90—C89	−2.7 (3)
N4—C35—C40—C39	−179.0 (2)	N14—C85—C90—C89	179.5 (2)
C17—N6—C43—C44	−89.2 (3)	C67—N16—C93—C94	81.9 (3)
Ni1—N6—C43—C44	86.4 (2)	Ni2—N16—C93—C94	−89.7 (2)
C17—N6—C43—C48	101.2 (3)	C67—N16—C93—C98	−107.3 (3)
Ni1—N6—C43—C48	−83.2 (2)	Ni2—N16—C93—C98	81.2 (2)
C48—C43—C44—C45	1.2 (4)	C98—C93—C94—C95	−1.0 (4)
N6—C43—C44—C45	−168.5 (2)	N16—C93—C94—C95	170.0 (2)
C43—C44—C45—C46	−0.4 (4)	C93—C94—C95—C96	−0.5 (4)
C50—N10—C46—C47	8.6 (4)	C100—N20—C96—C97	−7.7 (4)
C49—N10—C46—C47	168.5 (2)	C99—N20—C96—C97	−152.2 (2)
C50—N10—C46—C45	−172.0 (3)	C100—N20—C96—C95	174.5 (2)
C49—N10—C46—C45	−12.1 (4)	C99—N20—C96—C95	30.0 (3)
C44—C45—C46—N10	179.5 (2)	C94—C95—C96—N20	−179.9 (2)
C44—C45—C46—C47	−1.1 (4)	C94—C95—C96—C97	2.2 (4)
N10—C46—C47—C48	−178.8 (2)	N20—C96—C97—C98	179.6 (2)
C45—C46—C47—C48	1.8 (4)	C95—C96—C97—C98	−2.5 (4)
C46—C47—C48—C43	−1.0 (4)	C96—C97—C98—C93	1.2 (4)
C44—C43—C48—C47	−0.6 (4)	C94—C93—C98—C97	0.7 (4)
N6—C43—C48—C47	169.4 (2)	N16—C93—C98—C97	−170.5 (2)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1—H1OA···Cl1	0.91	2.33	3.2381 (19)	177
O1—H1OB···Cl2	0.88	2.31	3.188 (2)	177
O2—H2OA···Cl1	1.01	2.18	3.192 (2)	175
O2—H2OB···Cl2	0.95	2.32	3.2691 (19)	177
O3—H3OA···Cl4	0.90	2.30	3.198 (2)	178
O3—H3OB···Cl3	0.87	2.34	3.201 (2)	174
O4—H4OB···Cl3	1.08	2.12	3.180 (2)	168
O4—H4OA···Cl4	0.94	2.25	3.192 (2)	177
C1S—H1SB···Cl3	0.99	2.47	3.422 (3)	162
C2S—H2SA···Cl4	0.99	2.81	3.743 (4)	158
C2S—H2SB···Cl1^i	0.99	2.66	3.642 (3)	169
C3S—H3SA···N17^ii	0.99	2.42	3.403 (4)	173
C3S—H3SB···Cl2	0.99	2.49	3.447 (3)	163
C4S—H4SA···Cl4	0.99	2.54	3.527 (3)	176

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