Temperature-resolved study of the structural behaviour of nickel octahexyl phthalocyanine up to the liquid crystal transition

This paper describes a temperature-resolved crystallographic investigation into the behaviour of the title compound as the temperature is increased stepwise from room temperature up to 418 K, which is the temperature at which a transition to a discotic columnar mesophase takes place. The experiments were conducted using synchrotron radiation on Station 9.8 at the SRS at the Daresbury Laboratory. An intermediate transition to a less well ordered crystal form was seen at 326 K and differential scanning calorimetry (DSC) measurements confirmed the transition temperature of this change. Also, a new improved room-temperature crystal structure was obtained, as well as further structure determinations at 323, 328 and 353 K. These showed that as the mobility, particularly of the hexyl groups, increases with temperature, the packing of the molecules adjusts from pseudohexagonal layers to a rectangular arrangement.

Computing details

For all compounds, data collection: Siemens XSCANS; cell refinement: Siemens XSCANS; data reduction: Siemens SHELXTL; program(s) used to solve structure: SHELXS86 (Sheldrick, 1990). Program(s) used to refine structure: SHELXL93 (Sheldrick, 1993) for 293, man323, man353; SHELXL97 (Sheldrick, 1997) for man328. For all compounds, molecular graphics: Bruker SHELXTL; software used to prepare material for publication: Bruker SHELXTL.

Figures

(293)

Crystal data

C80H112N8Ni	F(000) = 5408
Mr = 1244.49	Dx = 1.154 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6874 Å
a = 22.468 (3) Å	Cell parameters from 10082 reflections
b = 37.010 (7) Å	θ = 1.6–23.2°
c = 18.942 (3) Å	µ = 0.32 mm^−1
β = 114.518 (10)°	T = 293 K
V = 14331 (4) Å^3	Needle, green
Z = 8	0.9 × 0.04 × 0.02 mm

Data collection

Siemens SMART diffractometer	15611 independent reflections
Radiation source: Daresbury SRS Station 9.8	5808 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.109
ω scans	θmax = 27.2°, θmin = 1.9°
Absorption correction: multi-scan SADABS	h = −17→29
Tmin = 0.58, Tmax = 0.93	k = −45→48
44174 measured reflections	l = −25→23

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.075	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.210	w = 1/[σ^2(Fo^2) + (0.0914P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.90	(Δ/σ)max = 0.001
15611 reflections	Δρmax = 0.48 e Å^−3
820 parameters	Δρmin = −0.50 e Å^−3
20 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00022 (9)

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	Occ. (<1)
Ni1	0.2500	0.2500	0.5000	0.0581 (3)
N1	0.12695 (18)	0.30184 (11)	0.4966 (2)	0.0629 (10)
N2	0.16088 (16)	0.24196 (10)	0.47870 (17)	0.0557 (9)
N3	0.15280 (18)	0.17725 (11)	0.46000 (19)	0.0631 (10)
N4	0.25930 (18)	0.20063 (9)	0.48148 (19)	0.0580 (9)
C1	0.1156 (2)	0.26773 (14)	0.4750 (2)	0.0590 (12)
C2	0.0513 (2)	0.25147 (14)	0.4521 (2)	0.0617 (12)
C3	−0.0106 (2)	0.26720 (15)	0.4340 (2)	0.0665 (13)
C4	−0.0600 (2)	0.24206 (17)	0.4219 (3)	0.0764 (14)
H4	−0.1024	0.2504	0.4085	0.092*
C5	−0.0488 (3)	0.20539 (17)	0.4289 (3)	0.0770 (15)
H5	−0.0836	0.1903	0.4228	0.092*
C6	0.0105 (2)	0.18988 (15)	0.4442 (2)	0.0686 (13)
C7	0.0612 (2)	0.21457 (14)	0.4535 (2)	0.0627 (12)
C8	0.1291 (2)	0.20879 (14)	0.4660 (2)	0.0597 (12)
C9	0.2124 (2)	0.17356 (12)	0.4644 (2)	0.0602 (12)
C10	0.2376 (2)	0.13993 (13)	0.4484 (2)	0.0618 (12)
C11	0.2099 (2)	0.10534 (14)	0.4291 (3)	0.0728 (13)
C12	0.2458 (3)	0.08090 (14)	0.4105 (3)	0.0860 (16)
H12	0.2287	0.0578	0.3963	0.103*
C13	0.3063 (3)	0.08819 (14)	0.4114 (3)	0.0855 (15)
H13	0.3281	0.0701	0.3974	0.103*
C14	0.3358 (2)	0.12196 (14)	0.4326 (3)	0.0712 (13)
C15	0.2996 (2)	0.14695 (13)	0.4528 (2)	0.0632 (12)
C16	0.3132 (2)	0.18396 (13)	0.4797 (2)	0.0621 (12)
C17	−0.0217 (2)	0.30686 (15)	0.4265 (3)	0.0805 (15)
H17A	−0.0072	0.3156	0.3880	0.097*
H17B	0.0063	0.3178	0.4756	0.097*
C18	−0.0899 (2)	0.32047 (16)	0.4047 (3)	0.0870 (16)
H18A	−0.1033	0.3146	0.4459	0.104*
H18B	−0.1193	0.3082	0.3581	0.104*
C19	−0.0958 (3)	0.36069 (17)	0.3907 (3)	0.1021 (18)
H19A	−0.0612	0.3726	0.4340	0.123*
H19B	−0.0888	0.3658	0.3445	0.123*
C20	−0.1602 (3)	0.3770 (2)	0.3808 (5)	0.160 (3)
H20A	−0.1611	0.3781	0.4316	0.191*
H20B	−0.1947	0.3606	0.3494	0.191*
C21A	−0.177 (3)	0.4143 (7)	0.3445 (18)	0.166 (18)	0.36 (3)
H21A	−0.2234	0.4185	0.3183	0.199*	0.36 (3)
H21B	−0.1557	0.4195	0.3101	0.199*	0.36 (3)
C22A	−0.145 (5)	0.4342 (15)	0.423 (3)	0.29 (5)	0.36 (3)
H22A	−0.1550	0.4218	0.4607	0.442*	0.36 (3)
H22B	−0.1613	0.4584	0.4167	0.442*	0.36 (3)
H22C	−0.0983	0.4347	0.4390	0.442*	0.36 (3)
C21B	−0.1565 (11)	0.4183 (5)	0.391 (2)	0.181 (12)	0.64 (3)
H21C	−0.1174	0.4242	0.4368	0.217*	0.64 (3)
H21D	−0.1519	0.4290	0.3467	0.217*	0.64 (3)
C22B	−0.2157 (15)	0.4357 (6)	0.399 (2)	0.266 (14)	0.64 (3)
H22D	−0.2514	0.4373	0.3484	0.398*	0.64 (3)
H22E	−0.2041	0.4595	0.4204	0.398*	0.64 (3)
H22F	−0.2284	0.4211	0.4321	0.398*	0.64 (3)
C23	0.0225 (2)	0.14982 (15)	0.4552 (3)	0.0841 (15)
H23A	0.0681	0.1460	0.4897	0.101*
H23B	0.0153	0.1393	0.4055	0.101*
C24	−0.0192 (3)	0.12967 (17)	0.4877 (4)	0.126 (2)
H24A	−0.0094	0.1041	0.4885	0.151*
H24B	−0.0647	0.1329	0.4523	0.151*
C25	−0.0113 (5)	0.1405 (2)	0.5684 (6)	0.168 (4)
H25A	−0.0174	0.1664	0.5700	0.202*
H25B	−0.0446	0.1286	0.5802	0.202*
C26	0.0552 (5)	0.1303 (4)	0.6282 (7)	0.241 (6)
H26A	0.0655	0.1061	0.6173	0.289*
H26B	0.0874	0.1466	0.6238	0.289*
C27	0.0604 (8)	0.1316 (4)	0.7048 (9)	0.325 (9)
H27A	0.0252	0.1176	0.7084	0.390*
H27B	0.0564	0.1564	0.7188	0.390*
C28	0.1257 (7)	0.1162 (4)	0.7602 (8)	0.339 (10)
H28A	0.1253	0.0904	0.7547	0.508*
H28B	0.1333	0.1223	0.8125	0.508*
H28C	0.1600	0.1263	0.7484	0.508*
C29	0.1459 (2)	0.09453 (13)	0.4311 (3)	0.0828 (15)
H29A	0.1283	0.0736	0.3981	0.099*
H29B	0.1147	0.1141	0.4109	0.099*
C30	0.1546 (3)	0.08562 (17)	0.5132 (4)	0.1042 (19)
H30A	0.1703	0.1071	0.5449	0.125*
H30B	0.1121	0.0798	0.5120	0.125*
C31	0.2004 (3)	0.05527 (18)	0.5518 (4)	0.122 (2)
H31A	0.2432	0.0618	0.5548	0.147*
H31B	0.1858	0.0343	0.5183	0.147*
C32	0.2085 (4)	0.0441 (2)	0.6318 (4)	0.167 (3)
H32A	0.1664	0.0370	0.6301	0.200*
H32B	0.2244	0.0645	0.6668	0.200*
C33	0.2585 (6)	0.0114 (3)	0.6636 (6)	0.226 (6)
H33A	0.2391	−0.0098	0.6324	0.271*
H33B	0.2977	0.0173	0.6566	0.271*
C34	0.2766 (7)	0.0026 (3)	0.7422 (7)	0.315 (8)
H34A	0.3108	0.0186	0.7745	0.473*
H34B	0.2919	−0.0219	0.7514	0.473*
H34C	0.2394	0.0052	0.7545	0.473*
C35	0.4000 (2)	0.13087 (14)	0.4303 (3)	0.0851 (15)
H35A	0.3948	0.1534	0.4023	0.102*
H35B	0.4316	0.1351	0.4831	0.102*
C36	0.4285 (3)	0.10390 (15)	0.3948 (4)	0.1007 (18)
H36A	0.3956	0.0970	0.3442	0.121*
H36B	0.4409	0.0824	0.4270	0.121*
C37	0.4883 (3)	0.11853 (15)	0.3855 (4)	0.111 (2)
H37A	0.4739	0.1361	0.3438	0.133*
H37B	0.5160	0.1310	0.4329	0.133*
C38	0.5284 (3)	0.09000 (17)	0.3684 (4)	0.131 (2)
H38A	0.5009	0.0778	0.3206	0.158*
H38B	0.5422	0.0722	0.4097	0.158*
C39	0.5894 (4)	0.1049 (2)	0.3604 (5)	0.158 (3)
H39A	0.5758	0.1216	0.3171	0.189*
H39B	0.6162	0.1181	0.4071	0.189*
C40	0.6293 (4)	0.0749 (2)	0.3476 (6)	0.208 (4)
H40A	0.6429	0.0584	0.3906	0.312*
H40B	0.6671	0.0850	0.3435	0.312*
H40C	0.6032	0.0623	0.3006	0.312*
Ni2	0.0000	0.791206 (19)	0.7500	0.0493 (2)
N5	0.0000	0.88087 (13)	0.7500	0.0624 (14)
N6	0.06123 (16)	0.82688 (9)	0.75434 (18)	0.0513 (8)
N7	0.15530 (16)	0.79080 (10)	0.77076 (18)	0.0514 (8)
N8	0.06414 (15)	0.75547 (9)	0.76617 (17)	0.0468 (8)
N9	0.0000	0.70170 (12)	0.7500	0.0491 (12)
C41	0.0492 (2)	0.86349 (12)	0.7444 (2)	0.0589 (11)
C42	0.1011 (2)	0.88155 (12)	0.7311 (2)	0.0622 (12)
C43	0.1079 (3)	0.91715 (14)	0.7128 (3)	0.0845 (16)
C44	0.1640 (3)	0.92427 (14)	0.7025 (3)	0.0937 (17)
H44	0.1711	0.9477	0.6903	0.112*
C45	0.2097 (3)	0.89827 (15)	0.7094 (3)	0.0846 (15)
H45	0.2465	0.9049	0.7015	0.101*
C46	0.2036 (2)	0.86286 (13)	0.7275 (3)	0.0654 (12)
C47	0.1469 (2)	0.85467 (12)	0.7379 (2)	0.0581 (11)
C48	0.1222 (2)	0.82112 (12)	0.7548 (2)	0.0529 (11)
C49	0.12870 (19)	0.76041 (12)	0.7792 (2)	0.0494 (10)
C50	0.1636 (2)	0.72642 (11)	0.8005 (2)	0.0493 (10)
C51	0.2292 (2)	0.71751 (12)	0.8177 (2)	0.0555 (11)
C52	0.2446 (2)	0.68194 (13)	0.8357 (2)	0.0665 (12)
H52	0.2871	0.6746	0.8468	0.080*
C53	0.2013 (2)	0.65627 (12)	0.8384 (3)	0.0676 (13)
H53	0.2159	0.6327	0.8526	0.081*
C54	0.1361 (2)	0.66465 (12)	0.8204 (2)	0.0585 (11)
C55	0.1188 (2)	0.70072 (11)	0.7994 (2)	0.0510 (11)
C56	0.0564 (2)	0.71900 (12)	0.7726 (2)	0.0526 (11)
C57	0.0591 (4)	0.94612 (15)	0.7034 (5)	0.130 (3)
H57A	0.0207	0.9343	0.7037	0.156*
H57B	0.0771	0.9608	0.7501	0.156*
C58	0.0375 (4)	0.9694 (3)	0.6428 (5)	0.182 (4)
H58A	0.0177	0.9550	0.5960	0.218*
H58B	0.0757	0.9809	0.6413	0.218*
C59	−0.0117 (5)	0.9999 (2)	0.6374 (6)	0.185 (4)
H59A	−0.0401	0.9896	0.6591	0.222*
H59B	0.0141	1.0182	0.6739	0.222*
C60	−0.0553 (6)	1.0198 (4)	0.5683 (6)	0.277 (7)
H60A	−0.0806	1.0032	0.5273	0.332*
H60B	−0.0300	1.0352	0.5495	0.332*
C61	−0.1018 (7)	1.0433 (3)	0.5927 (7)	0.269 (7)
H61A	−0.1272	1.0289	0.6131	0.323*
H61B	−0.0790	1.0624	0.6288	0.323*
C62	−0.1405 (8)	1.0566 (4)	0.5144 (8)	0.343 (9)*
H62A	−0.1651	1.0774	0.5170	0.514*
H62B	−0.1701	1.0380	0.4845	0.514*
H62C	−0.1119	1.0631	0.4904	0.514*
C63	0.2552 (2)	0.83558 (13)	0.7335 (3)	0.0726 (13)
H63A	0.2618	0.8195	0.7764	0.087*
H63B	0.2960	0.8482	0.7453	0.087*
C64	0.2390 (2)	0.81317 (14)	0.6609 (3)	0.0854 (15)
H64A	0.2734	0.7955	0.6713	0.102*
H64B	0.1988	0.8001	0.6502	0.102*
C65	0.2311 (3)	0.83366 (17)	0.5905 (3)	0.1073 (19)
H65A	0.2694	0.8487	0.6020	0.129*
H65B	0.1935	0.8495	0.5760	0.129*
C66	0.2220 (4)	0.8088 (2)	0.5219 (4)	0.137 (3)
H66A	0.2560	0.7905	0.5402	0.164*
H66B	0.1805	0.7964	0.5067	0.164*
C67	0.2232 (5)	0.8242 (2)	0.4572 (5)	0.207 (4)
H67A	0.2625	0.8387	0.4728	0.248*
H67B	0.1861	0.8404	0.4351	0.248*
C68	0.2214 (4)	0.7981 (2)	0.3936 (4)	0.177 (4)
H68A	0.2230	0.8115	0.3511	0.266*
H68B	0.1817	0.7842	0.3757	0.266*
H68C	0.2583	0.7821	0.4141	0.266*
C69	0.2771 (2)	0.74477 (12)	0.8150 (2)	0.0618 (12)
H69A	0.2807	0.7637	0.8519	0.074*
H69B	0.2593	0.7556	0.7638	0.074*
C70	0.3460 (2)	0.73109 (13)	0.8322 (2)	0.0661 (12)
H70A	0.3638	0.7193	0.8825	0.079*
H70B	0.3434	0.7132	0.7937	0.079*
C71	0.3919 (2)	0.76078 (13)	0.8322 (3)	0.0711 (13)
H71A	0.3930	0.7791	0.8694	0.085*
H71B	0.3746	0.7720	0.7813	0.085*
C72	0.4612 (2)	0.74837 (14)	0.8516 (3)	0.0761 (14)
H72A	0.4770	0.7349	0.9000	0.091*
H72B	0.4607	0.7321	0.8113	0.091*
C73	0.5080 (2)	0.77877 (16)	0.8595 (3)	0.0977 (18)
H73A	0.5091	0.7949	0.9004	0.117*
H73B	0.4918	0.7924	0.8115	0.117*
C74	0.5772 (3)	0.7660 (2)	0.8777 (4)	0.141 (3)
H74A	0.6034	0.7862	0.8760	0.212*
H74B	0.5761	0.7483	0.8402	0.212*
H74C	0.5959	0.7554	0.9286	0.212*
C75	0.0884 (2)	0.63753 (12)	0.8252 (3)	0.0722 (13)
H75A	0.0535	0.6349	0.7737	0.087*
H75B	0.0690	0.6476	0.8581	0.087*
C76	0.1132 (2)	0.60023 (12)	0.8550 (3)	0.0819 (15)
H76A	0.1261	0.5882	0.8182	0.098*
H76B	0.1516	0.6023	0.9037	0.098*
C77	0.0627 (3)	0.57761 (13)	0.8674 (3)	0.0891 (16)
H77A	0.0508	0.5895	0.9054	0.107*
H77B	0.0237	0.5765	0.8191	0.107*
C78	0.0841 (3)	0.53982 (15)	0.8945 (4)	0.120 (2)
H78A	0.1266	0.5408	0.9381	0.144*
H78B	0.0891	0.5267	0.8530	0.144*
C79	0.0364 (4)	0.5187 (2)	0.9194 (5)	0.157 (3)
H79A	0.0564	0.4959	0.9427	0.188*
H79B	0.0288	0.5325	0.9584	0.188*
C80	−0.0260 (5)	0.5115 (2)	0.8544 (6)	0.211 (4)
H80A	−0.0498	0.4938	0.8694	0.316*
H80B	−0.0184	0.5025	0.8113	0.316*
H80C	−0.0510	0.5334	0.8396	0.316*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0530 (5)	0.0733 (6)	0.0513 (5)	−0.0180 (4)	0.0250 (4)	−0.0019 (4)
N1	0.060 (2)	0.078 (3)	0.052 (2)	−0.013 (2)	0.025 (2)	−0.0015 (19)
N2	0.052 (2)	0.073 (3)	0.045 (2)	−0.016 (2)	0.0223 (18)	−0.0008 (17)
N3	0.055 (3)	0.079 (3)	0.057 (2)	−0.021 (2)	0.026 (2)	−0.002 (2)
N4	0.061 (2)	0.062 (3)	0.056 (2)	−0.0117 (19)	0.029 (2)	0.0020 (17)
C1	0.053 (3)	0.084 (4)	0.045 (3)	−0.011 (3)	0.025 (2)	0.000 (2)
C2	0.062 (3)	0.081 (4)	0.050 (3)	−0.020 (3)	0.031 (2)	−0.006 (2)
C3	0.054 (3)	0.101 (4)	0.050 (3)	−0.020 (3)	0.027 (2)	−0.013 (3)
C4	0.056 (3)	0.113 (5)	0.064 (3)	−0.018 (3)	0.029 (3)	−0.010 (3)
C5	0.061 (3)	0.110 (5)	0.066 (3)	−0.030 (3)	0.034 (3)	−0.015 (3)
C6	0.064 (3)	0.094 (4)	0.054 (3)	−0.026 (3)	0.030 (3)	−0.007 (3)
C7	0.050 (3)	0.093 (4)	0.045 (3)	−0.020 (3)	0.019 (2)	−0.004 (2)
C8	0.055 (3)	0.080 (4)	0.044 (3)	−0.023 (3)	0.021 (2)	−0.007 (2)
C9	0.066 (3)	0.067 (3)	0.052 (3)	−0.023 (3)	0.029 (2)	−0.004 (2)
C10	0.062 (3)	0.065 (3)	0.058 (3)	−0.017 (3)	0.025 (2)	0.000 (2)
C11	0.074 (3)	0.075 (4)	0.069 (3)	−0.015 (3)	0.029 (3)	0.003 (3)
C12	0.093 (4)	0.070 (4)	0.098 (4)	−0.026 (3)	0.044 (4)	−0.010 (3)
C13	0.098 (4)	0.069 (4)	0.096 (4)	−0.011 (3)	0.047 (4)	−0.004 (3)
C14	0.070 (3)	0.077 (4)	0.070 (3)	−0.008 (3)	0.032 (3)	−0.001 (3)
C15	0.064 (3)	0.069 (3)	0.056 (3)	−0.013 (3)	0.023 (3)	0.000 (2)
C16	0.061 (3)	0.078 (4)	0.049 (3)	−0.012 (3)	0.025 (2)	0.003 (2)
C17	0.066 (3)	0.108 (5)	0.078 (4)	−0.015 (3)	0.041 (3)	−0.013 (3)
C18	0.068 (4)	0.119 (5)	0.078 (4)	−0.001 (3)	0.035 (3)	−0.001 (3)
C19	0.089 (4)	0.126 (6)	0.094 (4)	0.001 (4)	0.041 (4)	0.009 (4)
C20	0.107 (6)	0.158 (8)	0.220 (10)	0.026 (5)	0.075 (6)	0.038 (7)
C21A	0.18 (3)	0.17 (3)	0.14 (3)	0.06 (2)	0.06 (3)	0.09 (2)
C22A	0.44 (11)	0.15 (4)	0.22 (5)	0.00 (5)	0.07 (5)	−0.03 (3)
C21B	0.17 (2)	0.19 (2)	0.20 (3)	0.093 (16)	0.09 (2)	0.083 (18)
C22B	0.23 (2)	0.24 (2)	0.39 (3)	0.120 (19)	0.19 (2)	0.024 (19)
C23	0.071 (3)	0.100 (4)	0.083 (4)	−0.032 (3)	0.034 (3)	−0.005 (3)
C24	0.122 (5)	0.114 (5)	0.166 (7)	−0.038 (4)	0.085 (5)	0.002 (5)
C25	0.244 (11)	0.151 (7)	0.179 (9)	−0.075 (7)	0.157 (9)	−0.028 (6)
C26	0.148 (9)	0.392 (18)	0.158 (10)	−0.105 (10)	0.040 (9)	−0.064 (11)
C27	0.38 (2)	0.42 (2)	0.180 (14)	−0.13 (2)	0.125 (16)	0.025 (15)
C28	0.299 (18)	0.45 (2)	0.158 (12)	−0.101 (17)	−0.013 (11)	0.057 (13)
C29	0.082 (4)	0.076 (4)	0.087 (4)	−0.027 (3)	0.032 (3)	−0.009 (3)
C30	0.099 (4)	0.112 (5)	0.113 (5)	−0.038 (4)	0.055 (4)	−0.006 (4)
C31	0.122 (5)	0.113 (5)	0.122 (6)	−0.036 (4)	0.041 (5)	0.029 (4)
C32	0.205 (9)	0.171 (8)	0.103 (6)	−0.068 (7)	0.042 (6)	0.018 (5)
C33	0.274 (13)	0.205 (10)	0.141 (8)	−0.047 (9)	0.029 (8)	0.111 (8)
C34	0.355 (19)	0.228 (14)	0.271 (16)	−0.104 (12)	0.038 (15)	−0.013 (12)
C35	0.083 (4)	0.087 (4)	0.095 (4)	−0.008 (3)	0.047 (3)	−0.015 (3)
C36	0.093 (4)	0.100 (5)	0.130 (5)	−0.013 (3)	0.067 (4)	−0.010 (4)
C37	0.135 (5)	0.097 (5)	0.133 (5)	−0.016 (4)	0.088 (5)	−0.020 (4)
C38	0.141 (6)	0.116 (6)	0.179 (7)	−0.013 (4)	0.109 (6)	−0.025 (5)
C39	0.141 (6)	0.159 (7)	0.234 (9)	−0.034 (5)	0.139 (7)	−0.037 (6)
C40	0.166 (8)	0.219 (10)	0.318 (13)	0.016 (7)	0.179 (9)	−0.016 (8)
Ni2	0.0502 (5)	0.0504 (5)	0.0530 (5)	0.000	0.0272 (4)	0.000
N5	0.067 (4)	0.054 (3)	0.077 (4)	0.000	0.040 (3)	0.000
N6	0.053 (2)	0.051 (2)	0.056 (2)	−0.0005 (17)	0.0294 (18)	−0.0007 (16)
N7	0.048 (2)	0.056 (2)	0.054 (2)	−0.0008 (19)	0.0248 (18)	−0.0013 (17)
N8	0.048 (2)	0.049 (2)	0.051 (2)	−0.0013 (16)	0.0279 (17)	−0.0027 (15)
N9	0.053 (3)	0.047 (3)	0.054 (3)	0.000	0.029 (3)	0.000
C41	0.063 (3)	0.057 (3)	0.061 (3)	−0.004 (2)	0.030 (2)	0.001 (2)
C42	0.067 (3)	0.056 (3)	0.069 (3)	−0.011 (2)	0.034 (3)	−0.001 (2)
C43	0.093 (4)	0.067 (4)	0.115 (4)	0.001 (3)	0.064 (4)	0.015 (3)
C44	0.106 (4)	0.063 (4)	0.133 (5)	−0.010 (3)	0.071 (4)	0.011 (3)
C45	0.084 (4)	0.080 (4)	0.105 (4)	−0.020 (3)	0.054 (3)	0.002 (3)
C46	0.061 (3)	0.076 (4)	0.067 (3)	−0.017 (3)	0.035 (3)	−0.005 (2)
C47	0.059 (3)	0.064 (3)	0.056 (3)	−0.005 (2)	0.028 (2)	−0.005 (2)
C48	0.057 (3)	0.056 (3)	0.051 (3)	−0.012 (2)	0.027 (2)	−0.006 (2)
C49	0.045 (2)	0.062 (3)	0.047 (3)	−0.001 (2)	0.025 (2)	−0.003 (2)
C50	0.051 (3)	0.055 (3)	0.048 (3)	0.003 (2)	0.026 (2)	−0.003 (2)
C51	0.060 (3)	0.060 (3)	0.053 (3)	0.004 (2)	0.030 (2)	−0.005 (2)
C52	0.053 (3)	0.078 (4)	0.072 (3)	0.009 (3)	0.029 (3)	−0.006 (3)
C53	0.067 (3)	0.061 (3)	0.077 (3)	0.018 (3)	0.032 (3)	0.002 (2)
C54	0.061 (3)	0.053 (3)	0.063 (3)	0.004 (2)	0.028 (2)	−0.001 (2)
C55	0.050 (3)	0.054 (3)	0.051 (3)	0.003 (2)	0.024 (2)	−0.006 (2)
C56	0.054 (3)	0.062 (3)	0.052 (3)	0.003 (2)	0.031 (2)	0.000 (2)
C57	0.159 (6)	0.065 (4)	0.218 (8)	0.027 (4)	0.129 (6)	0.047 (4)
C58	0.212 (9)	0.193 (9)	0.153 (8)	0.102 (8)	0.088 (7)	0.042 (6)
C59	0.259 (12)	0.130 (7)	0.207 (11)	0.053 (7)	0.137 (10)	0.033 (7)
C60	0.322 (18)	0.37 (2)	0.144 (10)	−0.134 (16)	0.107 (12)	−0.060 (12)
C61	0.40 (2)	0.142 (9)	0.252 (15)	0.105 (10)	0.123 (14)	0.002 (8)
C63	0.062 (3)	0.089 (4)	0.076 (3)	−0.012 (3)	0.038 (3)	−0.003 (3)
C64	0.075 (4)	0.099 (4)	0.091 (4)	−0.004 (3)	0.044 (3)	−0.002 (3)
C65	0.111 (5)	0.137 (5)	0.087 (4)	−0.024 (4)	0.054 (4)	−0.005 (4)
C66	0.156 (7)	0.171 (7)	0.084 (5)	−0.042 (5)	0.050 (5)	−0.006 (5)
C67	0.299 (13)	0.216 (10)	0.135 (8)	−0.087 (9)	0.121 (8)	−0.039 (7)
C68	0.237 (9)	0.206 (9)	0.123 (6)	−0.095 (7)	0.108 (7)	−0.057 (6)
C69	0.056 (3)	0.075 (3)	0.058 (3)	0.005 (2)	0.028 (2)	−0.006 (2)
C70	0.056 (3)	0.088 (4)	0.058 (3)	0.009 (3)	0.028 (2)	−0.004 (2)
C71	0.059 (3)	0.092 (4)	0.073 (3)	0.004 (3)	0.037 (3)	0.001 (3)
C72	0.056 (3)	0.109 (4)	0.070 (3)	0.016 (3)	0.032 (3)	0.005 (3)
C73	0.068 (4)	0.140 (5)	0.095 (4)	−0.015 (4)	0.044 (3)	−0.001 (3)
C74	0.067 (4)	0.230 (8)	0.137 (6)	0.004 (4)	0.051 (4)	0.012 (5)
C75	0.073 (3)	0.058 (3)	0.089 (4)	0.009 (3)	0.037 (3)	0.006 (2)
C76	0.086 (4)	0.065 (3)	0.094 (4)	0.006 (3)	0.036 (3)	0.006 (3)
C77	0.099 (4)	0.068 (4)	0.104 (4)	−0.003 (3)	0.046 (4)	0.009 (3)
C78	0.124 (5)	0.069 (4)	0.163 (6)	0.004 (4)	0.057 (5)	0.019 (4)
C79	0.181 (8)	0.098 (6)	0.182 (9)	−0.019 (6)	0.067 (7)	0.024 (5)
C80	0.182 (9)	0.150 (8)	0.282 (14)	−0.029 (7)	0.077 (10)	0.025 (8)

Geometric parameters (Å, º)

Ni1—N2	1.895 (3)	C40—H40B	0.9600
Ni1—N4	1.888 (4)	C40—H40C	0.9600
N1—C1	1.319 (5)	Ni2—N6	1.884 (3)
N1—C16^i	1.337 (5)	Ni2—N8	1.885 (3)
N2—C1	1.375 (5)	N5—C41	1.320 (5)
N2—C8	1.390 (5)	N5—C41^ii	1.320 (5)
N3—C8	1.307 (5)	N6—C41	1.379 (5)
N3—C9	1.314 (5)	N6—C48	1.383 (5)
N4—C16	1.371 (5)	N7—C48	1.310 (5)
N4—C9	1.391 (5)	N7—C49	1.315 (5)
C1—C2	1.455 (6)	N8—C56	1.373 (5)
C2—C7	1.382 (6)	N8—C49	1.379 (5)
C2—C3	1.413 (6)	N9—C56^ii	1.323 (4)
C3—C4	1.393 (6)	N9—C56	1.323 (4)
C3—C17	1.486 (6)	C41—C42	1.454 (6)
C4—C5	1.377 (6)	C42—C43	1.387 (6)
C4—H4	0.9300	C42—C47	1.399 (6)
C5—C6	1.367 (6)	C43—C44	1.379 (6)
C5—H5	0.9300	C43—C57	1.490 (7)
C6—C7	1.414 (6)	C44—C45	1.375 (7)
C6—C23	1.506 (6)	C44—H44	0.9300
C7—C8	1.458 (6)	C45—C46	1.376 (6)
C9—C10	1.450 (6)	C45—H45	0.9300
C10—C15	1.387 (6)	C46—C47	1.400 (5)
C10—C11	1.403 (6)	C46—C63	1.505 (6)
C11—C12	1.352 (6)	C47—C48	1.449 (6)
C11—C29	1.509 (6)	C49—C50	1.448 (5)
C12—C13	1.381 (7)	C50—C55	1.378 (5)
C12—H12	0.9300	C50—C51	1.410 (5)
C13—C14	1.393 (6)	C51—C52	1.368 (6)
C13—H13	0.9300	C51—C69	1.492 (5)
C14—C15	1.386 (6)	C52—C53	1.376 (6)
C14—C35	1.498 (6)	C52—H52	0.9300
C15—C16	1.450 (6)	C53—C54	1.395 (6)
C17—C18	1.498 (6)	C53—H53	0.9300
C17—H17A	0.9700	C54—C55	1.401 (5)
C17—H17B	0.9700	C54—C75	1.498 (6)
C18—C19	1.508 (7)	C55—C56	1.446 (5)
C18—H18A	0.9700	C57—C58	1.353 (8)
C18—H18B	0.9700	C57—H57A	0.9700
C19—C20	1.506 (7)	C57—H57B	0.9700
C19—H19A	0.9700	C58—C59	1.553 (7)
C19—H19B	0.9700	C58—H58A	0.9700
C20—C21A	1.518 (18)	C58—H58B	0.9700
C20—C21B	1.540 (17)	C59—C60	1.468 (8)
C20—H20A	0.9700	C59—H59A	0.9700
C20—H20B	0.9700	C59—H59B	0.9700
C21A—C22A	1.54 (2)	C60—C61	1.570 (8)
C21A—H21A	0.9700	C60—H60A	0.9700
C21A—H21B	0.9700	C60—H60B	0.9700
C22A—H22A	0.9600	C61—C62	1.458 (9)
C22A—H22B	0.9600	C61—H61A	0.9700
C22A—H22C	0.9600	C61—H61B	0.9700
C21B—C22B	1.537 (18)	C62—H62A	0.9600
C21B—H21C	0.9700	C62—H62B	0.9600
C21B—H21D	0.9700	C62—H62C	0.9600
C22B—H22D	0.9600	C63—C64	1.515 (6)
C22B—H22E	0.9600	C63—H63A	0.9700
C22B—H22F	0.9600	C63—H63B	0.9700
C23—C24	1.513 (6)	C64—C65	1.480 (7)
C23—H23A	0.9700	C64—H64A	0.9700
C23—H23B	0.9700	C64—H64B	0.9700
C24—C25	1.518 (8)	C65—C66	1.535 (8)
C24—H24A	0.9700	C65—H65A	0.9700
C24—H24B	0.9700	C65—H65B	0.9700
C25—C26	1.501 (11)	C66—C67	1.361 (8)
C25—H25A	0.9700	C66—H66A	0.9700
C25—H25B	0.9700	C66—H66B	0.9700
C26—C27	1.407 (12)	C67—C68	1.532 (8)
C26—H26A	0.9700	C67—H67A	0.9700
C26—H26B	0.9700	C67—H67B	0.9700
C27—C28	1.517 (14)	C68—H68A	0.9600
C27—H27A	0.9700	C68—H68B	0.9600
C27—H27B	0.9700	C68—H68C	0.9600
C28—H28A	0.9600	C69—C70	1.530 (5)
C28—H28B	0.9600	C69—H69A	0.9700
C28—H28C	0.9600	C69—H69B	0.9700
C29—C30	1.521 (7)	C70—C71	1.507 (6)
C29—H29A	0.9700	C70—H70A	0.9700
C29—H29B	0.9700	C70—H70B	0.9700
C30—C31	1.493 (8)	C71—C72	1.514 (6)
C30—H30A	0.9700	C71—H71A	0.9700
C30—H30B	0.9700	C71—H71B	0.9700
C31—C32	1.506 (8)	C72—C73	1.504 (6)
C31—H31A	0.9700	C72—H72A	0.9700
C31—H31B	0.9700	C72—H72B	0.9700
C32—C33	1.587 (10)	C73—C74	1.523 (7)
C32—H32A	0.9700	C73—H73A	0.9700
C32—H32B	0.9700	C73—H73B	0.9700
C33—C34	1.410 (11)	C74—H74A	0.9600
C33—H33A	0.9700	C74—H74B	0.9600
C33—H33B	0.9700	C74—H74C	0.9600
C34—H34A	0.9600	C75—C76	1.508 (6)
C34—H34B	0.9600	C75—H75A	0.9700
C34—H34C	0.9600	C75—H75B	0.9700
C35—C36	1.489 (6)	C76—C77	1.505 (6)
C35—H35A	0.9700	C76—H76A	0.9700
C35—H35B	0.9700	C76—H76B	0.9700
C36—C37	1.524 (7)	C77—C78	1.499 (6)
C36—H36A	0.9700	C77—H77A	0.9700
C36—H36B	0.9700	C77—H77B	0.9700
C37—C38	1.508 (7)	C78—C79	1.550 (8)
C37—H37A	0.9700	C78—H78A	0.9700
C37—H37B	0.9700	C78—H78B	0.9700
C38—C39	1.541 (8)	C79—C80	1.456 (9)
C38—H38A	0.9700	C79—H79A	0.9700
C38—H38B	0.9700	C79—H79B	0.9700
C39—C40	1.508 (9)	C80—H80A	0.9600
C39—H39A	0.9700	C80—H80B	0.9600
C39—H39B	0.9700	C80—H80C	0.9600
C40—H40A	0.9600
N2—Ni1—N4	89.84 (15)	C39—C40—H40A	109.5
C1—N1—C16^i	121.2 (4)	C39—C40—H40B	109.5
C1—N2—C8	106.7 (4)	H40A—C40—H40B	109.5
C1—N2—Ni1	126.6 (3)	C39—C40—H40C	109.5
C8—N2—Ni1	126.7 (3)	H40A—C40—H40C	109.5
C8—N3—C9	121.9 (4)	H40B—C40—H40C	109.5
C16—N4—C9	105.2 (4)	N6^ii—Ni2—N6	91.0 (2)
C16—N4—Ni1	127.4 (3)	N6^ii—Ni2—N8	173.74 (12)
C9—N4—Ni1	127.5 (3)	N6—Ni2—N8	89.39 (14)
N1—C1—N2	127.2 (4)	N8—Ni2—N8^ii	90.88 (19)
N1—C1—C2	121.9 (4)	C41—N5—C41^ii	121.7 (5)
N2—C1—C2	110.5 (4)	C41—N6—C48	106.9 (3)
C7—C2—C3	123.2 (4)	C41—N6—Ni2	125.7 (3)
C7—C2—C1	105.7 (4)	C48—N6—Ni2	126.6 (3)
C3—C2—C1	131.1 (5)	C48—N7—C49	121.2 (4)
C4—C3—C2	113.7 (5)	C56—N8—C49	106.0 (3)
C4—C3—C17	123.6 (5)	C56—N8—Ni2	126.0 (3)
C2—C3—C17	122.7 (4)	C49—N8—Ni2	127.8 (3)
C5—C4—C3	122.7 (5)	C56^ii—N9—C56	122.1 (5)
C5—C4—H4	118.6	N5—C41—N6	126.2 (4)
C3—C4—H4	118.6	N5—C41—C42	123.2 (4)
C6—C5—C4	124.0 (5)	N6—C41—C42	110.4 (4)
C6—C5—H5	118.0	C43—C42—C47	123.0 (4)
C4—C5—H5	118.0	C43—C42—C41	131.3 (5)
C5—C6—C7	114.8 (5)	C47—C42—C41	105.7 (4)
C5—C6—C23	123.1 (4)	C44—C43—C42	114.8 (5)
C7—C6—C23	122.0 (5)	C44—C43—C57	121.0 (5)
C2—C7—C6	121.4 (5)	C42—C43—C57	124.2 (5)
C2—C7—C8	107.3 (4)	C45—C44—C43	123.0 (5)
C6—C7—C8	131.3 (5)	C45—C44—H44	118.5
N3—C8—N2	127.2 (4)	C43—C44—H44	118.5
N3—C8—C7	123.6 (4)	C44—C45—C46	122.8 (5)
N2—C8—C7	109.0 (4)	C44—C45—H45	118.6
N3—C9—N4	126.4 (4)	C46—C45—H45	118.6
N3—C9—C10	123.5 (4)	C45—C46—C47	115.6 (4)
N4—C9—C10	110.1 (4)	C45—C46—C63	120.2 (4)
C15—C10—C11	120.8 (5)	C47—C46—C63	124.1 (4)
C15—C10—C9	107.2 (4)	C42—C47—C46	120.8 (4)
C11—C10—C9	131.9 (4)	C42—C47—C48	107.1 (4)
C12—C11—C10	115.5 (5)	C46—C47—C48	132.1 (4)
C12—C11—C29	120.4 (5)	N7—C48—N6	126.8 (4)
C10—C11—C29	124.0 (5)	N7—C48—C47	123.5 (4)
C11—C12—C13	123.9 (5)	N6—C48—C47	109.6 (4)
C11—C12—H12	118.1	N7—C49—N8	126.1 (4)
C13—C12—H12	118.1	N7—C49—C50	123.8 (4)
C12—C13—C14	121.8 (5)	N8—C49—C50	110.0 (4)
C12—C13—H13	119.1	C55—C50—C51	121.9 (4)
C14—C13—H13	119.1	C55—C50—C49	106.8 (4)
C15—C14—C13	114.5 (5)	C51—C50—C49	131.3 (4)
C15—C14—C35	122.9 (5)	C52—C51—C50	114.5 (4)
C13—C14—C35	122.5 (5)	C52—C51—C69	123.2 (4)
C14—C15—C10	123.3 (5)	C50—C51—C69	122.3 (4)
C14—C15—C16	131.8 (4)	C51—C52—C53	124.3 (4)
C10—C15—C16	104.9 (4)	C51—C52—H52	117.8
N1^i—C16—N4	126.2 (4)	C53—C52—H52	117.8
N1^i—C16—C15	121.7 (4)	C52—C53—C54	121.7 (4)
N4—C16—C15	112.0 (4)	C52—C53—H53	119.2
C3—C17—C18	118.1 (4)	C54—C53—H53	119.2
C3—C17—H17A	107.8	C53—C54—C55	114.8 (4)
C18—C17—H17A	107.8	C53—C54—C75	122.8 (4)
C3—C17—H17B	107.8	C55—C54—C75	122.4 (4)
C18—C17—H17B	107.8	C50—C55—C54	122.7 (4)
H17A—C17—H17B	107.1	C50—C55—C56	106.1 (4)
C17—C18—C19	112.7 (5)	C54—C55—C56	131.2 (4)
C17—C18—H18A	109.0	N9—C56—N8	125.9 (4)
C19—C18—H18A	109.0	N9—C56—C55	123.2 (4)
C17—C18—H18B	109.0	N8—C56—C55	110.6 (4)
C19—C18—H18B	109.0	C58—C57—C43	123.1 (6)
H18A—C18—H18B	107.8	C58—C57—H57A	106.6
C20—C19—C18	115.3 (5)	C43—C57—H57A	106.6
C20—C19—H19A	108.5	C58—C57—H57B	106.6
C18—C19—H19A	108.5	C43—C57—H57B	106.6
C20—C19—H19B	108.5	H57A—C57—H57B	106.5
C18—C19—H19B	108.5	C57—C58—C59	120.9 (7)
H19A—C19—H19B	107.5	C57—C58—H58A	107.1
C19—C20—C21A	117 (2)	C59—C58—H58A	107.1
C19—C20—C21B	112.5 (9)	C57—C58—H58B	107.1
C21A—C20—C21B	31.0 (16)	C59—C58—H58B	107.1
C19—C20—H20A	107.9	H58A—C58—H58B	106.8
C21A—C20—H20A	107.9	C60—C59—C58	128.2 (10)
C21B—C20—H20A	81.7	C60—C59—H59A	105.3
C19—C20—H20B	107.9	C58—C59—H59A	105.3
C21A—C20—H20B	107.9	C60—C59—H59B	105.3
C21B—C20—H20B	133.3	C58—C59—H59B	105.3
H20A—C20—H20B	107.2	H59A—C59—H59B	106.0
C20—C21A—C22A	94 (3)	C59—C60—C61	107.2 (8)
C20—C21A—H21A	112.9	C59—C60—H60A	110.3
C22A—C21A—H21A	112.9	C61—C60—H60A	110.3
C20—C21A—H21B	112.9	C59—C60—H60B	110.3
C22A—C21A—H21B	112.9	C61—C60—H60B	110.3
H21A—C21A—H21B	110.3	H60A—C60—H60B	108.5
C21A—C22A—H22A	109.5	C62—C61—C60	94.4 (11)
C21A—C22A—H22B	109.5	C62—C61—H61A	112.9
H22A—C22A—H22B	109.5	C60—C61—H61A	112.9
C21A—C22A—H22C	109.5	C62—C61—H61B	112.8
H22A—C22A—H22C	109.5	C60—C61—H61B	112.8
H22B—C22A—H22C	109.5	H61A—C61—H61B	110.3
C22B—C21B—C20	115.1 (17)	C61—C62—H62A	109.5
C22B—C21B—H21C	108.5	C61—C62—H62B	109.5
C20—C21B—H21C	108.5	H62A—C62—H62B	109.5
C22B—C21B—H21D	108.5	C61—C62—H62C	109.5
C20—C21B—H21D	108.5	H62A—C62—H62C	109.5
H21C—C21B—H21D	107.5	H62B—C62—H62C	109.5
C21B—C22B—H22D	109.5	C46—C63—C64	114.4 (4)
C21B—C22B—H22E	109.5	C46—C63—H63A	108.7
H22D—C22B—H22E	109.5	C64—C63—H63A	108.7
C21B—C22B—H22F	109.5	C46—C63—H63B	108.7
H22D—C22B—H22F	109.5	C64—C63—H63B	108.7
H22E—C22B—H22F	109.5	H63A—C63—H63B	107.6
C6—C23—C24	115.9 (5)	C65—C64—C63	115.5 (5)
C6—C23—H23A	108.3	C65—C64—H64A	108.4
C24—C23—H23A	108.3	C63—C64—H64A	108.4
C6—C23—H23B	108.3	C65—C64—H64B	108.4
C24—C23—H23B	108.3	C63—C64—H64B	108.4
H23A—C23—H23B	107.4	H64A—C64—H64B	107.5
C23—C24—C25	116.5 (5)	C64—C65—C66	112.3 (5)
C23—C24—H24A	108.2	C64—C65—H65A	109.1
C25—C24—H24A	108.2	C66—C65—H65A	109.1
C23—C24—H24B	108.2	C64—C65—H65B	109.1
C25—C24—H24B	108.2	C66—C65—H65B	109.1
H24A—C24—H24B	107.3	H65A—C65—H65B	107.9
C26—C25—C24	110.9 (8)	C67—C66—C65	117.7 (7)
C26—C25—H25A	109.5	C67—C66—H66A	107.9
C24—C25—H25A	109.5	C65—C66—H66A	107.9
C26—C25—H25B	109.5	C67—C66—H66B	107.9
C24—C25—H25B	109.5	C65—C66—H66B	107.9
H25A—C25—H25B	108.1	H66A—C66—H66B	107.2
C27—C26—C25	113.6 (11)	C66—C67—C68	116.1 (8)
C27—C26—H26A	108.9	C66—C67—H67A	108.3
C25—C26—H26A	108.9	C68—C67—H67A	108.3
C27—C26—H26B	108.9	C66—C67—H67B	108.3
C25—C26—H26B	108.9	C68—C67—H67B	108.3
H26A—C26—H26B	107.7	H67A—C67—H67B	107.4
C26—C27—C28	110.1 (14)	C67—C68—H68A	109.5
C26—C27—H27A	109.6	C67—C68—H68B	109.5
C28—C27—H27A	109.6	H68A—C68—H68B	109.5
C26—C27—H27B	109.6	C67—C68—H68C	109.5
C28—C27—H27B	109.6	H68A—C68—H68C	109.5
H27A—C27—H27B	108.2	H68B—C68—H68C	109.5
C27—C28—H28A	109.5	C51—C69—C70	116.8 (4)
C27—C28—H28B	109.5	C51—C69—H69A	108.1
H28A—C28—H28B	109.5	C70—C69—H69A	108.1
C27—C28—H28C	109.5	C51—C69—H69B	108.1
H28A—C28—H28C	109.5	C70—C69—H69B	108.1
H28B—C28—H28C	109.5	H69A—C69—H69B	107.3
C11—C29—C30	111.2 (4)	C71—C70—C69	113.0 (4)
C11—C29—H29A	109.4	C71—C70—H70A	109.0
C30—C29—H29A	109.4	C69—C70—H70A	109.0
C11—C29—H29B	109.4	C71—C70—H70B	109.0
C30—C29—H29B	109.4	C69—C70—H70B	109.0
H29A—C29—H29B	108.0	H70A—C70—H70B	107.8
C31—C30—C29	115.8 (5)	C70—C71—C72	114.4 (4)
C31—C30—H30A	108.3	C70—C71—H71A	108.7
C29—C30—H30A	108.3	C72—C71—H71A	108.7
C31—C30—H30B	108.3	C70—C71—H71B	108.7
C29—C30—H30B	108.3	C72—C71—H71B	108.7
H30A—C30—H30B	107.4	H71A—C71—H71B	107.6
C30—C31—C32	118.1 (7)	C73—C72—C71	113.7 (4)
C30—C31—H31A	107.8	C73—C72—H72A	108.8
C32—C31—H31A	107.8	C71—C72—H72A	108.8
C30—C31—H31B	107.8	C73—C72—H72B	108.8
C32—C31—H31B	107.8	C71—C72—H72B	108.8
H31A—C31—H31B	107.1	H72A—C72—H72B	107.7
C31—C32—C33	111.3 (7)	C72—C73—C74	113.3 (5)
C31—C32—H32A	109.4	C72—C73—H73A	108.9
C33—C32—H32A	109.4	C74—C73—H73A	108.9
C31—C32—H32B	109.4	C72—C73—H73B	108.9
C33—C32—H32B	109.4	C74—C73—H73B	108.9
H32A—C32—H32B	108.0	H73A—C73—H73B	107.7
C34—C33—C32	115.2 (11)	C73—C74—H74A	109.5
C34—C33—H33A	108.5	C73—C74—H74B	109.5
C32—C33—H33A	108.5	H74A—C74—H74B	109.5
C34—C33—H33B	108.5	C73—C74—H74C	109.5
C32—C33—H33B	108.5	H74A—C74—H74C	109.5
H33A—C33—H33B	107.5	H74B—C74—H74C	109.5
C33—C34—H34A	109.5	C54—C75—C76	118.3 (4)
C33—C34—H34B	109.5	C54—C75—H75A	107.7
H34A—C34—H34B	109.5	C76—C75—H75A	107.7
C33—C34—H34C	109.5	C54—C75—H75B	107.7
H34A—C34—H34C	109.5	C76—C75—H75B	107.7
H34B—C34—H34C	109.5	H75A—C75—H75B	107.1
C36—C35—C14	117.7 (4)	C77—C76—C75	112.5 (4)
C36—C35—H35A	107.9	C77—C76—H76A	109.1
C14—C35—H35A	107.9	C75—C76—H76A	109.1
C36—C35—H35B	107.9	C77—C76—H76B	109.1
C14—C35—H35B	107.9	C75—C76—H76B	109.1
H35A—C35—H35B	107.2	H76A—C76—H76B	107.8
C35—C36—C37	112.2 (5)	C78—C77—C76	114.6 (5)
C35—C36—H36A	109.2	C78—C77—H77A	108.6
C37—C36—H36A	109.2	C76—C77—H77A	108.6
C35—C36—H36B	109.2	C78—C77—H77B	108.6
C37—C36—H36B	109.2	C76—C77—H77B	108.6
H36A—C36—H36B	107.9	H77A—C77—H77B	107.6
C38—C37—C36	114.2 (5)	C77—C78—C79	114.3 (5)
C38—C37—H37A	108.7	C77—C78—H78A	108.7
C36—C37—H37A	108.7	C79—C78—H78A	108.7
C38—C37—H37B	108.7	C77—C78—H78B	108.7
C36—C37—H37B	108.7	C79—C78—H78B	108.7
H37A—C37—H37B	107.6	H78A—C78—H78B	107.6
C37—C38—C39	113.9 (5)	C80—C79—C78	112.3 (7)
C37—C38—H38A	108.8	C80—C79—H79A	109.1
C39—C38—H38A	108.8	C78—C79—H79A	109.1
C37—C38—H38B	108.8	C80—C79—H79B	109.1
C39—C38—H38B	108.8	C78—C79—H79B	109.1
H38A—C38—H38B	107.7	H79A—C79—H79B	107.9
C40—C39—C38	111.4 (6)	C79—C80—H80A	109.5
C40—C39—H39A	109.3	C79—C80—H80B	109.5
C38—C39—H39A	109.3	H80A—C80—H80B	109.5
C40—C39—H39B	109.3	C79—C80—H80C	109.5
C38—C39—H39B	109.3	H80A—C80—H80C	109.5
H39A—C39—H39B	108.0	H80B—C80—H80C	109.5
N4^i—Ni1—N2—C1	4.9 (3)	C37—C38—C39—C40	177.0 (7)
N4—Ni1—N2—C1	−175.1 (3)	N6^ii—Ni2—N6—C41	−8.2 (2)
N2^i—Ni1—N2—C1	176 (100)	N8—Ni2—N6—C41	178.0 (3)
N4^i—Ni1—N2—C8	−173.2 (3)	N8^ii—Ni2—N6—C41	85.5 (14)
N4—Ni1—N2—C8	6.8 (3)	N6^ii—Ni2—N6—C48	−176.5 (4)
N2^i—Ni1—N2—C8	−2 (100)	N8—Ni2—N6—C48	9.8 (3)
N4^i—Ni1—N4—C16	−162 (19)	N8^ii—Ni2—N6—C48	−82.8 (14)
N2^i—Ni1—N4—C16	−5.4 (3)	N6^ii—Ni2—N8—C56	84.4 (14)
N2—Ni1—N4—C16	174.6 (3)	N6—Ni2—N8—C56	178.2 (3)
N4^i—Ni1—N4—C9	20 (18)	N8^ii—Ni2—N8—C56	−8.0 (2)
N2^i—Ni1—N4—C9	176.7 (3)	N6^ii—Ni2—N8—C49	−90.6 (13)
N2—Ni1—N4—C9	−3.3 (3)	N6—Ni2—N8—C49	3.1 (3)
C16^i—N1—C1—N2	5.4 (6)	N8^ii—Ni2—N8—C49	176.9 (4)
C16^i—N1—C1—C2	177.4 (4)	C41^ii—N5—C41—N6	−9.7 (3)
C8—N2—C1—N1	167.3 (4)	C41^ii—N5—C41—C42	174.2 (5)
Ni1—N2—C1—N1	−11.1 (6)	C48—N6—C41—N5	−171.3 (4)
C8—N2—C1—C2	−5.5 (4)	Ni2—N6—C41—N5	18.5 (6)
Ni1—N2—C1—C2	176.1 (2)	C48—N6—C41—C42	5.2 (4)
N1—C1—C2—C7	−164.6 (4)	Ni2—N6—C41—C42	−164.9 (3)
N2—C1—C2—C7	8.7 (4)	N5—C41—C42—C43	−8.6 (7)
N1—C1—C2—C3	13.1 (7)	N6—C41—C42—C43	174.7 (5)
N2—C1—C2—C3	−173.6 (4)	N5—C41—C42—C47	173.3 (4)
C7—C2—C3—C4	3.3 (6)	N6—C41—C42—C47	−3.3 (5)
C1—C2—C3—C4	−174.1 (4)	C47—C42—C43—C44	−0.7 (7)
C7—C2—C3—C17	−174.9 (4)	C41—C42—C43—C44	−178.4 (5)
C1—C2—C3—C17	7.7 (7)	C47—C42—C43—C57	178.5 (6)
C2—C3—C4—C5	1.6 (6)	C41—C42—C43—C57	0.7 (9)
C17—C3—C4—C5	179.8 (4)	C42—C43—C44—C45	0.2 (8)
C3—C4—C5—C6	−3.6 (7)	C57—C43—C44—C45	−179.0 (6)
C4—C5—C6—C7	0.6 (7)	C43—C44—C45—C46	−0.2 (9)
C4—C5—C6—C23	177.1 (4)	C44—C45—C46—C47	0.6 (7)
C3—C2—C7—C6	−6.4 (6)	C44—C45—C46—C63	179.4 (5)
C1—C2—C7—C6	171.5 (4)	C43—C42—C47—C46	1.2 (7)
C3—C2—C7—C8	174.0 (4)	C41—C42—C47—C46	179.4 (4)
C1—C2—C7—C8	−8.0 (4)	C43—C42—C47—C48	−178.1 (4)
C5—C6—C7—C2	4.2 (6)	C41—C42—C47—C48	0.1 (4)
C23—C6—C7—C2	−172.4 (4)	C45—C46—C47—C42	−1.1 (6)
C5—C6—C7—C8	−176.3 (4)	C63—C46—C47—C42	−179.8 (4)
C23—C6—C7—C8	7.1 (7)	C45—C46—C47—C48	178.0 (4)
C9—N3—C8—N2	−1.2 (7)	C63—C46—C47—C48	−0.7 (7)
C9—N3—C8—C7	173.4 (4)	C49—N7—C48—N6	8.7 (6)
C1—N2—C8—N3	175.6 (4)	C49—N7—C48—C47	−174.1 (4)
Ni1—N2—C8—N3	−6.0 (6)	C41—N6—C48—N7	172.4 (4)
C1—N2—C8—C7	0.3 (4)	Ni2—N6—C48—N7	−17.5 (6)
Ni1—N2—C8—C7	178.7 (3)	C41—N6—C48—C47	−5.1 (4)
C2—C7—C8—N3	−170.4 (4)	Ni2—N6—C48—C47	164.9 (3)
C6—C7—C8—N3	10.1 (7)	C42—C47—C48—N7	−174.5 (4)
C2—C7—C8—N2	5.1 (4)	C46—C47—C48—N7	6.3 (7)
C6—C7—C8—N2	−174.4 (4)	C42—C47—C48—N6	3.1 (4)
C8—N3—C9—N4	5.3 (6)	C46—C47—C48—N6	−176.1 (4)
C8—N3—C9—C10	−172.0 (4)	C48—N7—C49—N8	6.2 (6)
C16—N4—C9—N3	179.8 (4)	C48—N7—C49—C50	−177.0 (4)
Ni1—N4—C9—N3	−1.9 (6)	C56—N8—C49—N7	172.6 (4)
C16—N4—C9—C10	−2.6 (4)	Ni2—N8—C49—N7	−11.6 (5)
Ni1—N4—C9—C10	175.7 (3)	C56—N8—C49—C50	−4.6 (4)
N3—C9—C10—C15	175.3 (4)	Ni2—N8—C49—C50	171.3 (2)
N4—C9—C10—C15	−2.4 (5)	N7—C49—C50—C55	−176.8 (4)
N3—C9—C10—C11	−2.8 (7)	N8—C49—C50—C55	0.5 (4)
N4—C9—C10—C11	179.6 (4)	N7—C49—C50—C51	1.3 (6)
C15—C10—C11—C12	−4.2 (7)	N8—C49—C50—C51	178.6 (4)
C9—C10—C11—C12	173.6 (5)	C55—C50—C51—C52	−2.3 (6)
C15—C10—C11—C29	173.6 (4)	C49—C50—C51—C52	179.9 (4)
C9—C10—C11—C29	−8.6 (8)	C55—C50—C51—C69	176.8 (4)
C10—C11—C12—C13	1.4 (8)	C49—C50—C51—C69	−1.1 (6)
C29—C11—C12—C13	−176.5 (5)	C50—C51—C52—C53	−0.9 (6)
C11—C12—C13—C14	0.5 (8)	C69—C51—C52—C53	−179.9 (4)
C12—C13—C14—C15	0.4 (7)	C51—C52—C53—C54	1.9 (7)
C12—C13—C14—C35	−177.1 (5)	C52—C53—C54—C55	0.2 (6)
C13—C14—C15—C10	−3.3 (7)	C52—C53—C54—C75	−178.1 (4)
C35—C14—C15—C10	174.1 (4)	C51—C50—C55—C54	4.5 (6)
C13—C14—C15—C16	178.1 (4)	C49—C50—C55—C54	−177.2 (4)
C35—C14—C15—C16	−4.5 (8)	C51—C50—C55—C56	−174.7 (3)
C11—C10—C15—C14	5.5 (7)	C49—C50—C55—C56	3.6 (4)
C9—C10—C15—C14	−172.8 (4)	C53—C54—C55—C50	−3.3 (6)
C11—C10—C15—C16	−175.6 (4)	C75—C54—C55—C50	175.0 (4)
C9—C10—C15—C16	6.1 (4)	C53—C54—C55—C56	175.7 (4)
C9—N4—C16—N1^i	−169.8 (4)	C75—C54—C55—C56	−6.0 (7)
Ni1—N4—C16—N1^i	11.9 (6)	C56^ii—N9—C56—N8	−9.3 (3)
C9—N4—C16—C15	6.7 (4)	C56^ii—N9—C56—C55	178.4 (4)
Ni1—N4—C16—C15	−171.6 (3)	C49—N8—C56—N9	−166.1 (3)
C14—C15—C16—N1^i	−12.8 (7)	Ni2—N8—C56—N9	17.9 (5)
C10—C15—C16—N1^i	168.4 (4)	C49—N8—C56—C55	7.0 (4)
C14—C15—C16—N4	170.6 (4)	Ni2—N8—C56—C55	−169.0 (2)
C10—C15—C16—N4	−8.2 (5)	C50—C55—C56—N9	166.6 (3)
C4—C3—C17—C18	0.1 (7)	C54—C55—C56—N9	−12.6 (6)
C2—C3—C17—C18	178.1 (4)	C50—C55—C56—N8	−6.7 (4)
C3—C17—C18—C19	−173.9 (4)	C54—C55—C56—N8	174.1 (4)
C17—C18—C19—C20	−170.9 (6)	C44—C43—C57—C58	46.3 (11)
C18—C19—C20—C21A	−163.0 (16)	C42—C43—C57—C58	−132.8 (8)
C18—C19—C20—C21B	163.0 (15)	C43—C57—C58—C59	−178.0 (8)
C19—C20—C21A—C22A	−90 (6)	C57—C58—C59—C60	−159.3 (12)
C21B—C20—C21A—C22A	−2 (4)	C58—C59—C60—C61	171.6 (10)
C19—C20—C21B—C22B	−168 (3)	C59—C60—C61—C62	−175.5 (11)
C21A—C20—C21B—C22B	86 (5)	C45—C46—C63—C64	−97.2 (5)
C5—C6—C23—C24	−29.3 (7)	C47—C46—C63—C64	81.4 (5)
C7—C6—C23—C24	147.0 (5)	C46—C63—C64—C65	61.8 (6)
C6—C23—C24—C25	−62.2 (8)	C63—C64—C65—C66	174.0 (5)
C23—C24—C25—C26	−67.6 (9)	C64—C65—C66—C67	−171.3 (8)
C24—C25—C26—C27	−165.6 (10)	C65—C66—C67—C68	173.7 (7)
C25—C26—C27—C28	172.6 (12)	C52—C51—C69—C70	1.1 (6)
C12—C11—C29—C30	97.1 (6)	C50—C51—C69—C70	−177.9 (4)
C10—C11—C29—C30	−80.6 (6)	C51—C69—C70—C71	−177.1 (4)
C11—C29—C30—C31	−60.3 (6)	C69—C70—C71—C72	178.1 (4)
C29—C30—C31—C32	−177.2 (5)	C70—C71—C72—C73	−174.0 (4)
C30—C31—C32—C33	179.7 (6)	C71—C72—C73—C74	−179.0 (4)
C31—C32—C33—C34	171.0 (9)	C53—C54—C75—C76	3.4 (7)
C15—C14—C35—C36	−169.6 (5)	C55—C54—C75—C76	−174.8 (4)
C13—C14—C35—C36	7.7 (8)	C54—C75—C76—C77	171.9 (4)
C14—C35—C36—C37	171.7 (5)	C75—C76—C77—C78	178.0 (5)
C35—C36—C37—C38	165.9 (5)	C76—C77—C78—C79	170.9 (6)
C36—C37—C38—C39	−179.1 (6)	C77—C78—C79—C80	66.6 (9)

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

(man323)

Crystal data

C80H112N8Ni	F(000) = 5408
Mr = 1244.49	Dx = 1.156 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6849 Å
a = 22.975 (16) Å	Cell parameters from 4195 reflections
b = 36.38 (3) Å	θ = 1.6–23.2°
c = 18.926 (14) Å	µ = 0.32 mm^−1
β = 115.266 (16)°	T = 323 K
V = 14307 (18) Å^3	Needle, green
Z = 8	0.9 × 0.04 × 0.02 mm

Data collection

Siemens SMART diffractometer	10173 independent reflections
Radiation source: Daresbury SRS Station 9.8	3409 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.105
ω scans	θmax = 22.4°, θmin = 1.6°
Absorption correction: multi-scan SADABS	h = −25→18
Tmin = 0.50, Tmax = 0.93	k = −34→40
26273 measured reflections	l = −20→21

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)] = 0.087	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.269	H atoms treated by a mixture of independent and constrained refinement
S = 0.84	w = 1/[σ^2(Fo^2) + (0.133P)^2] where P = (Fo^2 + 2Fc^2)/3
10173 reflections	(Δ/σ)max = 0.001
806 parameters	Δρmax = 0.34 e Å^−3
857 restraints	Δρmin = −0.50 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	Occ. (<1)
Ni1	0.2500	0.2500	0.5000	0.0957 (5)
N1	0.1285 (3)	0.3007 (2)	0.4977 (4)	0.103 (2)
N2	0.1621 (3)	0.24135 (19)	0.4790 (3)	0.0944 (18)
N3	0.1574 (4)	0.1760 (2)	0.4602 (4)	0.103 (2)
N4	0.2612 (3)	0.20029 (19)	0.4815 (3)	0.0990 (18)
C1	0.1187 (4)	0.2669 (3)	0.4772 (4)	0.100 (2)
C2	0.0561 (5)	0.2500 (3)	0.4531 (4)	0.104 (2)
C3A	−0.0062 (11)	0.2698 (6)	0.4360 (15)	0.091 (3)*	0.52 (3)
C4A	−0.0559 (9)	0.2467 (7)	0.4228 (11)	0.093 (3)*	0.52 (3)
H4A	−0.0970	0.2558	0.4100	0.111*	0.52 (3)
C5A	−0.0446 (10)	0.2101 (8)	0.4286 (12)	0.090 (3)*	0.52 (3)
H5A	−0.0802	0.1957	0.4212	0.108*	0.52 (3)
C6A	0.0092 (12)	0.1910 (5)	0.4431 (14)	0.093 (3)*	0.52 (3)
C3B	−0.0026 (12)	0.2590 (6)	0.4375 (16)	0.091 (3)*	0.48 (3)
C4B	−0.0496 (10)	0.2324 (8)	0.4259 (13)	0.093 (3)*	0.48 (3)
H4B	−0.0917	0.2397	0.4129	0.111*	0.48 (3)
C5B	−0.0348 (11)	0.1961 (8)	0.4333 (12)	0.090 (3)*	0.48 (3)
H5B	−0.0663	0.1790	0.4283	0.108*	0.48 (3)
C6B	0.0261 (11)	0.1845 (6)	0.4481 (15)	0.093 (3)*	0.48 (3)
C7	0.0675 (4)	0.2130 (3)	0.4550 (4)	0.101 (2)
C8	0.1328 (4)	0.2072 (3)	0.4665 (4)	0.096 (2)
C9	0.2151 (5)	0.1719 (3)	0.4646 (4)	0.102 (2)
C10	0.2410 (4)	0.1390 (3)	0.4487 (4)	0.104 (2)
C11	0.2141 (5)	0.1038 (3)	0.4298 (5)	0.118 (3)
C12	0.2517 (5)	0.0798 (3)	0.4122 (5)	0.131 (3)
H12	0.2365	0.0559	0.3990	0.157*
C13	0.3091 (5)	0.0878 (3)	0.4126 (5)	0.133 (3)
H13	0.3302	0.0696	0.3980	0.160*
C14	0.3376 (5)	0.1216 (3)	0.4337 (5)	0.117 (3)
C15	0.3017 (5)	0.1460 (3)	0.4536 (4)	0.108 (2)
C16	0.3138 (5)	0.1838 (3)	0.4798 (4)	0.103 (2)
C17	−0.0174 (4)	0.3039 (3)	0.4306 (5)	0.122 (3)
H17A	−0.0031	0.3137	0.3930	0.147*
H17B	0.0098	0.3148	0.4808	0.147*
C18	−0.0849 (4)	0.3179 (3)	0.4079 (5)	0.142 (3)
H18A	−0.1136	0.3062	0.3594	0.170*
H18B	−0.0986	0.3107	0.4478	0.170*
C19	−0.0912 (5)	0.3587 (3)	0.3976 (7)	0.173 (4)
H19A	−0.0591	0.3704	0.4438	0.208*
H19B	−0.0823	0.3655	0.3536	0.208*
C20	−0.1560 (6)	0.3729 (4)	0.3840 (10)	0.253 (6)
H20A	−0.1660	0.3652	0.4266	0.304*
H20B	−0.1881	0.3624	0.3361	0.304*
C21	−0.1590 (9)	0.4139 (4)	0.3780 (12)	0.315 (9)
H21A	−0.2032	0.4216	0.3628	0.378*
H21B	−0.1471	0.4213	0.3367	0.378*
C22A	−0.117 (2)	0.4339 (12)	0.452 (2)	0.380 (14)	0.343 (19)
H22A	−0.1181	0.4598	0.4413	0.570*	0.343 (19)
H22B	−0.0732	0.4253	0.4693	0.570*	0.343 (19)
H22C	−0.1315	0.4293	0.4911	0.570*	0.343 (19)
C22B	−0.2067 (15)	0.4316 (8)	0.404 (2)	0.380 (14)	0.657 (19)
H22D	−0.2176	0.4557	0.3812	0.570*	0.657 (19)
H22E	−0.1877	0.4334	0.4596	0.570*	0.657 (19)
H22F	−0.2449	0.4168	0.3863	0.570*	0.657 (19)
C23	0.0301 (4)	0.1477 (3)	0.4561 (5)	0.135 (3)
H23A	0.0218	0.1369	0.4058	0.162*
H23B	0.0760	0.1462	0.4885	0.162*
C24	−0.0038 (7)	0.1254 (3)	0.4931 (7)	0.219 (5)
H24A	0.0122	0.1004	0.4990	0.262*
H24B	−0.0492	0.1247	0.4577	0.262*
C25	0.0027 (8)	0.1387 (4)	0.5720 (7)	0.244 (6)
H25A	−0.0001	0.1653	0.5720	0.293*
H25B	−0.0318	0.1287	0.5828	0.293*
C26	0.0666 (8)	0.1264 (6)	0.6336 (9)	0.346 (10)
H26A	0.1012	0.1405	0.6303	0.415*
H26B	0.0736	0.1006	0.6271	0.415*
C27	0.0646 (11)	0.1328 (7)	0.7115 (11)	0.392 (12)
H27A	0.0261	0.1227	0.7129	0.470*
H27B	0.0683	0.1587	0.7253	0.470*
C28	0.1243 (13)	0.1114 (9)	0.7623 (15)	0.53 (2)
H28A	0.1313	0.1132	0.8159	0.791*
H28B	0.1608	0.1213	0.7565	0.791*
H28C	0.1187	0.0860	0.7467	0.791*
C29	0.1509 (4)	0.0928 (2)	0.4310 (5)	0.132 (3)
H29A	0.1205	0.1129	0.4118	0.159*
H29B	0.1330	0.0719	0.3967	0.159*
C30	0.1607 (5)	0.0828 (3)	0.5130 (5)	0.159 (4)
H30A	0.1738	0.1049	0.5447	0.191*
H30B	0.1195	0.0754	0.5108	0.191*
C31	0.2085 (5)	0.0533 (3)	0.5542 (6)	0.181 (4)
H31A	0.2503	0.0613	0.5587	0.217*
H31B	0.1967	0.0316	0.5212	0.217*
C32	0.2161 (7)	0.0421 (4)	0.6342 (7)	0.226 (6)
H32A	0.1747	0.0340	0.6307	0.271*
H32B	0.2292	0.0633	0.6684	0.271*
C33	0.2651 (7)	0.0114 (4)	0.6702 (8)	0.281 (8)
H33A	0.2471	−0.0109	0.6409	0.337*
H33B	0.3029	0.0175	0.6621	0.337*
C34	0.2871 (10)	0.0028 (5)	0.7551 (8)	0.396 (14)
H34A	0.3187	−0.0164	0.7699	0.595*
H34B	0.2510	−0.0051	0.7642	0.595*
H34C	0.3057	0.0244	0.7856	0.595*
C35	0.4002 (5)	0.1304 (3)	0.4307 (6)	0.157 (4)
H35A	0.4337	0.1297	0.4838	0.189*
H35B	0.3978	0.1554	0.4122	0.189*
C36	0.4217 (6)	0.1063 (3)	0.3812 (9)	0.236 (6)
H36A	0.3881	0.1054	0.3283	0.284*
H36B	0.4291	0.0815	0.4020	0.284*
C37	0.4828 (7)	0.1211 (4)	0.3800 (12)	0.329 (8)
H37A	0.5065	0.1334	0.4295	0.395*
H37B	0.4701	0.1399	0.3399	0.395*
C38	0.5302 (8)	0.0960 (5)	0.3668 (13)	0.354 (9)
H38A	0.5059	0.0818	0.3200	0.425*
H38B	0.5466	0.0788	0.4100	0.425*
C39	0.5884 (8)	0.1120 (5)	0.3581 (12)	0.333 (9)
H39A	0.5753	0.1345	0.3278	0.400*
H39B	0.6210	0.1185	0.4096	0.400*
C40	0.6175 (8)	0.0871 (6)	0.3203 (14)	0.437 (15)
H40A	0.6522	0.0995	0.3148	0.655*
H40B	0.5855	0.0801	0.2697	0.655*
H40C	0.6337	0.0656	0.3520	0.655*
Ni2	0.0000	0.79201 (3)	0.7500	0.0785 (5)
N5	0.0000	0.8820 (2)	0.7500	0.099 (3)
N6	0.0589 (3)	0.82845 (15)	0.7533 (3)	0.0783 (15)
N7	0.1512 (3)	0.79144 (17)	0.7682 (3)	0.0781 (15)
N8	0.0622 (3)	0.75561 (15)	0.7648 (3)	0.0729 (14)
N9	0.0000	0.70200 (19)	0.7500	0.071 (2)
C41	0.0483 (4)	0.8653 (2)	0.7438 (4)	0.087 (2)
C42	0.0973 (4)	0.8829 (2)	0.7305 (4)	0.092 (2)
C43	0.1052 (5)	0.9192 (3)	0.7126 (5)	0.123 (3)
C44	0.1599 (5)	0.9263 (3)	0.7021 (6)	0.137 (3)
H44	0.1669	0.9502	0.6902	0.165*
C45	0.2052 (5)	0.8997 (3)	0.7083 (5)	0.132 (3)
H45	0.2412	0.9064	0.7008	0.158*
C46	0.1983 (4)	0.8634 (2)	0.7252 (4)	0.103 (2)
C47	0.1432 (4)	0.8564 (2)	0.7363 (4)	0.0864 (19)
C48	0.1179 (4)	0.8226 (2)	0.7533 (4)	0.0810 (19)
C49	0.1245 (4)	0.7609 (2)	0.7775 (3)	0.0733 (17)
C50	0.1605 (4)	0.7268 (2)	0.7997 (4)	0.0801 (18)
C51	0.2245 (4)	0.7175 (2)	0.8165 (4)	0.0837 (19)
C52	0.2400 (4)	0.6816 (2)	0.8349 (4)	0.097 (2)
H52	0.2817	0.6740	0.8463	0.117*
C53	0.1971 (4)	0.6561 (2)	0.8374 (4)	0.099 (2)
H53	0.2113	0.6322	0.8519	0.119*
C54	0.1332 (4)	0.6645 (2)	0.8192 (4)	0.091 (2)
C55	0.1164 (4)	0.7008 (2)	0.7983 (4)	0.0830 (19)
C56	0.0566 (4)	0.7196 (2)	0.7730 (4)	0.0804 (18)
C57	0.0593 (6)	0.9484 (3)	0.7085 (7)	0.171 (4)
H57A	0.0252	0.9372	0.7184	0.206*
H57B	0.0816	0.9654	0.7510	0.206*
C58	0.0292 (7)	0.9698 (4)	0.6365 (7)	0.229 (6)
H58A	0.0024	0.9536	0.5947	0.275*
H58B	0.0628	0.9792	0.6232	0.275*
C59	−0.0110 (7)	1.0015 (3)	0.6402 (8)	0.228 (6)
H59A	−0.0352	0.9934	0.6687	0.273*
H59B	0.0180	1.0208	0.6709	0.273*
C60	−0.0561 (7)	1.0178 (4)	0.5673 (8)	0.256 (6)
H60A	−0.0831	0.9988	0.5328	0.307*
H60B	−0.0330	1.0299	0.5415	0.307*
C61	−0.0976 (9)	1.0455 (4)	0.5855 (10)	0.303 (9)
H61A	−0.1186	1.0342	0.6149	0.363*
H61B	−0.0723	1.0663	0.6145	0.363*
C62	−0.1440 (10)	1.0564 (5)	0.5085 (11)	0.392 (13)
H62A	−0.1832	1.0429	0.4949	0.588*
H62B	−0.1271	1.0513	0.4711	0.588*
H62C	−0.1525	1.0822	0.5084	0.588*
C63	0.2469 (4)	0.8368 (2)	0.7288 (5)	0.124 (3)
H63A	0.2550	0.8203	0.7723	0.149*
H63B	0.2867	0.8498	0.7398	0.149*
C64	0.2301 (5)	0.8141 (3)	0.6563 (5)	0.150 (3)
H64A	0.2640	0.7962	0.6664	0.180*
H64B	0.1908	0.8007	0.6457	0.180*
C65	0.2215 (6)	0.8349 (3)	0.5869 (6)	0.179 (4)
H65A	0.2575	0.8516	0.5990	0.215*
H65B	0.1825	0.8495	0.5697	0.215*
C66	0.2171 (8)	0.8090 (3)	0.5222 (7)	0.241 (6)
H66A	0.2534	0.7923	0.5435	0.289*
H66B	0.1784	0.7944	0.5078	0.289*
C67	0.2159 (10)	0.8244 (4)	0.4526 (8)	0.313 (8)
H67A	0.2516	0.8415	0.4665	0.375*
H67B	0.1764	0.8384	0.4265	0.375*
C68	0.2201 (9)	0.7967 (4)	0.3964 (8)	0.306 (10)
H68A	0.2342	0.8086	0.3611	0.459*
H68B	0.1786	0.7858	0.3673	0.459*
H68C	0.2504	0.7779	0.4248	0.459*
C69	0.2712 (3)	0.7449 (2)	0.8131 (4)	0.097 (2)
H69A	0.2758	0.7643	0.8503	0.116*
H69B	0.2531	0.7559	0.7615	0.116*
C70	0.3376 (3)	0.7307 (2)	0.8297 (4)	0.100 (2)
H70A	0.3558	0.7191	0.8807	0.120*
H70B	0.3338	0.7121	0.7913	0.120*
C71	0.3828 (3)	0.7600 (2)	0.8279 (5)	0.114 (3)
H71A	0.3845	0.7793	0.8642	0.137*
H71B	0.3653	0.7707	0.7760	0.137*
C72	0.4506 (3)	0.7473 (2)	0.8480 (5)	0.123 (3)
H72A	0.4665	0.7344	0.8976	0.148*
H72B	0.4492	0.7298	0.8087	0.148*
C73	0.4974 (4)	0.7768 (3)	0.8538 (5)	0.145 (3)
H73A	0.4992	0.7944	0.8931	0.174*
H73B	0.4822	0.7896	0.8042	0.174*
C74	0.5640 (4)	0.7622 (3)	0.8746 (6)	0.191 (5)
H74A	0.5841	0.7560	0.9291	0.287*
H74B	0.5891	0.7807	0.8641	0.287*
H74C	0.5614	0.7407	0.8440	0.287*
C75	0.0866 (4)	0.63710 (19)	0.8240 (5)	0.111 (2)
H75A	0.0519	0.6345	0.7721	0.134*
H75B	0.0682	0.6473	0.8572	0.134*
C76	0.1116 (4)	0.59918 (19)	0.8540 (5)	0.125 (3)
H76A	0.1496	0.6013	0.9033	0.150*
H76B	0.1241	0.5869	0.8171	0.150*
C77	0.0615 (4)	0.5762 (2)	0.8659 (5)	0.135 (3)
H77A	0.0501	0.5883	0.9040	0.162*
H77B	0.0231	0.5749	0.8170	0.162*
C78	0.0833 (5)	0.5384 (3)	0.8930 (7)	0.193 (5)
H78A	0.1255	0.5397	0.9367	0.231*
H78B	0.0881	0.5252	0.8512	0.231*
C79	0.0393 (8)	0.5165 (4)	0.9179 (9)	0.255 (7)
H79A	0.0596	0.4932	0.9394	0.306*
H79B	0.0337	0.5297	0.9591	0.306*
C80	−0.0247 (9)	0.5094 (7)	0.8535 (13)	0.380 (14)
H80A	−0.0545	0.5278	0.8537	0.570*
H80B	−0.0396	0.4856	0.8603	0.570*
H80C	−0.0215	0.5101	0.8045	0.570*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0961 (11)	0.1205 (12)	0.0596 (8)	−0.0301 (9)	0.0229 (8)	0.0030 (8)
N1	0.096 (5)	0.136 (5)	0.065 (4)	−0.021 (4)	0.023 (4)	−0.003 (4)
N2	0.108 (4)	0.116 (5)	0.066 (4)	−0.037 (4)	0.044 (4)	0.000 (4)
N3	0.105 (5)	0.123 (5)	0.071 (4)	−0.024 (5)	0.028 (4)	0.001 (4)
N4	0.104 (5)	0.120 (5)	0.059 (4)	−0.014 (4)	0.022 (4)	0.012 (4)
C1	0.094 (5)	0.139 (6)	0.064 (5)	−0.028 (5)	0.031 (5)	−0.019 (6)
C2	0.108 (6)	0.141 (6)	0.055 (5)	−0.028 (5)	0.029 (5)	−0.005 (5)
C7	0.093 (5)	0.145 (6)	0.058 (5)	−0.035 (5)	0.027 (5)	−0.004 (5)
C8	0.098 (6)	0.124 (6)	0.064 (5)	−0.032 (5)	0.032 (5)	−0.001 (5)
C9	0.103 (6)	0.126 (6)	0.064 (5)	−0.026 (5)	0.022 (5)	0.006 (5)
C10	0.108 (6)	0.125 (6)	0.063 (5)	−0.028 (5)	0.022 (5)	−0.012 (5)
C11	0.127 (7)	0.127 (7)	0.077 (6)	−0.028 (5)	0.022 (6)	0.004 (6)
C12	0.147 (8)	0.118 (7)	0.112 (7)	−0.022 (6)	0.041 (7)	−0.009 (6)
C13	0.129 (7)	0.144 (7)	0.105 (7)	−0.022 (6)	0.029 (7)	−0.017 (6)
C14	0.110 (6)	0.132 (7)	0.084 (6)	−0.012 (5)	0.018 (6)	−0.020 (6)
C15	0.114 (6)	0.130 (6)	0.070 (5)	−0.021 (5)	0.030 (5)	0.005 (5)
C16	0.106 (6)	0.131 (6)	0.062 (5)	−0.012 (5)	0.027 (6)	0.004 (5)
C17	0.101 (6)	0.181 (8)	0.088 (6)	−0.016 (5)	0.043 (6)	−0.018 (6)
C18	0.115 (6)	0.209 (8)	0.098 (7)	−0.007 (7)	0.043 (6)	−0.016 (7)
C19	0.146 (8)	0.205 (9)	0.166 (10)	0.009 (7)	0.064 (8)	0.013 (9)
C20	0.186 (10)	0.284 (13)	0.294 (15)	0.078 (11)	0.108 (12)	0.089 (13)
C21	0.254 (16)	0.288 (15)	0.40 (2)	0.109 (13)	0.134 (15)	0.090 (18)
C22A	0.35 (3)	0.34 (2)	0.46 (3)	0.099 (17)	0.18 (2)	−0.02 (2)
C22B	0.35 (3)	0.34 (2)	0.46 (3)	0.099 (17)	0.18 (2)	−0.02 (2)
C23	0.129 (7)	0.171 (8)	0.103 (6)	−0.064 (7)	0.049 (6)	−0.022 (6)
C24	0.290 (13)	0.211 (11)	0.215 (10)	−0.077 (10)	0.164 (10)	−0.017 (9)
C25	0.331 (16)	0.256 (14)	0.195 (11)	−0.057 (14)	0.161 (12)	−0.004 (11)
C26	0.302 (18)	0.37 (2)	0.278 (13)	−0.108 (16)	0.039 (14)	−0.085 (18)
C27	0.45 (3)	0.41 (3)	0.235 (13)	−0.10 (2)	0.067 (18)	0.060 (19)
C28	0.55 (4)	0.55 (4)	0.36 (2)	0.03 (3)	0.09 (3)	0.13 (3)
C29	0.135 (7)	0.132 (7)	0.108 (6)	−0.051 (5)	0.031 (6)	−0.014 (5)
C30	0.166 (9)	0.167 (9)	0.138 (8)	−0.054 (6)	0.058 (8)	0.007 (6)
C31	0.181 (10)	0.174 (10)	0.161 (9)	−0.042 (7)	0.047 (9)	0.041 (7)
C32	0.256 (14)	0.229 (14)	0.155 (10)	−0.054 (10)	0.051 (10)	0.040 (8)
C33	0.285 (17)	0.273 (17)	0.211 (13)	−0.053 (11)	0.034 (13)	0.117 (12)
C34	0.51 (3)	0.30 (2)	0.211 (15)	−0.106 (19)	0.002 (18)	0.113 (15)
C35	0.122 (7)	0.146 (8)	0.190 (11)	−0.012 (6)	0.054 (7)	−0.020 (7)
C36	0.169 (10)	0.197 (12)	0.397 (17)	−0.007 (8)	0.172 (11)	−0.061 (11)
C37	0.286 (15)	0.330 (18)	0.49 (2)	−0.018 (12)	0.282 (16)	−0.031 (16)
C38	0.256 (15)	0.42 (2)	0.49 (2)	0.006 (13)	0.254 (16)	−0.050 (18)
C39	0.216 (15)	0.44 (2)	0.41 (2)	−0.028 (15)	0.200 (16)	−0.061 (18)
C40	0.242 (18)	0.58 (3)	0.59 (4)	−0.10 (2)	0.28 (2)	−0.23 (3)
Ni2	0.0930 (10)	0.0764 (9)	0.0616 (8)	0.000	0.0287 (8)	0.000
N5	0.128 (8)	0.085 (6)	0.085 (6)	0.000	0.045 (7)	0.000
N6	0.094 (4)	0.080 (4)	0.066 (4)	0.001 (3)	0.039 (4)	0.007 (3)
N7	0.085 (4)	0.085 (4)	0.064 (4)	−0.011 (3)	0.032 (3)	−0.004 (3)
N8	0.088 (4)	0.074 (3)	0.065 (3)	−0.008 (3)	0.040 (3)	−0.010 (3)
N9	0.088 (5)	0.064 (5)	0.058 (5)	0.000	0.030 (5)	0.000
C41	0.105 (6)	0.083 (5)	0.070 (5)	−0.002 (4)	0.032 (5)	0.009 (4)
C42	0.104 (6)	0.085 (4)	0.075 (5)	−0.015 (4)	0.027 (5)	0.002 (4)
C43	0.166 (8)	0.092 (5)	0.127 (7)	−0.016 (5)	0.077 (7)	0.009 (5)
C44	0.167 (9)	0.110 (7)	0.144 (8)	−0.030 (5)	0.075 (8)	0.017 (7)
C45	0.148 (8)	0.128 (7)	0.123 (7)	−0.027 (6)	0.060 (7)	0.011 (7)
C46	0.114 (6)	0.118 (6)	0.076 (5)	−0.028 (5)	0.039 (5)	0.001 (5)
C47	0.095 (5)	0.092 (5)	0.062 (5)	−0.012 (4)	0.024 (4)	−0.005 (4)
C48	0.096 (5)	0.083 (4)	0.059 (4)	−0.014 (4)	0.028 (5)	−0.011 (4)
C49	0.082 (4)	0.086 (4)	0.054 (4)	−0.004 (4)	0.031 (4)	0.001 (4)
C50	0.092 (5)	0.086 (4)	0.070 (5)	0.002 (4)	0.042 (5)	−0.004 (4)
C51	0.094 (5)	0.092 (5)	0.062 (5)	0.006 (4)	0.030 (5)	−0.003 (4)
C52	0.101 (6)	0.100 (5)	0.082 (5)	0.013 (4)	0.030 (5)	0.002 (5)
C53	0.109 (6)	0.084 (5)	0.106 (6)	0.022 (4)	0.047 (6)	0.006 (5)
C54	0.102 (5)	0.089 (5)	0.079 (5)	0.006 (4)	0.036 (5)	0.005 (4)
C55	0.097 (5)	0.087 (4)	0.064 (5)	0.011 (4)	0.033 (5)	0.008 (4)
C56	0.089 (5)	0.081 (5)	0.060 (5)	−0.005 (4)	0.021 (5)	0.001 (4)
C57	0.233 (11)	0.091 (6)	0.232 (12)	0.009 (6)	0.139 (11)	0.027 (7)
C58	0.277 (14)	0.217 (14)	0.175 (11)	0.066 (9)	0.078 (11)	0.006 (8)
C59	0.316 (16)	0.144 (10)	0.215 (12)	0.057 (8)	0.105 (12)	0.035 (9)
C60	0.297 (17)	0.249 (16)	0.197 (13)	0.043 (10)	0.081 (12)	0.017 (10)
C61	0.34 (2)	0.180 (14)	0.292 (19)	0.087 (11)	0.045 (15)	−0.007 (13)
C62	0.40 (3)	0.26 (2)	0.34 (2)	0.078 (16)	0.00 (2)	0.002 (19)
C63	0.120 (7)	0.141 (7)	0.122 (6)	−0.010 (5)	0.062 (7)	−0.011 (6)
C64	0.150 (8)	0.165 (9)	0.134 (7)	−0.004 (7)	0.059 (8)	−0.005 (6)
C65	0.220 (11)	0.179 (10)	0.151 (8)	−0.052 (9)	0.091 (9)	−0.011 (6)
C66	0.340 (16)	0.238 (13)	0.156 (10)	−0.069 (12)	0.117 (13)	−0.040 (9)
C67	0.47 (2)	0.306 (18)	0.200 (13)	−0.094 (17)	0.181 (17)	−0.059 (11)
C68	0.42 (2)	0.34 (2)	0.195 (14)	−0.155 (18)	0.172 (16)	−0.126 (13)
C69	0.093 (5)	0.121 (6)	0.077 (5)	0.002 (4)	0.036 (5)	0.000 (4)
C70	0.089 (5)	0.134 (6)	0.073 (5)	0.004 (4)	0.030 (5)	−0.008 (5)
C71	0.103 (5)	0.150 (7)	0.096 (6)	0.011 (5)	0.049 (5)	0.014 (5)
C72	0.104 (5)	0.176 (8)	0.094 (6)	0.014 (5)	0.047 (6)	0.013 (6)
C73	0.118 (6)	0.201 (10)	0.132 (8)	−0.012 (6)	0.068 (7)	−0.007 (7)
C74	0.115 (7)	0.323 (15)	0.144 (9)	−0.002 (8)	0.064 (8)	0.003 (9)
C75	0.106 (6)	0.090 (5)	0.123 (7)	0.010 (4)	0.034 (6)	0.020 (5)
C76	0.135 (7)	0.101 (5)	0.120 (7)	0.008 (5)	0.037 (6)	0.014 (5)
C77	0.156 (8)	0.108 (6)	0.125 (7)	−0.006 (6)	0.045 (7)	0.015 (6)
C78	0.230 (11)	0.123 (7)	0.206 (11)	0.009 (7)	0.075 (10)	0.048 (8)
C79	0.291 (17)	0.169 (11)	0.302 (19)	−0.033 (12)	0.124 (14)	0.059 (12)
C80	0.291 (18)	0.32 (2)	0.45 (3)	−0.082 (18)	0.082 (17)	0.10 (2)

Geometric parameters (Å, º)

Ni1—N2	1.910 (7)	C39—H39A	0.9700
Ni1—N4	1.880 (7)	C39—H39B	0.9700
N1—C1	1.279 (10)	C40—H40A	0.9600
N1—C16^i	1.333 (10)	C40—H40B	0.9600
N2—C1	1.353 (10)	C40—H40C	0.9600
N2—C8	1.385 (9)	Ni2—N6	1.876 (6)
N3—C8	1.296 (9)	Ni2—N8	1.879 (6)
N3—C9	1.300 (10)	N5—C41^ii	1.314 (8)
N4—C16	1.361 (10)	N5—C41	1.314 (8)
N4—C9	1.417 (10)	N6—C41	1.363 (8)
C1—C2	1.448 (11)	N6—C48	1.371 (8)
C2—C3B	1.29 (2)	N7—C49	1.316 (8)
C2—C7	1.369 (10)	N7—C48	1.330 (8)
C2—C3A	1.51 (3)	N8—C56	1.331 (8)
C3A—C17	1.26 (2)	N8—C49	1.361 (8)
C3A—C4A	1.35 (2)	N9—C56	1.344 (8)
C4A—C5A	1.354 (19)	N9—C56^ii	1.344 (8)
C4A—H4A	0.9300	C41—C42	1.407 (9)
C5A—C6A	1.34 (2)	C42—C43	1.393 (10)
C5A—H5A	0.9300	C42—C47	1.399 (9)
C6A—C7	1.49 (2)	C43—C44	1.378 (11)
C6A—C23	1.636 (19)	C43—C57	1.476 (12)
C3B—C4B	1.39 (2)	C44—C45	1.390 (11)
C3B—C17	1.66 (2)	C44—H44	0.9300
C4B—C5B	1.35 (2)	C45—C46	1.381 (11)
C4B—H4B	0.9300	C45—H45	0.9300
C5B—C6B	1.37 (2)	C46—C47	1.393 (10)
C5B—H5B	0.9300	C46—C63	1.460 (10)
C6B—C23	1.35 (2)	C47—C48	1.452 (9)
C6B—C7	1.37 (2)	C49—C50	1.451 (9)
C7—C8	1.437 (11)	C50—C55	1.379 (9)
C9—C10	1.425 (11)	C50—C51	1.406 (9)
C10—C15	1.381 (10)	C51—C52	1.360 (9)
C10—C11	1.399 (11)	C51—C69	1.487 (9)
C11—C12	1.367 (11)	C52—C53	1.368 (9)
C11—C29	1.516 (11)	C52—H52	0.9300
C12—C13	1.346 (11)	C53—C54	1.390 (9)
C12—H12	0.9300	C53—H53	0.9300
C13—C14	1.371 (11)	C54—C55	1.386 (9)
C13—H13	0.9300	C54—C75	1.493 (9)
C14—C15	1.368 (11)	C55—C56	1.424 (9)
C14—C35	1.500 (12)	C57—C58	1.462 (8)
C15—C16	1.448 (11)	C57—H57A	0.9700
C17—C18	1.508 (8)	C57—H57B	0.9700
C17—H17A	0.9700	C58—C59	1.496 (9)
C17—H17B	0.9700	C58—H58A	0.9700
C18—C19	1.495 (8)	C58—H58B	0.9700
C18—H18A	0.9700	C59—C60	1.451 (9)
C18—H18B	0.9700	C59—H59A	0.9700
C19—C20	1.491 (8)	C59—H59B	0.9700
C19—H19A	0.9700	C60—C61	1.523 (9)
C19—H19B	0.9700	C60—H60A	0.9700
C20—C21	1.498 (9)	C60—H60B	0.9700
C20—H20A	0.9700	C61—C62	1.445 (10)
C20—H20B	0.9700	C61—H61A	0.9700
C21—C22A	1.501 (10)	C61—H61B	0.9700
C21—C22B	1.516 (10)	C62—H62A	0.9600
C21—H21A	0.9700	C62—H62B	0.9600
C21—H21B	0.9700	C62—H62C	0.9600
C22A—H22A	0.9600	C63—C64	1.503 (8)
C22A—H22B	0.9600	C63—H63A	0.9700
C22A—H22C	0.9600	C63—H63B	0.9700
C22B—H22D	0.9600	C64—C65	1.455 (8)
C22B—H22E	0.9600	C64—H64A	0.9700
C22B—H22F	0.9600	C64—H64B	0.9700
C23—C24	1.489 (8)	C65—C66	1.514 (8)
C23—H23A	0.9700	C65—H65A	0.9700
C23—H23B	0.9700	C65—H65B	0.9700
C24—C25	1.515 (9)	C66—C67	1.421 (9)
C24—H24A	0.9700	C66—H66A	0.9700
C24—H24B	0.9700	C66—H66B	0.9700
C25—C26	1.501 (10)	C67—C68	1.499 (9)
C25—H25A	0.9700	C67—H67A	0.9700
C25—H25B	0.9700	C67—H67B	0.9700
C26—C27	1.511 (10)	C68—H68A	0.9600
C26—H26A	0.9700	C68—H68B	0.9600
C26—H26B	0.9700	C68—H68C	0.9600
C27—C28	1.512 (10)	C69—C70	1.511 (7)
C27—H27A	0.9700	C69—H69A	0.9700
C27—H27B	0.9700	C69—H69B	0.9700
C28—H28A	0.9600	C70—C71	1.498 (7)
C28—H28B	0.9600	C70—H70A	0.9700
C28—H28C	0.9600	C70—H70B	0.9700
C29—C30	1.513 (8)	C71—C72	1.509 (7)
C29—H29A	0.9700	C71—H71A	0.9700
C29—H29B	0.9700	C71—H71B	0.9700
C30—C31	1.497 (8)	C72—C73	1.489 (8)
C30—H30A	0.9700	C72—H72A	0.9700
C30—H30B	0.9700	C72—H72B	0.9700
C31—C32	1.506 (8)	C73—C74	1.505 (8)
C31—H31A	0.9700	C73—H73A	0.9700
C31—H31B	0.9700	C73—H73B	0.9700
C32—C33	1.523 (9)	C74—H74A	0.9600
C32—H32A	0.9700	C74—H74B	0.9600
C32—H32B	0.9700	C74—H74C	0.9600
C33—C34	1.497 (9)	C75—C76	1.509 (7)
C33—H33A	0.9700	C75—H75A	0.9700
C33—H33B	0.9700	C75—H75B	0.9700
C34—H34A	0.9600	C76—C77	1.516 (7)
C34—H34B	0.9600	C76—H76A	0.9700
C34—H34C	0.9600	C76—H76B	0.9700
C35—C36	1.510 (8)	C77—C78	1.477 (8)
C35—H35A	0.9700	C77—H77A	0.9700
C35—H35B	0.9700	C77—H77B	0.9700
C36—C37	1.512 (8)	C78—C79	1.514 (9)
C36—H36A	0.9700	C78—H78A	0.9700
C36—H36B	0.9700	C78—H78B	0.9700
C37—C38	1.521 (8)	C79—C80	1.478 (10)
C37—H37A	0.9700	C79—H79A	0.9700
C37—H37B	0.9700	C79—H79B	0.9700
C38—C39	1.530 (8)	C80—H80A	0.9600
C38—H38A	0.9700	C80—H80B	0.9600
C38—H38B	0.9700	C80—H80C	0.9600
C39—C40	1.479 (9)
N2—Ni1—N4	91.1 (3)	C37—C38—H38B	107.2
C1—N1—C16^i	121.8 (9)	C39—C38—H38B	107.2
C1—N2—C8	108.2 (8)	H38A—C38—H38B	106.8
C1—N2—Ni1	126.5 (6)	C40—C39—C38	114.5 (13)
C8—N2—Ni1	125.2 (6)	C40—C39—H39A	108.6
C8—N3—C9	124.6 (9)	C38—C39—H39A	108.6
C16—N4—C9	105.0 (8)	C40—C39—H39B	108.6
C16—N4—Ni1	128.4 (6)	C38—C39—H39B	108.6
C9—N4—Ni1	126.6 (7)	H39A—C39—H39B	107.6
N1—C1—N2	128.3 (9)	C39—C40—H40A	109.5
N1—C1—C2	121.8 (10)	C39—C40—H40B	109.5
N2—C1—C2	109.8 (9)	H40A—C40—H40B	109.5
C3B—C2—C7	115.1 (12)	C39—C40—H40C	109.5
C3B—C2—C1	139.7 (14)	H40A—C40—H40C	109.5
C7—C2—C1	104.9 (9)	H40B—C40—H40C	109.5
C3B—C2—C3A	13.9 (12)	N6—Ni2—N6^ii	90.1 (4)
C7—C2—C3A	129.1 (12)	N6—Ni2—N8^ii	174.0 (2)
C1—C2—C3A	125.9 (11)	N6—Ni2—N8	90.1 (3)
C17—C3A—C4A	117.9 (19)	N6^ii—Ni2—N8	174.0 (2)
C17—C3A—C2	129.1 (17)	N8^ii—Ni2—N8	90.4 (4)
C4A—C3A—C2	112.9 (14)	C41^ii—N5—C41	125.1 (11)
C3A—C4A—C5A	118.7 (17)	C41—N6—C48	105.8 (6)
C3A—C4A—H4A	120.7	C41—N6—Ni2	127.3 (5)
C5A—C4A—H4A	120.7	C48—N6—Ni2	126.1 (5)
C6A—C5A—C4A	130.9 (19)	C49—N7—C48	119.3 (6)
C6A—C5A—H5A	114.5	C56—N8—C49	105.4 (6)
C4A—C5A—H5A	114.5	C56—N8—Ni2	127.2 (5)
C5A—C6A—C7	116.4 (16)	C49—N8—Ni2	127.0 (5)
C5A—C6A—C23	136 (2)	C56—N9—C56^ii	123.0 (9)
C7—C6A—C23	107.9 (15)	N5—C41—N6	123.5 (8)
C2—C3B—C4B	121.4 (17)	N5—C41—C42	125.3 (8)
C2—C3B—C17	115.2 (16)	N6—C41—C42	111.1 (7)
C4B—C3B—C17	123 (2)	C43—C42—C47	120.1 (8)
C5B—C4B—C3B	121.1 (18)	C43—C42—C41	132.1 (9)
C5B—C4B—H4B	119.5	C47—C42—C41	107.8 (8)
C3B—C4B—H4B	119.5	C44—C43—C42	115.7 (9)
C4B—C5B—C6B	120.7 (18)	C44—C43—C57	122.2 (9)
C4B—C5B—H5B	119.7	C42—C43—C57	122.0 (9)
C6B—C5B—H5B	119.7	C43—C44—C45	123.6 (10)
C23—C6B—C5B	110 (2)	C43—C44—H44	118.2
C23—C6B—C7	137 (2)	C45—C44—H44	118.2
C5B—C6B—C7	113.2 (15)	C46—C45—C44	121.9 (10)
C2—C7—C6B	128.3 (13)	C46—C45—H45	119.1
C2—C7—C8	108.9 (8)	C44—C45—H45	119.1
C6B—C7—C8	122.8 (14)	C45—C46—C47	114.4 (9)
C2—C7—C6A	111.9 (11)	C45—C46—C63	118.9 (9)
C6B—C7—C6A	16.5 (11)	C47—C46—C63	126.7 (8)
C8—C7—C6A	139.2 (12)	C46—C47—C42	124.3 (8)
N3—C8—N2	127.0 (9)	C46—C47—C48	131.7 (8)
N3—C8—C7	125.6 (9)	C42—C47—C48	104.0 (7)
N2—C8—C7	107.2 (9)	N7—C48—N6	127.7 (7)
N3—C9—N4	125.0 (9)	N7—C48—C47	121.3 (7)
N3—C9—C10	126.2 (9)	N6—C48—C47	111.0 (7)
N4—C9—C10	108.7 (9)	N7—C49—N8	127.7 (7)
C15—C10—C11	120.7 (10)	N7—C49—C50	121.4 (7)
C15—C10—C9	109.4 (9)	N8—C49—C50	110.9 (6)
C11—C10—C9	129.9 (9)	C55—C50—C51	121.9 (8)
C12—C11—C10	112.9 (10)	C55—C50—C49	105.0 (7)
C12—C11—C29	122.9 (10)	C51—C50—C49	133.0 (7)
C10—C11—C29	124.1 (10)	C52—C51—C50	115.0 (7)
C13—C12—C11	125.5 (11)	C52—C51—C69	122.7 (7)
C13—C12—H12	117.3	C50—C51—C69	122.4 (7)
C11—C12—H12	117.3	C51—C52—C53	123.1 (8)
C12—C13—C14	122.6 (11)	C51—C52—H52	118.4
C12—C13—H13	118.7	C53—C52—H52	118.4
C14—C13—H13	118.7	C52—C53—C54	122.8 (8)
C15—C14—C13	113.2 (10)	C52—C53—H53	118.6
C15—C14—C35	125.0 (10)	C54—C53—H53	118.6
C13—C14—C35	121.8 (9)	C55—C54—C53	114.6 (7)
C14—C15—C10	124.8 (10)	C55—C54—C75	122.2 (7)
C14—C15—C16	131.4 (10)	C53—C54—C75	123.2 (7)
C10—C15—C16	103.8 (9)	C50—C55—C54	122.4 (8)
N1^i—C16—N4	125.2 (9)	C50—C55—C56	105.8 (7)
N1^i—C16—C15	122.1 (10)	C54—C55—C56	131.8 (8)
N4—C16—C15	112.6 (9)	N8—C56—N9	124.1 (7)
C3A—C17—C18	120.3 (13)	N8—C56—C55	112.6 (7)
C3A—C17—C3B	0.2 (19)	N9—C56—C55	122.7 (7)
C18—C17—C3B	120.3 (10)	C58—C57—C43	118.4 (10)
C3A—C17—H17A	107.2	C58—C57—H57A	107.7
C18—C17—H17A	107.2	C43—C57—H57A	107.7
C3B—C17—H17A	107.1	C58—C57—H57B	107.7
C3A—C17—H17B	107.2	C43—C57—H57B	107.7
C18—C17—H17B	107.3	H57A—C57—H57B	107.1
C3B—C17—H17B	107.4	C57—C58—C59	115.0 (10)
H17A—C17—H17B	106.9	C57—C58—H58A	108.5
C19—C18—C17	113.7 (8)	C59—C58—H58A	108.5
C19—C18—H18A	108.8	C57—C58—H58B	108.5
C17—C18—H18A	108.8	C59—C58—H58B	108.5
C19—C18—H18B	108.8	H58A—C58—H58B	107.5
C17—C18—H18B	108.8	C60—C59—C58	118.4 (11)
H18A—C18—H18B	107.7	C60—C59—H59A	107.7
C20—C19—C18	113.6 (10)	C58—C59—H59A	107.7
C20—C19—H19A	108.8	C60—C59—H59B	107.7
C18—C19—H19A	108.8	C58—C59—H59B	107.7
C20—C19—H19B	108.8	H59A—C59—H59B	107.1
C18—C19—H19B	108.8	C59—C60—C61	108.6 (11)
H19A—C19—H19B	107.7	C59—C60—H60A	110.0
C19—C20—C21	111.7 (12)	C61—C60—H60A	110.0
C19—C20—H20A	109.3	C59—C60—H60B	110.0
C21—C20—H20A	109.3	C61—C60—H60B	110.0
C19—C20—H20B	109.3	H60A—C60—H60B	108.4
C21—C20—H20B	109.3	C62—C61—C60	102.6 (14)
H20A—C20—H20B	108.0	C62—C61—H61A	111.2
C20—C21—C22A	115 (2)	C60—C61—H61A	111.2
C20—C21—C22B	114.5 (17)	C62—C61—H61B	111.2
C22A—C21—C22B	77 (3)	C60—C61—H61B	111.2
C20—C21—H21A	108.5	H61A—C61—H61B	109.2
C22A—C21—H21A	108.5	C61—C62—H62A	109.5
C22B—C21—H21A	33.5	C61—C62—H62B	109.5
C20—C21—H21B	108.5	H62A—C62—H62B	109.5
C22A—C21—H21B	108.5	C61—C62—H62C	109.5
C22B—C21—H21B	129.1	H62A—C62—H62C	109.5
H21A—C21—H21B	107.5	H62B—C62—H62C	109.5
C21—C22A—H22A	109.5	C46—C63—C64	115.4 (8)
C21—C22A—H22B	109.5	C46—C63—H63A	108.4
H22A—C22A—H22B	109.5	C64—C63—H63A	108.4
C21—C22A—H22C	109.5	C46—C63—H63B	108.4
H22A—C22A—H22C	109.5	C64—C63—H63B	108.4
H22B—C22A—H22C	109.5	H63A—C63—H63B	107.5
C21—C22B—H22D	109.5	C65—C64—C63	115.0 (8)
C21—C22B—H22E	109.5	C65—C64—H64A	108.5
H22D—C22B—H22E	109.5	C63—C64—H64A	108.5
C21—C22B—H22F	109.5	C65—C64—H64B	108.5
H22D—C22B—H22F	109.5	C63—C64—H64B	108.5
H22E—C22B—H22F	109.5	H64A—C64—H64B	107.5
C6B—C23—C24	124.7 (14)	C64—C65—C66	110.1 (9)
C6B—C23—C6A	12.3 (14)	C64—C65—H65A	109.6
C24—C23—C6A	114.6 (11)	C66—C65—H65A	109.6
C6B—C23—H23A	108.4	C64—C65—H65B	109.6
C24—C23—H23A	108.6	C66—C65—H65B	109.6
C6A—C23—H23A	108.6	H65A—C65—H65B	108.2
C6B—C23—H23B	97.5	C67—C66—C65	118.2 (11)
C24—C23—H23B	108.6	C67—C66—H66A	107.8
C6A—C23—H23B	108.6	C65—C66—H66A	107.8
H23A—C23—H23B	107.6	C67—C66—H66B	107.8
C23—C24—C25	116.0 (9)	C65—C66—H66B	107.8
C23—C24—H24A	108.3	H66A—C66—H66B	107.1
C25—C24—H24A	108.3	C66—C67—C68	114.2 (12)
C23—C24—H24B	108.3	C66—C67—H67A	108.7
C25—C24—H24B	108.3	C68—C67—H67A	108.7
H24A—C24—H24B	107.4	C66—C67—H67B	108.7
C26—C25—C24	108.9 (12)	C68—C67—H67B	108.7
C26—C25—H25A	109.9	H67A—C67—H67B	107.6
C24—C25—H25A	109.9	C67—C68—H68A	109.5
C26—C25—H25B	109.9	C67—C68—H68B	109.5
C24—C25—H25B	109.9	H68A—C68—H68B	109.5
H25A—C25—H25B	108.3	C67—C68—H68C	109.5
C25—C26—C27	106.6 (15)	H68A—C68—H68C	109.5
C25—C26—H26A	110.4	H68B—C68—H68C	109.5
C27—C26—H26A	110.4	C51—C69—C70	116.5 (7)
C25—C26—H26B	110.4	C51—C69—H69A	108.2
C27—C26—H26B	110.4	C70—C69—H69A	108.2
H26A—C26—H26B	108.6	C51—C69—H69B	108.2
C26—C27—C28	98.3 (16)	C70—C69—H69B	108.2
C26—C27—H27A	112.1	H69A—C69—H69B	107.3
C28—C27—H27A	112.1	C71—C70—C69	113.5 (6)
C26—C27—H27B	112.1	C71—C70—H70A	108.9
C28—C27—H27B	112.1	C69—C70—H70A	108.9
H27A—C27—H27B	109.7	C71—C70—H70B	108.9
C27—C28—H28A	109.5	C69—C70—H70B	108.9
C27—C28—H28B	109.5	H70A—C70—H70B	107.7
H28A—C28—H28B	109.5	C70—C71—C72	115.2 (7)
C27—C28—H28C	109.5	C70—C71—H71A	108.5
H28A—C28—H28C	109.5	C72—C71—H71A	108.5
H28B—C28—H28C	109.5	C70—C71—H71B	108.5
C30—C29—C11	110.8 (8)	C72—C71—H71B	108.5
C30—C29—H29A	109.5	H71A—C71—H71B	107.5
C11—C29—H29A	109.5	C73—C72—C71	115.6 (7)
C30—C29—H29B	109.5	C73—C72—H72A	108.4
C11—C29—H29B	109.5	C71—C72—H72A	108.4
H29A—C29—H29B	108.1	C73—C72—H72B	108.4
C31—C30—C29	117.5 (9)	C71—C72—H72B	108.4
C31—C30—H30A	107.9	H72A—C72—H72B	107.4
C29—C30—H30A	107.9	C72—C73—C74	112.9 (8)
C31—C30—H30B	107.9	C72—C73—H73A	109.0
C29—C30—H30B	107.9	C74—C73—H73A	109.0
H30A—C30—H30B	107.2	C72—C73—H73B	109.0
C30—C31—C32	117.5 (10)	C74—C73—H73B	109.0
C30—C31—H31A	107.9	H73A—C73—H73B	107.8
C32—C31—H31A	107.9	C73—C74—H74A	109.5
C30—C31—H31B	107.9	C73—C74—H74B	109.5
C32—C31—H31B	107.9	H74A—C74—H74B	109.5
H31A—C31—H31B	107.2	C73—C74—H74C	109.5
C31—C32—C33	113.1 (10)	H74A—C74—H74C	109.5
C31—C32—H32A	109.0	H74B—C74—H74C	109.5
C33—C32—H32A	109.0	C54—C75—C76	117.7 (7)
C31—C32—H32B	109.0	C54—C75—H75A	107.9
C33—C32—H32B	109.0	C76—C75—H75A	107.9
H32A—C32—H32B	107.8	C54—C75—H75B	107.9
C34—C33—C32	118.7 (13)	C76—C75—H75B	107.9
C34—C33—H33A	107.6	H75A—C75—H75B	107.2
C32—C33—H33A	107.6	C75—C76—C77	111.7 (7)
C34—C33—H33B	107.6	C75—C76—H76A	109.3
C32—C33—H33B	107.6	C77—C76—H76A	109.3
H33A—C33—H33B	107.1	C75—C76—H76B	109.3
C33—C34—H34A	109.5	C77—C76—H76B	109.3
C33—C34—H34B	109.5	H76A—C76—H76B	107.9
H34A—C34—H34B	109.5	C78—C77—C76	113.5 (8)
C33—C34—H34C	109.5	C78—C77—H77A	108.9
H34A—C34—H34C	109.5	C76—C77—H77A	108.9
H34B—C34—H34C	109.5	C78—C77—H77B	108.9
C14—C35—C36	118.3 (9)	C76—C77—H77B	108.9
C14—C35—H35A	107.7	H77A—C77—H77B	107.7
C36—C35—H35A	107.7	C77—C78—C79	115.2 (10)
C14—C35—H35B	107.7	C77—C78—H78A	108.5
C36—C35—H35B	107.7	C79—C78—H78A	108.5
H35A—C35—H35B	107.1	C77—C78—H78B	108.5
C35—C36—C37	110.8 (10)	C79—C78—H78B	108.5
C35—C36—H36A	109.5	H78A—C78—H78B	107.5
C37—C36—H36A	109.5	C80—C79—C78	113.3 (14)
C35—C36—H36B	109.5	C80—C79—H79A	108.9
C37—C36—H36B	109.5	C78—C79—H79A	108.9
H36A—C36—H36B	108.1	C80—C79—H79B	108.9
C36—C37—C38	121.6 (12)	C78—C79—H79B	108.9
C36—C37—H37A	106.9	H79A—C79—H79B	107.7
C38—C37—H37A	106.9	C79—C80—H80A	109.5
C36—C37—H37B	106.9	C79—C80—H80B	109.5
C38—C37—H37B	106.9	H80A—C80—H80B	109.5
H37A—C37—H37B	106.7	C79—C80—H80C	109.5
C37—C38—C39	120.6 (13)	H80A—C80—H80C	109.5
C37—C38—H38A	107.2	H80B—C80—H80C	109.5
C39—C38—H38A	107.2
N4—Ni1—N2—C1	−176.4 (6)	C5A—C6A—C23—C6B	−179 (11)
N4^i—Ni1—N2—C1	3.6 (6)	C7—C6A—C23—C6B	−2 (8)
N2^i—Ni1—N2—C1	55 (14)	C5A—C6A—C23—C24	−31 (3)
N4—Ni1—N2—C8	6.8 (6)	C7—C6A—C23—C24	144.9 (12)
N4^i—Ni1—N2—C8	−173.2 (6)	C6B—C23—C24—C25	−49 (2)
N2^i—Ni1—N2—C8	−121 (14)	C6A—C23—C24—C25	−57.3 (16)
N4^i—Ni1—N4—C16	−99 (100)	C23—C24—C25—C26	−79.9 (17)
N2^i—Ni1—N4—C16	−5.0 (6)	C24—C25—C26—C27	−167.7 (15)
N2—Ni1—N4—C16	175.0 (6)	C25—C26—C27—C28	168 (2)
N4^i—Ni1—N4—C9	82 (100)	C12—C11—C29—C30	95.1 (11)
N2^i—Ni1—N4—C9	176.4 (6)	C10—C11—C29—C30	−82.7 (11)
N2—Ni1—N4—C9	−3.6 (6)	C11—C29—C30—C31	−56.4 (12)
C16^i—N1—C1—N2	4.5 (13)	C29—C30—C31—C32	−177.2 (10)
C16^i—N1—C1—C2	179.7 (7)	C30—C31—C32—C33	179.1 (12)
C8—N2—C1—N1	168.3 (8)	C31—C32—C33—C34	167.9 (13)
Ni1—N2—C1—N1	−8.9 (12)	C15—C14—C35—C36	−158.0 (10)
C8—N2—C1—C2	−7.4 (9)	C13—C14—C35—C36	18.9 (15)
Ni1—N2—C1—C2	175.4 (4)	C14—C35—C36—C37	175.4 (12)
N1—C1—C2—C3B	8 (2)	C35—C36—C37—C38	153.1 (17)
N2—C1—C2—C3B	−176 (2)	C36—C37—C38—C39	174.2 (17)
N1—C1—C2—C7	−165.3 (8)	C37—C38—C39—C40	−161 (2)
N2—C1—C2—C7	10.7 (9)	N6^ii—Ni2—N6—C41	−8.3 (4)
N1—C1—C2—C3A	10.6 (16)	N8^ii—Ni2—N6—C41	83 (2)
N2—C1—C2—C3A	−173.4 (12)	N8—Ni2—N6—C41	177.7 (5)
C3B—C2—C3A—C17	−179 (100)	N6^ii—Ni2—N6—C48	−177.0 (6)
C7—C2—C3A—C17	−176.3 (18)	N8^ii—Ni2—N6—C48	−85 (2)
C1—C2—C3A—C17	9 (3)	N8—Ni2—N6—C48	9.0 (5)
C3B—C2—C3A—C4A	−1 (7)	N6—Ni2—N8—C56	176.5 (5)
C7—C2—C3A—C4A	2 (3)	N6^ii—Ni2—N8—C56	85 (2)
C1—C2—C3A—C4A	−173.4 (13)	N8^ii—Ni2—N8—C56	−9.5 (4)
C17—C3A—C4A—C5A	−179.8 (18)	N6—Ni2—N8—C49	3.9 (5)
C2—C3A—C4A—C5A	2 (3)	N6^ii—Ni2—N8—C49	−88 (2)
C3A—C4A—C5A—C6A	−3 (3)	N8^ii—Ni2—N8—C49	177.9 (6)
C4A—C5A—C6A—C7	0 (3)	C41^ii—N5—C41—N6	−9.0 (5)
C4A—C5A—C6A—C23	176.0 (19)	C41^ii—N5—C41—C42	174.4 (8)
C7—C2—C3B—C4B	2 (3)	C48—N6—C41—N5	−171.7 (6)
C1—C2—C3B—C4B	−170.7 (14)	Ni2—N6—C41—N5	17.8 (9)
C3A—C2—C3B—C4B	179 (100)	C48—N6—C41—C42	5.3 (8)
C7—C2—C3B—C17	−177.0 (11)	Ni2—N6—C41—C42	−165.2 (5)
C1—C2—C3B—C17	10 (3)	N5—C41—C42—C43	−8.0 (13)
C3A—C2—C3B—C17	1 (7)	N6—C41—C42—C43	175.0 (8)
C2—C3B—C4B—C5B	2 (3)	N5—C41—C42—C47	173.5 (6)
C17—C3B—C4B—C5B	−179.0 (16)	N6—C41—C42—C47	−3.5 (8)
C3B—C4B—C5B—C6B	−4 (3)	C47—C42—C43—C44	−0.4 (12)
C4B—C5B—C6B—C23	177.6 (18)	C41—C42—C43—C44	−178.8 (8)
C4B—C5B—C6B—C7	1 (3)	C47—C42—C43—C57	−177.9 (8)
C3B—C2—C7—C6B	−5 (2)	C41—C42—C43—C57	3.8 (15)
C1—C2—C7—C6B	169.8 (15)	C42—C43—C44—C45	0.2 (14)
C3A—C2—C7—C6B	−6 (2)	C57—C43—C44—C45	177.6 (10)
C3B—C2—C7—C8	175.3 (15)	C43—C44—C45—C46	0.5 (16)
C1—C2—C7—C8	−9.7 (8)	C44—C45—C46—C47	−0.8 (13)
C3A—C2—C7—C8	174.6 (13)	C44—C45—C46—C63	178.4 (9)
C3B—C2—C7—C6A	−4 (2)	C45—C46—C47—C42	0.6 (11)
C1—C2—C7—C6A	171.5 (11)	C63—C46—C47—C42	−178.6 (7)
C3A—C2—C7—C6A	−4.2 (18)	C45—C46—C47—C48	178.7 (7)
C23—C6B—C7—C2	−172 (2)	C63—C46—C47—C48	−0.4 (13)
C5B—C6B—C7—C2	4 (3)	C43—C42—C47—C46	0.0 (11)
C23—C6B—C7—C8	8 (4)	C41—C42—C47—C46	178.7 (6)
C5B—C6B—C7—C8	−176.7 (13)	C43—C42—C47—C48	−178.6 (7)
C23—C6B—C7—C6A	−177 (9)	C41—C42—C47—C48	0.2 (8)
C5B—C6B—C7—C6A	−2 (5)	C49—N7—C48—N6	6.9 (10)
C5A—C6A—C7—C2	3 (2)	C49—N7—C48—C47	−174.9 (6)
C23—C6A—C7—C2	−173.8 (10)	C41—N6—C48—N7	173.2 (7)
C5A—C6A—C7—C6B	179 (8)	Ni2—N6—C48—N7	−16.2 (10)
C23—C6A—C7—C6B	2 (6)	C41—N6—C48—C47	−5.2 (7)
C5A—C6A—C7—C8	−174.9 (13)	Ni2—N6—C48—C47	165.5 (4)
C23—C6A—C7—C8	8 (2)	C46—C47—C48—N7	6.2 (11)
C9—N3—C8—N2	−0.2 (13)	C42—C47—C48—N7	−175.3 (6)
C9—N3—C8—C7	174.1 (7)	C46—C47—C48—N6	−175.3 (7)
C1—N2—C8—N3	176.4 (8)	C42—C47—C48—N6	3.2 (7)
Ni1—N2—C8—N3	−6.3 (11)	C48—N7—C49—N8	8.5 (10)
C1—N2—C8—C7	1.3 (8)	C48—N7—C49—C50	−175.2 (6)
Ni1—N2—C8—C7	178.5 (5)	C56—N8—C49—N7	172.7 (6)
C2—C7—C8—N3	−169.6 (8)	Ni2—N8—C49—N7	−13.4 (9)
C6B—C7—C8—N3	10.9 (17)	C56—N8—C49—C50	−3.9 (7)
C6A—C7—C8—N3	9 (2)	Ni2—N8—C49—C50	170.0 (4)
C2—C7—C8—N2	5.6 (9)	N7—C49—C50—C55	−175.9 (6)
C6B—C7—C8—N2	−173.9 (14)	N8—C49—C50—C55	1.0 (7)
C6A—C7—C8—N2	−176.0 (16)	N7—C49—C50—C51	1.0 (11)
C8—N3—C9—N4	4.0 (13)	N8—C49—C50—C51	177.9 (7)
C8—N3—C9—C10	−171.9 (8)	C55—C50—C51—C52	−3.1 (10)
C16—N4—C9—N3	−179.8 (7)	C49—C50—C51—C52	−179.6 (7)
Ni1—N4—C9—N3	−0.9 (11)	C55—C50—C51—C69	175.9 (6)
C16—N4—C9—C10	−3.3 (8)	C49—C50—C51—C69	−0.5 (12)
Ni1—N4—C9—C10	175.6 (5)	C50—C51—C52—C53	−0.3 (11)
N3—C9—C10—C15	175.3 (8)	C69—C51—C52—C53	−179.3 (7)
N4—C9—C10—C15	−1.2 (9)	C51—C52—C53—C54	1.8 (12)
N3—C9—C10—C11	−4.1 (14)	C52—C53—C54—C55	0.0 (11)
N4—C9—C10—C11	179.5 (8)	C52—C53—C54—C75	−178.2 (7)
C15—C10—C11—C12	−4.3 (12)	C51—C50—C55—C54	5.1 (10)
C9—C10—C11—C12	175.0 (8)	C49—C50—C55—C54	−177.6 (6)
C15—C10—C11—C29	173.7 (8)	C51—C50—C55—C56	−175.2 (6)
C9—C10—C11—C29	−7.0 (14)	C49—C50—C55—C56	2.2 (7)
C10—C11—C12—C13	0.2 (14)	C53—C54—C55—C50	−3.3 (10)
C29—C11—C12—C13	−177.8 (9)	C75—C54—C55—C50	174.8 (7)
C11—C12—C13—C14	2.2 (16)	C53—C54—C55—C56	177.0 (7)
C12—C13—C14—C15	−0.4 (14)	C75—C54—C55—C56	−4.8 (12)
C12—C13—C14—C35	−177.6 (9)	C49—N8—C56—N9	−166.0 (5)
C13—C14—C15—C10	−4.0 (13)	Ni2—N8—C56—N9	20.1 (9)
C35—C14—C15—C10	173.1 (8)	C49—N8—C56—C55	5.4 (7)
C13—C14—C15—C16	179.1 (8)	Ni2—N8—C56—C55	−168.5 (4)
C35—C14—C15—C16	−3.8 (15)	C56^ii—N9—C56—N8	−10.3 (5)
C11—C10—C15—C14	6.7 (13)	C56^ii—N9—C56—C55	179.1 (7)
C9—C10—C15—C14	−172.8 (8)	C50—C55—C56—N8	−4.9 (8)
C11—C10—C15—C16	−175.7 (7)	C54—C55—C56—N8	174.8 (7)
C9—C10—C15—C16	4.8 (9)	C50—C55—C56—N9	166.7 (5)
C9—N4—C16—N1^i	−170.9 (7)	C54—C55—C56—N9	−13.6 (12)
Ni1—N4—C16—N1^i	10.2 (11)	C44—C43—C57—C58	58.4 (16)
C9—N4—C16—C15	6.6 (8)	C42—C43—C57—C58	−124.3 (12)
Ni1—N4—C16—C15	−172.3 (5)	C43—C57—C58—C59	−173.6 (12)
C14—C15—C16—N1^i	−12.3 (14)	C57—C58—C59—C60	−163.3 (14)
C10—C15—C16—N1^i	170.3 (7)	C58—C59—C60—C61	172.1 (15)
C14—C15—C16—N4	170.1 (8)	C59—C60—C61—C62	−174.2 (18)
C10—C15—C16—N4	−7.3 (9)	C45—C46—C63—C64	−98.3 (10)
C4A—C3A—C17—C18	−2 (3)	C47—C46—C63—C64	80.8 (10)
C2—C3A—C17—C18	176.1 (15)	C46—C63—C64—C65	62.7 (12)
C4A—C3A—C17—C3B	−97 (100)	C63—C64—C65—C66	169.6 (10)
C2—C3A—C17—C3B	81 (100)	C64—C65—C66—C67	−172.9 (15)
C2—C3B—C17—C3A	−99 (100)	C65—C66—C67—C68	172.5 (15)
C4B—C3B—C17—C3A	82 (100)	C52—C51—C69—C70	1.2 (10)
C2—C3B—C17—C18	176.3 (15)	C50—C51—C69—C70	−177.7 (6)
C4B—C3B—C17—C18	−2 (3)	C51—C69—C70—C71	−178.0 (6)
C3A—C17—C18—C19	−175.1 (16)	C69—C70—C71—C72	177.1 (7)
C3B—C17—C18—C19	−174.9 (12)	C70—C71—C72—C73	−174.4 (7)
C17—C18—C19—C20	−173.5 (10)	C71—C72—C73—C74	179.6 (8)
C18—C19—C20—C21	177.1 (13)	C55—C54—C75—C76	−174.8 (7)
C19—C20—C21—C22A	−65 (3)	C53—C54—C75—C76	3.2 (12)
C19—C20—C21—C22B	−151 (2)	C54—C75—C76—C77	172.3 (7)
C5B—C6B—C23—C24	−36 (2)	C75—C76—C77—C78	178.2 (8)
C7—C6B—C23—C24	140 (2)	C76—C77—C78—C79	170.6 (11)
C5B—C6B—C23—C6A	1 (7)	C77—C78—C79—C80	64 (2)
C7—C6B—C23—C6A	177 (11)

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

(man328)

Crystal data

C80H112N8Ni	F(000) = 5408
Mr = 1244.49	Dx = 1.120 Mg m^−3
Monoclinic, C2/c	? radiation, λ = 0.6874 Å
a = 27.037 (7) Å	Cell parameters from 2104 reflections
b = 33.449 (8) Å	θ = 1.6–18.6°
c = 19.177 (4) Å	µ = 0.31 mm^−1
β = 121.650 (1)°	T = 328 K
V = 14764 (6) Å^3	Needle, green
Z = 8	0.9 × 0.06 × 0.01 mm

Data collection

Radiation source: Daresbury SRS Station 9.8	2132 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.127
ω scans	θmax = 18.4°, θmin = 1.7°
Absorption correction: multi-scan SADABS	h = −24→24
Tmin = 0.49, Tmax = 0.93	k = −30→18
15272 measured reflections	l = −17→17
5888 independent reflections

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)] = 0.174	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.449	H atoms treated by a mixture of independent and constrained refinement
S = 1.18	w = 1/[σ^2(Fo^2) + (0.20P)^2] where P = (Fo^2 + 2Fc^2)/3
5888 reflections	(Δ/σ)max = 0.006
773 parameters	Δρmax = 1.20 e Å^−3
765 restraints	Δρmin = −1.06 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	Occ. (<1)
Ni1	0.2500	0.2500	0.5000	0.1132 (17)
N1	0.1421 (8)	0.2956 (6)	0.5062 (9)	0.117 (6)
N3	0.1788 (9)	0.1637 (6)	0.4575 (12)	0.124 (6)
N4	0.2628 (8)	0.1994 (6)	0.4819 (10)	0.123 (5)
N2A	0.1810 (14)	0.2315 (7)	0.477 (3)	0.087 (15)*	0.50
C1A	0.1491 (18)	0.2584 (10)	0.485 (3)	0.10 (2)*	0.50
C2A	0.0945 (19)	0.2377 (8)	0.468 (5)	0.114 (9)*	0.50
C3A	0.0420 (18)	0.2421 (9)	0.466 (5)	0.121 (9)*	0.50
N2B	0.1694 (16)	0.2338 (7)	0.491 (3)	0.091 (15)*	0.50
C1B	0.1338 (15)	0.2595 (9)	0.493 (3)	0.065 (15)*	0.50
C2B	0.0792 (19)	0.2351 (8)	0.468 (5)	0.114 (9)*	0.50
C3B	0.0266 (19)	0.2512 (8)	0.459 (4)	0.121 (9)*	0.50
C4	−0.0014 (10)	0.2151 (8)	0.4547 (14)	0.148 (8)
H4	−0.0362	0.2236	0.4487	0.177*
C5	0.0104 (11)	0.1757 (8)	0.4526 (16)	0.161 (9)
H5	−0.0168	0.1564	0.4449	0.193*
C6	0.0645 (11)	0.1639 (8)	0.4624 (13)	0.148 (8)
C7	0.1010 (9)	0.1973 (6)	0.4655 (10)	0.112 (6)
C8	0.1600 (10)	0.1946 (7)	0.4735 (11)	0.096 (6)
C9	0.2273 (11)	0.1645 (7)	0.4615 (13)	0.112 (6)
C10	0.2529 (11)	0.1293 (8)	0.4436 (15)	0.136 (7)
C11	0.2310 (12)	0.0913 (8)	0.4210 (15)	0.143 (8)
C12	0.2590 (14)	0.0673 (9)	0.3969 (19)	0.181 (11)
H12	0.2447	0.0419	0.3768	0.217*
C13	0.3115 (15)	0.0813 (10)	0.403 (2)	0.195 (11)
H13	0.3336	0.0634	0.3928	0.233*
C14	0.3302 (14)	0.1206 (10)	0.422 (2)	0.180 (10)
C15	0.3005 (13)	0.1424 (9)	0.4425 (18)	0.154 (9)
C16	0.3079 (13)	0.1836 (8)	0.4730 (13)	0.117 (6)
C17A	0.018 (2)	0.2819 (12)	0.462 (4)	0.134 (15)*	0.50
H17A	0.0205	0.2961	0.4204	0.161*	0.50
H17B	0.0454	0.2947	0.5138	0.161*	0.50
C18A	−0.042 (2)	0.2923 (12)	0.447 (5)	0.190 (19)*	0.50
H18A	−0.0711	0.2794	0.3975	0.228*	0.50
H18B	−0.0446	0.2819	0.4922	0.228*	0.50
C19A	−0.053 (2)	0.3366 (12)	0.440 (5)	0.215 (18)*	0.50
H19A	−0.0256	0.3486	0.4926	0.258*	0.50
H19B	−0.0447	0.3471	0.4005	0.258*	0.50
C17B	0.025 (2)	0.2957 (9)	0.456 (5)	0.17 (2)*	0.50
H17C	0.0319	0.3060	0.4147	0.208*	0.50
H17D	0.0528	0.3072	0.5087	0.208*	0.50
C18B	−0.037 (2)	0.3038 (13)	0.434 (5)	0.184 (18)*	0.50
H18C	−0.0624	0.2881	0.3853	0.220*	0.50
H18D	−0.0408	0.2942	0.4779	0.220*	0.50
C19B	−0.056 (2)	0.3464 (13)	0.417 (6)	0.24 (2)*	0.50
H19C	−0.0624	0.3544	0.3641	0.285*	0.50
H19D	−0.0262	0.3635	0.4585	0.285*	0.50
C20	−0.1119 (14)	0.3511 (9)	0.417 (3)	0.316 (15)
H20A	−0.1383	0.3392	0.3636	0.379*
H20B	−0.1204	0.3384	0.4547	0.379*
C21	−0.131 (2)	0.3928 (11)	0.410 (3)	0.40 (2)
H21A	−0.1182	0.4018	0.4650	0.477*
H21B	−0.1736	0.3921	0.3808	0.477*
C22	−0.116 (3)	0.4249 (13)	0.371 (4)	0.49 (3)
H22A	−0.1355	0.4492	0.3688	0.736*
H22B	−0.1277	0.4170	0.3160	0.736*
H22C	−0.0747	0.4291	0.4020	0.736*
C23	0.0783 (12)	0.1211 (8)	0.4621 (18)	0.217 (11)
H23A	0.0441	0.1081	0.4180	0.260*
H23B	0.1087	0.1192	0.4497	0.260*
C24	0.0972 (19)	0.0988 (9)	0.5382 (18)	0.298 (16)
H24A	0.0640	0.0829	0.5282	0.357*
H24B	0.1264	0.0800	0.5437	0.357*
C25	0.120 (2)	0.1167 (9)	0.6184 (18)	0.314 (16)
H25A	0.0900	0.1308	0.6208	0.377*
H25B	0.1509	0.1356	0.6294	0.377*
C26	0.145 (2)	0.0832 (10)	0.6817 (19)	0.332 (17)
H26A	0.1142	0.0637	0.6659	0.398*
H26B	0.1755	0.0702	0.6784	0.398*
C27	0.168 (3)	0.0938 (11)	0.767 (2)	0.39 (2)
H27A	0.1383	0.1086	0.7707	0.463*
H27B	0.2007	0.1116	0.7851	0.463*
C28	0.187 (3)	0.0593 (13)	0.827 (2)	0.45 (3)
H28A	0.2042	0.0695	0.8818	0.670*
H28B	0.2158	0.0438	0.8235	0.670*
H28C	0.1546	0.0428	0.8139	0.670*
C29A	0.1815 (18)	0.073 (2)	0.424 (5)	0.197 (19)*	0.50
H29A	0.1633	0.0529	0.3814	0.236*	0.50
H29B	0.1527	0.0938	0.4116	0.236*	0.50
C30A	0.200 (3)	0.0546 (16)	0.506 (4)	0.261 (18)*	0.50
H30A	0.2221	0.0742	0.5486	0.313*	0.50
H30B	0.1658	0.0479	0.5074	0.313*	0.50
C29B	0.1812 (18)	0.0759 (19)	0.427 (5)	0.196 (19)*	0.50
H29C	0.1452	0.0813	0.3757	0.235*	0.50
H29D	0.1800	0.0904	0.4699	0.235*	0.50
C30B	0.185 (2)	0.0318 (16)	0.445 (3)	0.257 (18)*	0.50
H30C	0.1503	0.0240	0.4441	0.308*	0.50
H30D	0.1849	0.0177	0.4004	0.308*	0.50
C31	0.2368 (19)	0.0175 (11)	0.524 (3)	0.304 (14)
C32A	0.249 (4)	0.025 (2)	0.609 (3)	0.36 (2)*	0.50
H32A	0.2133	0.0259	0.6084	0.434*	0.50
H32B	0.2682	0.0511	0.6278	0.434*	0.50
C32B	0.231 (2)	0.007 (3)	0.595 (3)	0.37 (2)*	0.50
H32C	0.2024	−0.0142	0.5788	0.439*	0.50
H32D	0.2182	0.0299	0.6114	0.439*	0.50
C33	0.289 (2)	−0.0074 (14)	0.666 (3)	0.409 (17)
H33A	0.2734	−0.0332	0.6404	0.491*
H33B	0.3270	−0.0045	0.6739	0.491*
C34	0.293 (2)	−0.0060 (13)	0.747 (2)	0.41 (2)
H34A	0.2729	0.0171	0.7494	0.612*
H34B	0.3335	−0.0043	0.7902	0.612*
H34C	0.2765	−0.0297	0.7543	0.612*
C35	0.3801 (15)	0.1331 (9)	0.414 (2)	0.256 (14)
H35A	0.3840	0.1619	0.4188	0.307*
H35B	0.4156	0.1215	0.4583	0.307*
C36	0.3744 (18)	0.1211 (11)	0.334 (2)	0.315 (15)
H36A	0.3942	0.0956	0.3447	0.378*
H36B	0.3334	0.1157	0.2967	0.378*
C37	0.393 (2)	0.1451 (12)	0.288 (3)	0.391 (18)
H37A	0.4314	0.1561	0.3266	0.469*
H37B	0.3666	0.1673	0.2630	0.469*
C38	0.396 (2)	0.1224 (16)	0.223 (3)	0.44 (2)
H38A	0.4046	0.0948	0.2412	0.525*
H38B	0.4304	0.1322	0.2237	0.525*
C39	0.348 (3)	0.121 (3)	0.134 (3)	0.58 (4)
Ni2	0.0000	0.79027 (11)	0.7500	0.0902 (14)
N5	0.0000	0.8884 (6)	0.7500	0.099 (6)
N7	0.1263 (6)	0.7897 (5)	0.7601 (9)	0.086 (4)
N8	0.0544 (6)	0.7499 (4)	0.7631 (7)	0.078 (4)
N9	0.0000	0.6938 (6)	0.7500	0.081 (6)
N6	0.0489 (7)	0.8297 (4)	0.7493 (9)	0.091 (4)
C41	0.0381 (9)	0.8680 (6)	0.7424 (13)	0.105 (6)
C42	0.0776 (8)	0.8894 (6)	0.7204 (12)	0.106 (5)
C43	0.0839 (10)	0.9294 (6)	0.7056 (16)	0.149 (8)
C44	0.1264 (13)	0.9381 (9)	0.685 (2)	0.186 (11)
H44	0.1295	0.9632	0.6669	0.223*
C45	0.1623 (12)	0.9070 (9)	0.6932 (16)	0.154 (8)
H45	0.1931	0.9139	0.6868	0.185*
C46	0.1598 (10)	0.8683 (8)	0.7090 (15)	0.138 (8)
C47	0.1152 (9)	0.8591 (7)	0.7240 (12)	0.110 (6)
C48	0.0984 (9)	0.8239 (7)	0.7441 (12)	0.096 (5)
C49	0.1089 (8)	0.7574 (6)	0.7701 (11)	0.081 (5)
C50	0.1366 (8)	0.7200 (6)	0.7933 (11)	0.091 (5)
C51	0.1943 (8)	0.7086 (6)	0.8073 (11)	0.103 (6)
C52	0.2062 (9)	0.6687 (7)	0.8305 (13)	0.121 (7)
H52	0.2428	0.6604	0.8431	0.145*
C53	0.1747 (10)	0.6402 (7)	0.8382 (13)	0.120 (7)
H53	0.1892	0.6144	0.8546	0.144*
C54	0.1167 (8)	0.6511 (6)	0.8196 (12)	0.108 (6)
C55	0.1035 (9)	0.6898 (6)	0.7971 (12)	0.101 (6)
C56	0.0492 (7)	0.7109 (6)	0.7725 (10)	0.084 (5)
C57	0.0431 (11)	0.9627 (6)	0.6961 (16)	0.183 (9)
H57A	0.0655	0.9823	0.7384	0.220*
H57B	0.0148	0.9516	0.7073	0.220*
C58	0.0100 (13)	0.9846 (8)	0.6153 (15)	0.237 (13)
H58A	−0.0168	0.9664	0.5728	0.285*
H58B	0.0370	0.9945	0.6004	0.285*
C59	−0.0232 (14)	1.0192 (8)	0.6219 (17)	0.241 (12)
H59A	−0.0509	1.0085	0.6347	0.289*
H59B	0.0041	1.0356	0.6681	0.289*
C60	−0.0557 (16)	1.0461 (9)	0.5484 (17)	0.303 (16)
H60A	−0.0831	1.0303	0.5013	0.363*
H60B	−0.0285	1.0583	0.5362	0.363*
C61	−0.0880 (15)	1.0785 (10)	0.563 (3)	0.345 (19)
H61A	−0.1087	1.0664	0.5866	0.414*
H61B	−0.1165	1.0902	0.5110	0.414*
C62	−0.049 (2)	1.1112 (13)	0.620 (3)	0.45 (3)
H62A	−0.0727	1.1333	0.6176	0.673*
H62B	−0.0235	1.1201	0.6024	0.673*
H62C	−0.0269	1.1012	0.6746	0.673*
C63	0.2010 (13)	0.8380 (9)	0.714 (2)	0.243 (11)
H63A	0.1884	0.8120	0.7215	0.292*
H63B	0.2387	0.8434	0.7627	0.292*
C64A	0.208 (3)	0.836 (2)	0.642 (3)	0.31 (2)*	0.40
H64A	0.2410	0.8190	0.6561	0.368*	0.40
H64B	0.2169	0.8626	0.6317	0.368*	0.40
C64B	0.171 (3)	0.8075 (13)	0.646 (3)	0.302 (19)*	0.60
H64C	0.1955	0.7841	0.6612	0.362*	0.60
H64D	0.1351	0.7994	0.6426	0.362*	0.60
C65	0.1566 (18)	0.8205 (12)	0.565 (2)	0.353 (16)
H65A	0.1369	0.8432	0.5293	0.424*
H65B	0.1299	0.8087	0.5783	0.424*
C66	0.167 (2)	0.7903 (13)	0.516 (3)	0.43 (2)
H66A	0.1609	0.7638	0.5301	0.520*
H66B	0.2077	0.7920	0.5318	0.520*
C67	0.129 (4)	0.796 (2)	0.424 (3)	0.61 (4)*
C69A	0.231 (2)	0.7373 (9)	0.794 (6)	0.088 (12)*	0.60
H69A	0.2462	0.7573	0.8373	0.105*	0.60
H69B	0.2070	0.7508	0.7424	0.105*	0.60
C70A	0.2814 (16)	0.7166 (11)	0.795 (3)	0.137 (14)*	0.60
H70A	0.3020	0.7000	0.8433	0.164*	0.60
H70B	0.2663	0.6995	0.7472	0.164*	0.60
C71A	0.323 (3)	0.7466 (12)	0.794 (7)	0.200 (14)*	0.60
H71A	0.3356	0.7654	0.8391	0.240*	0.60
H71B	0.3037	0.7615	0.7433	0.240*	0.60
C69B	0.230 (4)	0.7401 (17)	0.798 (11)	0.12 (2)*	0.40
H69C	0.2377	0.7621	0.8356	0.147*	0.40
H69D	0.2098	0.7505	0.7429	0.147*	0.40
C70B	0.288 (3)	0.7219 (18)	0.818 (6)	0.155 (18)*	0.40
H70C	0.3121	0.7186	0.8766	0.186*	0.40
H70D	0.2800	0.6955	0.7932	0.186*	0.40
C71B	0.321 (4)	0.746 (2)	0.789 (11)	0.206 (17)*	0.40
H71C	0.3318	0.7711	0.8168	0.247*	0.40
H71D	0.2958	0.7508	0.7306	0.247*	0.40
C72	0.3757 (11)	0.7244 (8)	0.803 (2)	0.252 (11)
H72A	0.3951	0.7102	0.8553	0.303*
H72B	0.3623	0.7048	0.7600	0.303*
C73	0.4186 (13)	0.7520 (10)	0.800 (3)	0.316 (15)
H73A	0.4295	0.7734	0.8401	0.380*
H73B	0.4013	0.7639	0.7463	0.380*
C74	0.4726 (16)	0.7275 (15)	0.820 (3)	0.41 (2)
H74A	0.5003	0.7446	0.8179	0.622*
H74B	0.4615	0.7064	0.7805	0.622*
H74C	0.4897	0.7162	0.8738	0.622*
C75A	0.0844 (13)	0.6245 (6)	0.847 (2)	0.089 (10)*	0.60
H75A	0.0430	0.6286	0.8105	0.107*	0.60
H75B	0.0947	0.6323	0.9015	0.107*	0.60
C76A	0.0981 (16)	0.5804 (7)	0.847 (2)	0.136 (12)*	0.60
H76A	0.1394	0.5757	0.8834	0.163*	0.60
H76B	0.0871	0.5719	0.7922	0.163*	0.60
C75B	0.084 (2)	0.6140 (11)	0.808 (3)	0.102 (15)*	0.40
H75C	0.0843	0.5981	0.7661	0.123*	0.40
H75D	0.0435	0.6211	0.7875	0.123*	0.40
C76B	0.1057 (19)	0.5887 (13)	0.884 (3)	0.165 (16)*	0.40
H76C	0.1417	0.5759	0.8961	0.198*	0.40
H76D	0.1144	0.6059	0.9294	0.198*	0.40
C77	0.0637 (12)	0.5570 (7)	0.8758 (19)	0.220 (11)
H77A	0.0659	0.5713	0.9213	0.264*
H77B	0.0232	0.5567	0.8317	0.264*
C78	0.0823 (16)	0.5151 (7)	0.902 (3)	0.300 (15)
H78A	0.1209	0.5148	0.9508	0.360*
H78B	0.0836	0.5007	0.8590	0.360*
C79	0.038 (2)	0.4946 (10)	0.920 (3)	0.38 (2)
H79A	0.0462	0.5032	0.9731	0.458*
H79B	−0.0008	0.5030	0.8791	0.458*
C80	0.042 (3)	0.4506 (10)	0.919 (4)	0.49 (3)
H80A	0.0095	0.4390	0.9186	0.740*
H80B	0.0774	0.4418	0.9668	0.740*
H80C	0.0417	0.4423	0.8707	0.740*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.081 (3)	0.163 (4)	0.059 (3)	−0.039 (3)	0.012 (2)	−0.004 (3)
N1	0.082 (14)	0.179 (19)	0.064 (12)	−0.038 (13)	0.019 (11)	0.000 (11)
N3	0.071 (14)	0.156 (16)	0.094 (14)	−0.057 (12)	0.009 (13)	−0.037 (13)
N4	0.066 (13)	0.166 (10)	0.086 (13)	−0.058 (9)	0.005 (11)	−0.030 (12)
C4	0.060 (16)	0.23 (2)	0.084 (16)	−0.071 (17)	−0.010 (13)	0.00 (2)
C5	0.063 (15)	0.23 (2)	0.110 (19)	−0.074 (17)	−0.012 (16)	0.00 (2)
C6	0.075 (15)	0.212 (15)	0.084 (15)	−0.085 (13)	−0.009 (14)	−0.041 (15)
C7	0.067 (13)	0.169 (16)	0.052 (12)	−0.042 (11)	−0.001 (12)	−0.013 (13)
C8	0.069 (12)	0.156 (18)	0.018 (11)	−0.030 (10)	−0.008 (11)	0.008 (14)
C9	0.077 (15)	0.137 (10)	0.071 (15)	−0.019 (11)	0.004 (14)	0.017 (13)
C10	0.080 (18)	0.152 (13)	0.106 (18)	−0.017 (12)	0.001 (16)	−0.006 (17)
C11	0.15 (2)	0.159 (14)	0.102 (19)	−0.035 (16)	0.056 (19)	−0.025 (18)
C12	0.13 (3)	0.21 (2)	0.15 (3)	−0.012 (19)	0.04 (2)	−0.05 (2)
C13	0.15 (3)	0.21 (2)	0.21 (3)	0.01 (2)	0.08 (3)	−0.03 (3)
C14	0.13 (3)	0.20 (2)	0.17 (3)	0.007 (19)	0.05 (2)	−0.02 (2)
C15	0.10 (2)	0.183 (18)	0.14 (2)	−0.029 (16)	0.03 (2)	−0.03 (2)
C16	0.122 (19)	0.162 (13)	0.053 (15)	−0.032 (11)	0.038 (17)	0.012 (14)
C20	0.28 (3)	0.35 (2)	0.32 (2)	0.15 (2)	0.16 (2)	0.09 (2)
C21	0.38 (4)	0.29 (3)	0.38 (4)	0.09 (3)	0.11 (3)	0.09 (3)
C22	0.48 (6)	0.39 (4)	0.44 (6)	0.01 (5)	0.13 (4)	0.11 (4)
C23	0.11 (2)	0.189 (15)	0.28 (3)	−0.071 (16)	0.06 (2)	0.03 (2)
C24	0.26 (3)	0.24 (2)	0.28 (2)	−0.02 (2)	0.07 (3)	0.036 (18)
C25	0.28 (3)	0.27 (3)	0.28 (3)	−0.01 (3)	0.06 (3)	0.020 (19)
C26	0.30 (3)	0.30 (3)	0.29 (3)	−0.05 (3)	0.09 (3)	0.05 (2)
C27	0.39 (4)	0.37 (4)	0.30 (3)	−0.01 (3)	0.11 (4)	0.06 (3)
C28	0.45 (6)	0.43 (5)	0.32 (3)	0.04 (5)	0.11 (4)	0.12 (3)
C31	0.32 (2)	0.32 (2)	0.326 (19)	0.102 (18)	0.205 (18)	0.115 (17)
C33	0.41 (3)	0.47 (3)	0.44 (2)	0.23 (2)	0.28 (2)	0.29 (2)
C34	0.38 (5)	0.49 (5)	0.39 (4)	−0.04 (4)	0.23 (4)	0.17 (4)
C35	0.18 (3)	0.25 (2)	0.36 (3)	−0.04 (2)	0.16 (3)	−0.12 (3)
C36	0.25 (3)	0.38 (3)	0.39 (4)	0.02 (2)	0.22 (3)	−0.07 (3)
C37	0.34 (4)	0.49 (4)	0.44 (4)	0.00 (3)	0.27 (3)	−0.05 (3)
C38	0.43 (4)	0.59 (4)	0.37 (4)	0.00 (4)	0.26 (3)	−0.04 (4)
C39	0.57 (7)	0.65 (6)	0.41 (4)	0.03 (6)	0.17 (4)	−0.06 (5)
Ni2	0.024 (2)	0.137 (3)	0.065 (2)	0.000	−0.0070 (18)	0.000
N5	0.046 (17)	0.096 (14)	0.098 (17)	0.000	−0.003 (14)	0.000
N7	0.019 (9)	0.110 (9)	0.073 (10)	−0.020 (7)	−0.013 (8)	−0.022 (11)
N8	0.034 (8)	0.107 (7)	0.051 (9)	−0.002 (6)	−0.006 (7)	0.005 (9)
N9	0.052 (11)	0.104 (13)	0.067 (15)	0.000	0.018 (14)	0.000
N6	0.056 (11)	0.102 (7)	0.080 (11)	−0.003 (7)	0.012 (9)	−0.004 (10)
C41	0.065 (17)	0.117 (9)	0.098 (16)	0.006 (11)	0.019 (14)	0.006 (16)
C42	0.055 (14)	0.121 (9)	0.083 (15)	−0.020 (9)	−0.004 (11)	0.000 (13)
C43	0.13 (2)	0.126 (11)	0.17 (2)	−0.038 (11)	0.061 (18)	−0.018 (15)
C44	0.09 (2)	0.20 (2)	0.22 (3)	−0.030 (15)	0.05 (2)	0.06 (2)
C45	0.08 (2)	0.198 (19)	0.15 (2)	−0.060 (15)	0.033 (19)	0.00 (2)
C46	0.045 (15)	0.181 (17)	0.14 (2)	−0.057 (13)	0.018 (14)	−0.022 (18)
C47	0.044 (14)	0.146 (11)	0.093 (16)	−0.011 (10)	0.002 (12)	0.019 (14)
C48	0.056 (14)	0.116 (10)	0.086 (15)	−0.008 (10)	0.016 (13)	−0.007 (13)
C49	0.029 (10)	0.104 (9)	0.071 (13)	−0.021 (8)	0.000 (10)	−0.027 (12)
C50	0.052 (11)	0.127 (11)	0.061 (12)	0.009 (8)	0.007 (12)	0.009 (12)
C51	0.055 (11)	0.162 (15)	0.061 (13)	0.015 (11)	0.008 (11)	0.010 (14)
C52	0.041 (14)	0.165 (17)	0.098 (17)	0.020 (11)	−0.004 (13)	0.001 (17)
C53	0.078 (16)	0.136 (15)	0.112 (17)	0.019 (11)	0.027 (16)	−0.010 (15)
C54	0.054 (12)	0.120 (11)	0.097 (15)	0.011 (10)	0.002 (13)	0.013 (13)
C55	0.037 (10)	0.106 (10)	0.091 (15)	−0.005 (8)	−0.013 (12)	−0.003 (13)
C56	0.034 (9)	0.106 (8)	0.051 (11)	−0.009 (7)	−0.020 (10)	0.012 (12)
C57	0.20 (3)	0.124 (14)	0.23 (2)	−0.011 (12)	0.12 (2)	−0.011 (15)
C58	0.18 (3)	0.22 (2)	0.26 (3)	0.026 (15)	0.09 (2)	0.039 (17)
C59	0.18 (3)	0.25 (2)	0.27 (3)	0.042 (16)	0.11 (2)	0.055 (18)
C60	0.22 (3)	0.29 (3)	0.32 (3)	0.07 (2)	0.09 (2)	0.09 (2)
C61	0.26 (4)	0.27 (3)	0.36 (4)	0.08 (2)	0.07 (3)	0.04 (3)
C62	0.32 (5)	0.38 (5)	0.47 (6)	0.02 (4)	0.08 (4)	−0.05 (3)
C63	0.16 (2)	0.243 (19)	0.40 (2)	−0.003 (15)	0.19 (2)	0.02 (2)
C65	0.36 (3)	0.39 (3)	0.35 (2)	0.22 (2)	0.22 (2)	0.15 (2)
C66	0.42 (4)	0.48 (4)	0.42 (4)	0.20 (3)	0.23 (3)	0.06 (3)
C72	0.213 (19)	0.34 (2)	0.29 (2)	0.152 (17)	0.187 (17)	0.115 (18)
C73	0.23 (3)	0.44 (4)	0.34 (3)	0.09 (2)	0.20 (3)	0.09 (3)
C74	0.22 (3)	0.65 (6)	0.45 (5)	0.13 (3)	0.23 (4)	0.08 (4)
C77	0.21 (2)	0.213 (18)	0.24 (2)	0.058 (17)	0.113 (17)	0.109 (17)
C78	0.28 (3)	0.22 (2)	0.36 (3)	0.06 (2)	0.14 (2)	0.11 (2)
C79	0.38 (4)	0.28 (3)	0.42 (4)	−0.03 (3)	0.16 (3)	0.15 (3)
C80	0.45 (6)	0.28 (3)	0.58 (6)	−0.05 (4)	0.16 (5)	0.13 (4)

Geometric parameters (Å, º)

Ni1—N2A	1.79 (3)	C38—C39	1.51 (2)
Ni1—N4	1.80 (2)	C38—H38A	0.9700
Ni1—N2B	2.17 (4)	C38—H38B	0.9700
N1—C1B	1.23 (3)	Ni2—N6	1.873 (15)
N1—C1A	1.35 (3)	Ni2—N8	1.914 (14)
N1—C16^i	1.38 (3)	N5—C41	1.31 (2)
N3—C8	1.26 (2)	N7—C49	1.234 (19)
N3—C9	1.27 (3)	N7—C48	1.32 (2)
N4—C16	1.42 (3)	N8—C56	1.331 (18)
N4—C9	1.43 (3)	N8—C49	1.43 (2)
N2A—C1A	1.31 (2)	N9—C56	1.295 (18)
N2A—C8	1.345 (19)	N9—C56^ii	1.295 (18)
C1A—C2A	1.50 (2)	N6—C41	1.306 (19)
C2A—C7	1.368 (19)	N6—C48	1.41 (2)
C2A—C3A	1.41 (2)	C41—C42	1.52 (2)
C3A—C4	1.404 (19)	C42—C43	1.40 (2)
C3A—C17A	1.47 (2)	C42—C47	1.41 (2)
N2B—C1B	1.30 (2)	C43—C44	1.43 (3)
N2B—C8	1.345 (19)	C43—C57	1.508 (5)
C1B—C2B	1.53 (3)	C44—C45	1.37 (3)
C2B—C7	1.407 (19)	C44—H44	0.9300
C2B—C3B	1.44 (2)	C45—C46	1.34 (3)
C3B—C4	1.405 (19)	C45—H45	0.9300
C3B—C17B	1.49 (2)	C46—C47	1.41 (3)
C4—C5	1.362 (18)	C46—C63	1.469 (18)
C4—H4	0.9300	C47—C48	1.39 (2)
C5—C6	1.43 (3)	C49—C50	1.41 (2)
C5—H5	0.9300	C50—C55	1.38 (2)
C6—C7	1.47 (3)	C50—C51	1.49 (2)
C6—C23	1.478 (18)	C51—C52	1.39 (2)
C7—C8	1.52 (3)	C51—C69A	1.487 (19)
C9—C10	1.49 (3)	C51—C69B	1.51 (2)
C10—C15	1.37 (3)	C52—C53	1.34 (2)
C10—C11	1.37 (3)	C52—H52	0.9300
C11—C12	1.339 (18)	C53—C54	1.46 (3)
C11—C29A	1.49 (2)	C53—H53	0.9300
C11—C29B	1.50 (2)	C54—C55	1.35 (2)
C12—C13	1.45 (3)	C54—C75B	1.473 (19)
C12—H12	0.9300	C54—C75A	1.515 (18)
C13—C14	1.39 (3)	C55—C56	1.47 (2)
C13—H13	0.9300	C57—C58	1.511 (5)
C14—C15	1.29 (3)	C57—H57A	0.9700
C14—C35	1.505 (19)	C57—H57B	0.9700
C15—C16	1.47 (3)	C58—C59	1.511 (5)
C16—N1^i	1.38 (3)	C58—H58A	0.9700
C17A—C18A	1.52 (2)	C58—H58B	0.9700
C17A—H17A	0.9700	C59—C60	1.506 (5)
C17A—H17B	0.9700	C59—H59A	0.9700
C18A—C19A	1.51 (2)	C59—H59B	0.9700
C18A—H18A	0.9700	C60—C61	1.508 (5)
C18A—H18B	0.9700	C60—H60A	0.9700
C19A—C20	1.48 (2)	C60—H60B	0.9700
C19A—H19A	0.9700	C61—C62	1.510 (6)
C19A—H19B	0.9700	C61—H61A	0.9700
C17B—C18B	1.50 (2)	C61—H61B	0.9700
C17B—H17C	0.9700	C62—H62A	0.9600
C17B—H17D	0.9700	C62—H62B	0.9600
C18B—C19B	1.50 (2)	C62—H62C	0.9600
C18B—H18C	0.9700	C63—C64A	1.49 (2)
C18B—H18D	0.9700	C63—C64B	1.51 (2)
C19B—C20	1.52 (2)	C63—H63A	0.9700
C19B—H19C	0.9700	C63—H63B	0.9700
C19B—H19D	0.9700	C64A—C65	1.49 (2)
C20—C21	1.474 (19)	C64A—H64A	0.9700
C20—H20A	0.9700	C64A—H64B	0.9700
C20—H20B	0.9700	C64B—C65	1.47 (2)
C21—C22	1.49 (2)	C64B—H64C	0.9700
C21—H21A	0.9700	C64B—H64D	0.9700
C21—H21B	0.9700	C65—C66	1.505 (14)
C22—H22A	0.9600	C65—H65A	0.9700
C22—H22B	0.9600	C65—H65B	0.9700
C22—H22C	0.9600	C66—C67	1.51 (2)
C23—C24	1.472 (18)	C66—H66A	0.9700
C23—H23A	0.9700	C66—H66B	0.9700
C23—H23B	0.9700	C69A—C70A	1.523 (19)
C24—C25	1.451 (19)	C69A—H69A	0.9700
C24—H24A	0.9700	C69A—H69B	0.9700
C24—H24B	0.9700	C70A—C71A	1.51 (2)
C25—C26	1.523 (19)	C70A—H70A	0.9700
C25—H25A	0.9700	C70A—H70B	0.9700
C25—H25B	0.9700	C71A—C72	1.53 (2)
C26—C27	1.46 (2)	C71A—H71A	0.9700
C26—H26A	0.9700	C71A—H71B	0.9700
C26—H26B	0.9700	C69B—C70B	1.51 (2)
C27—C28	1.51 (2)	C69B—H69C	0.9700
C27—H27A	0.9700	C69B—H69D	0.9700
C27—H27B	0.9700	C70B—C71B	1.51 (2)
C28—H28A	0.9600	C70B—H70C	0.9700
C28—H28B	0.9600	C70B—H70D	0.9700
C28—H28C	0.9600	C71B—C72	1.53 (2)
C29A—C30A	1.52 (2)	C71B—H71C	0.9700
C29A—H29A	0.9700	C71B—H71D	0.9700
C29A—H29B	0.9700	C72—C73	1.509 (19)
C30A—C31	1.51 (2)	C72—H72A	0.9700
C30A—H30A	0.9700	C72—H72B	0.9700
C30A—H30B	0.9700	C73—C74	1.540 (19)
C29B—C30B	1.51 (2)	C73—H73A	0.9700
C29B—H29C	0.9700	C73—H73B	0.9700
C29B—H29D	0.9700	C74—H74A	0.9600
C30B—C31	1.50 (2)	C74—H74B	0.9600
C30B—H30C	0.9700	C74—H74C	0.9600
C30B—H30D	0.9700	C75A—C76A	1.522 (19)
C31—C32B	1.49 (2)	C75A—H75A	0.9700
C31—C32A	1.50 (2)	C75A—H75B	0.9700
C32A—C33	1.52 (2)	C76A—C77	1.527 (19)
C32A—H32A	0.9700	C76A—H76A	0.9700
C32A—H32B	0.9700	C76A—H76B	0.9700
C32B—C33	1.50 (2)	C75B—C76B	1.51 (2)
C32B—H32C	0.9700	C75B—H75C	0.9700
C32B—H32D	0.9700	C75B—H75D	0.9700
C33—C34	1.50 (2)	C76B—C77	1.50 (2)
C33—H33A	0.9700	C76B—H76C	0.9700
C33—H33B	0.9700	C76B—H76D	0.9700
C34—H34A	0.9600	C77—C78	1.482 (18)
C34—H34B	0.9600	C77—H77A	0.9700
C34—H34C	0.9600	C77—H77B	0.9700
C35—C36	1.497 (19)	C78—C79	1.56 (2)
C35—H35A	0.9700	C78—H78A	0.9700
C35—H35B	0.9700	C78—H78B	0.9700
C36—C37	1.47 (2)	C79—C80	1.48 (2)
C36—H36A	0.9700	C79—H79A	0.9700
C36—H36B	0.9700	C79—H79B	0.9700
C37—C38	1.51 (2)	C80—H80A	0.9600
C37—H37A	0.9700	C80—H80B	0.9600
C37—H37B	0.9700	C80—H80C	0.9600
N2A—Ni1—N2A^i	180 (3)	C36—C37—H37A	108.7
N2A—Ni1—N4^i	95.3 (11)	C38—C37—H37A	108.7
N2A^i—Ni1—N4^i	84.7 (11)	C36—C37—H37B	108.7
N2A—Ni1—N4	84.7 (11)	C38—C37—H37B	108.7
N2A^i—Ni1—N4	95.3 (11)	H37A—C37—H37B	107.6
N4^i—Ni1—N4	180.000 (3)	C37—C38—C39	124 (3)
N2A—Ni1—N2B^i	169.6 (18)	C37—C38—H38A	106.4
N2A^i—Ni1—N2B^i	10.4 (18)	C39—C38—H38A	106.4
N4^i—Ni1—N2B^i	92.1 (9)	C37—C38—H38B	106.4
N4—Ni1—N2B^i	87.9 (9)	C39—C38—H38B	106.4
N2A—Ni1—N2B	10.4 (18)	H38A—C38—H38B	106.5
N2A^i—Ni1—N2B	169.6 (18)	N6—Ni2—N6^ii	90.5 (9)
N4^i—Ni1—N2B	87.9 (9)	N6—Ni2—N8	90.1 (6)
N4—Ni1—N2B	92.1 (9)	N6^ii—Ni2—N8	173.2 (6)
N2B^i—Ni1—N2B	180.0 (12)	C41—N5—C41^ii	117 (3)
C1B—N1—C1A	22 (2)	C49—N7—C48	125.4 (18)
C1B—N1—C16^i	127 (3)	C56—N8—C49	109.7 (16)
C1A—N1—C16^i	106 (2)	C56—N8—Ni2	125.4 (13)
C8—N3—C9	120 (2)	C49—N8—Ni2	124.8 (13)
C16—N4—C9	99 (2)	C56—N9—C56^ii	128 (2)
C16—N4—Ni1	129.8 (16)	C41—N6—C48	107.4 (18)
C9—N4—Ni1	130.7 (18)	C41—N6—Ni2	124.7 (14)
C1A—N2A—C8	111 (3)	C48—N6—Ni2	127.3 (14)
C1A—N2A—Ni1	113 (2)	N5—C41—N6	131 (2)
C8—N2A—Ni1	133 (3)	N5—C41—C42	119.7 (18)
N2A—C1A—N1	151 (3)	N6—C41—C42	109.7 (18)
N2A—C1A—C2A	107 (2)	C43—C42—C47	122 (2)
N1—C1A—C2A	102 (3)	C43—C42—C41	133 (2)
C7—C2A—C3A	104 (3)	C47—C42—C41	104.0 (18)
C7—C2A—C1A	109 (2)	C42—C43—C44	117 (2)
C3A—C2A—C1A	145 (3)	C42—C43—C57	125 (2)
C4—C3A—C2A	133 (3)	C44—C43—C57	117 (2)
C4—C3A—C17A	105 (3)	C45—C44—C43	116 (3)
C2A—C3A—C17A	121 (3)	C45—C44—H44	122.0
C1B—N2B—C8	127 (3)	C43—C44—H44	122.0
C1B—N2B—Ni1	124 (2)	C46—C45—C44	130 (3)
C8—N2B—Ni1	108 (2)	C46—C45—H45	115.1
N1—C1B—N2B	127 (3)	C44—C45—H45	115.1
N1—C1B—C2B	129 (3)	C45—C46—C47	114 (3)
N2B—C1B—C2B	104 (2)	C45—C46—C63	124 (3)
C7—C2B—C3B	137 (3)	C47—C46—C63	122 (2)
C7—C2B—C1B	98 (2)	C48—C47—C42	107 (2)
C3B—C2B—C1B	125 (2)	C48—C47—C46	133 (2)
C4—C3B—C2B	99 (3)	C42—C47—C46	120 (2)
C4—C3B—C17B	148 (3)	N7—C48—C47	125 (2)
C2B—C3B—C17B	113 (3)	N7—C48—N6	124 (2)
C5—C4—C3A	116 (3)	C47—C48—N6	111 (2)
C5—C4—C3B	135 (3)	N7—C49—C50	130 (2)
C3A—C4—C3B	19 (2)	N7—C49—N8	126.8 (19)
C5—C4—H4	122.0	C50—C49—N8	102.9 (18)
C3A—C4—H4	122.0	C55—C50—C49	114.7 (19)
C3B—C4—H4	103.1	C55—C50—C51	117.0 (18)
C4—C5—C6	120 (3)	C49—C50—C51	128.2 (19)
C4—C5—H5	119.9	C52—C51—C69A	128 (2)
C6—C5—H5	119.9	C52—C51—C50	110.2 (18)
C5—C6—C7	114 (2)	C69A—C51—C50	122 (2)
C5—C6—C23	121 (3)	C52—C51—C69B	131 (3)
C7—C6—C23	125 (2)	C69A—C51—C69B	5 (7)
C2A—C7—C2B	17 (2)	C50—C51—C69B	119 (2)
C2A—C7—C6	131 (2)	C53—C52—C51	132 (2)
C2B—C7—C6	114 (2)	C53—C52—H52	114.1
C2A—C7—C8	102 (2)	C51—C52—H52	114.1
C2B—C7—C8	119 (2)	C52—C53—C54	117 (2)
C6—C7—C8	127 (2)	C52—C53—H53	121.3
N3—C8—N2B	145 (3)	C54—C53—H53	121.3
N3—C8—N2A	123 (3)	C55—C54—C53	112.7 (19)
N2B—C8—N2A	22 (2)	C55—C54—C75B	136 (3)
N3—C8—C7	124 (2)	C53—C54—C75B	108 (3)
N2B—C8—C7	91 (2)	C55—C54—C75A	125 (2)
N2A—C8—C7	110 (2)	C53—C54—C75A	121 (2)
N3—C9—N4	124 (2)	C75B—C54—C75A	32 (2)
N3—C9—C10	124 (2)	C54—C55—C50	131 (2)
N4—C9—C10	112 (2)	C54—C55—C56	128 (2)
C15—C10—C11	123 (3)	C50—C55—C56	101.4 (18)
C15—C10—C9	108 (3)	N9—C56—N8	123.4 (19)
C11—C10—C9	129 (3)	N9—C56—C55	124.9 (19)
C12—C11—C10	116 (3)	N8—C56—C55	110.8 (17)
C12—C11—C29A	117 (4)	C43—C57—C58	119 (2)
C10—C11—C29A	128 (4)	C43—C57—H57A	107.6
C12—C11—C29B	121 (4)	C58—C57—H57A	107.6
C10—C11—C29B	123 (4)	C43—C57—H57B	107.6
C29A—C11—C29B	4 (7)	C58—C57—H57B	107.6
C11—C12—C13	119 (3)	H57A—C57—H57B	107.0
C11—C12—H12	120.3	C57—C58—C59	110.2 (18)
C13—C12—H12	120.3	C57—C58—H58A	109.6
C14—C13—C12	122 (3)	C59—C58—H58A	109.6
C14—C13—H13	119.0	C57—C58—H58B	109.6
C12—C13—H13	119.0	C59—C58—H58B	109.6
C15—C14—C13	115 (3)	H58A—C58—H58B	108.1
C15—C14—C35	128 (3)	C60—C59—C58	117 (2)
C13—C14—C35	117 (3)	C60—C59—H59A	108.0
C14—C15—C10	124 (3)	C58—C59—H59A	108.0
C14—C15—C16	133 (3)	C60—C59—H59B	108.0
C10—C15—C16	103 (3)	C58—C59—H59B	108.0
N1^i—C16—N4	123 (2)	H59A—C59—H59B	107.2
N1^i—C16—C15	120 (3)	C59—C60—C61	111 (2)
N4—C16—C15	117 (3)	C59—C60—H60A	109.4
C3A—C17A—C18A	128 (4)	C61—C60—H60A	109.4
C3A—C17A—H17A	105.2	C59—C60—H60B	109.4
C18A—C17A—H17A	105.2	C61—C60—H60B	109.4
C3A—C17A—H17B	105.2	H60A—C60—H60B	108.0
C18A—C17A—H17B	105.2	C60—C61—C62	114 (2)
H17A—C17A—H17B	106.0	C60—C61—H61A	108.8
C19A—C18A—C17A	113 (3)	C62—C61—H61A	108.8
C19A—C18A—H18A	108.9	C60—C61—H61B	108.8
C17A—C18A—H18A	108.9	C62—C61—H61B	108.8
C19A—C18A—H18B	108.9	H61A—C61—H61B	107.7
C17A—C18A—H18B	108.9	C61—C62—H62A	109.5
H18A—C18A—H18B	107.7	C61—C62—H62B	109.5
C20—C19A—C18A	119 (3)	H62A—C62—H62B	109.5
C20—C19A—H19A	107.5	C61—C62—H62C	109.5
C18A—C19A—H19A	107.5	H62A—C62—H62C	109.5
C20—C19A—H19B	107.5	H62B—C62—H62C	109.5
C18A—C19A—H19B	107.5	C46—C63—C64A	115 (4)
H19A—C19A—H19B	107.0	C46—C63—C64B	111 (4)
C3B—C17B—C18B	102 (3)	C64A—C63—C64B	56 (3)
C3B—C17B—H17C	111.5	C46—C63—H63A	108.4
C18B—C17B—H17C	111.5	C64A—C63—H63A	108.4
C3B—C17B—H17D	111.5	C64B—C63—H63A	56.6
C18B—C17B—H17D	111.5	C46—C63—H63B	108.4
H17C—C17B—H17D	109.3	C64A—C63—H63B	108.4
C19B—C18B—C17B	116 (3)	C64B—C63—H63B	140.4
C19B—C18B—H18C	108.2	H63A—C63—H63B	107.5
C17B—C18B—H18C	108.2	C63—C64A—C65	116 (3)
C19B—C18B—H18D	108.2	C63—C64A—H64A	108.3
C17B—C18B—H18D	108.2	C65—C64A—H64A	108.3
H18C—C18B—H18D	107.4	C63—C64A—H64B	108.4
C18B—C19B—C20	110 (3)	C65—C64A—H64B	108.4
C18B—C19B—H19C	109.7	H64A—C64A—H64B	107.4
C20—C19B—H19C	109.7	C65—C64B—C63	116 (3)
C18B—C19B—H19D	109.7	C65—C64B—H64C	108.2
C20—C19B—H19D	109.7	C63—C64B—H64C	108.2
H19C—C19B—H19D	108.2	C65—C64B—H64D	108.2
C21—C20—C19A	128 (3)	C63—C64B—H64D	108.2
C21—C20—C19B	114 (2)	H64C—C64B—H64D	107.4
C19A—C20—C19B	20 (5)	C64B—C65—C64A	57 (3)
C21—C20—H20A	105.4	C64B—C65—C66	116 (3)
C19A—C20—H20A	105.4	C64A—C65—C66	118 (3)
C19B—C20—H20A	98.2	C64B—C65—H65A	136.0
C21—C20—H20B	105.4	C64A—C65—H65A	107.8
C19A—C20—H20B	105.4	C66—C65—H65A	107.8
C19B—C20—H20B	125.6	C64B—C65—H65B	53.8
H20A—C20—H20B	106.0	C64A—C65—H65B	107.8
C20—C21—C22	123 (3)	C66—C65—H65B	107.9
C20—C21—H21A	106.6	H65A—C65—H65B	107.2
C22—C21—H21A	106.6	C65—C66—C67	114 (3)
C20—C21—H21B	106.6	C65—C66—H66A	108.7
C22—C21—H21B	106.6	C67—C66—H66A	108.7
H21A—C21—H21B	106.6	C65—C66—H66B	108.7
C21—C22—H22A	109.5	C67—C66—H66B	108.7
C21—C22—H22B	109.5	H66A—C66—H66B	107.6
H22A—C22—H22B	109.5	C51—C69A—C70A	112 (2)
C21—C22—H22C	109.5	C51—C69A—H69A	109.2
H22A—C22—H22C	109.5	C70A—C69A—H69A	109.2
H22B—C22—H22C	109.5	C51—C69A—H69B	109.2
C24—C23—C6	116 (3)	C70A—C69A—H69B	109.2
C24—C23—H23A	108.2	H69A—C69A—H69B	107.9
C6—C23—H23A	108.2	C71A—C70A—C69A	112 (2)
C24—C23—H23B	108.2	C71A—C70A—H70A	109.3
C6—C23—H23B	108.2	C69A—C70A—H70A	109.3
H23A—C23—H23B	107.3	C71A—C70A—H70B	109.3
C25—C24—C23	125 (3)	C69A—C70A—H70B	109.3
C25—C24—H24A	106.1	H70A—C70A—H70B	108.0
C23—C24—H24A	106.1	C70A—C71A—C72	109 (2)
C25—C24—H24B	106.1	C70A—C71A—H71A	109.8
C23—C24—H24B	106.1	C72—C71A—H71A	109.8
H24A—C24—H24B	106.3	C70A—C71A—H71B	109.9
C24—C25—C26	108 (2)	C72—C71A—H71B	109.9
C24—C25—H25A	110.1	H71A—C71A—H71B	108.3
C26—C25—H25A	110.1	C51—C69B—C70B	109 (3)
C24—C25—H25B	110.1	C51—C69B—H69C	109.8
C26—C25—H25B	110.1	C70B—C69B—H69C	109.8
H25A—C25—H25B	108.4	C51—C69B—H69D	109.8
C27—C26—C25	118 (3)	C70B—C69B—H69D	109.8
C27—C26—H26A	107.8	H69C—C69B—H69D	108.3
C25—C26—H26A	107.8	C71B—C70B—C69B	115 (3)
C27—C26—H26B	107.8	C71B—C70B—H70C	108.4
C25—C26—H26B	107.8	C69B—C70B—H70C	108.4
H26A—C26—H26B	107.2	C71B—C70B—H70D	108.4
C26—C27—C28	116 (3)	C69B—C70B—H70D	108.4
C26—C27—H27A	108.3	H70C—C70B—H70D	107.5
C28—C27—H27A	108.3	C70B—C71B—C72	113 (3)
C26—C27—H27B	108.3	C70B—C71B—H71C	108.9
C28—C27—H27B	108.3	C72—C71B—H71C	108.9
H27A—C27—H27B	107.4	C70B—C71B—H71D	108.9
C27—C28—H28A	109.5	C72—C71B—H71D	108.9
C27—C28—H28B	109.5	H71C—C71B—H71D	107.7
H28A—C28—H28B	109.5	C73—C72—C71B	114 (3)
C27—C28—H28C	109.5	C73—C72—C71A	113 (2)
H28A—C28—H28C	109.5	C71B—C72—C71A	4 (10)
H28B—C28—H28C	109.5	C73—C72—H72A	109.1
C11—C29A—C30A	113 (5)	C71B—C72—H72A	111.6
C11—C29A—H29A	109.0	C71A—C72—H72A	109.1
C30A—C29A—H29A	109.0	C73—C72—H72B	109.1
C11—C29A—H29B	109.0	C71B—C72—H72B	105.6
C30A—C29A—H29B	109.0	C71A—C72—H72B	109.1
H29A—C29A—H29B	107.8	H72A—C72—H72B	107.8
C31—C30A—C29A	113 (3)	C72—C73—C74	108 (2)
C31—C30A—H30A	108.9	C72—C73—H73A	110.0
C29A—C30A—H30A	108.9	C74—C73—H73A	110.0
C31—C30A—H30B	108.9	C72—C73—H73B	110.0
C29A—C30A—H30B	108.9	C74—C73—H73B	110.0
H30A—C30A—H30B	107.7	H73A—C73—H73B	108.4
C11—C29B—C30B	113 (5)	C73—C74—H74A	109.5
C11—C29B—H29C	108.9	C73—C74—H74B	109.5
C30B—C29B—H29C	108.9	H74A—C74—H74B	109.5
C11—C29B—H29D	108.9	C73—C74—H74C	109.5
C30B—C29B—H29D	108.9	H74A—C74—H74C	109.5
H29C—C29B—H29D	107.8	H74B—C74—H74C	109.5
C31—C30B—C29B	117 (3)	C54—C75A—C76A	112.7 (19)
C31—C30B—H30C	108.0	C54—C75A—H75A	109.1
C29B—C30B—H30C	108.0	C76A—C75A—H75A	109.1
C31—C30B—H30D	108.0	C54—C75A—H75B	109.1
C29B—C30B—H30D	108.0	C76A—C75A—H75B	109.1
H30C—C30B—H30D	107.2	H75A—C75A—H75B	107.8
C32B—C31—C32A	29 (6)	C75A—C76A—C77	107.7 (18)
C32B—C31—C30B	121 (4)	C75A—C76A—H76A	110.2
C32A—C31—C30B	127 (5)	C77—C76A—H76A	110.2
C32B—C31—C30A	92 (5)	C75A—C76A—H76B	110.2
C32A—C31—C30A	82 (3)	C77—C76A—H76B	110.2
C30B—C31—C30A	50 (3)	H76A—C76A—H76B	108.5
C31—C32A—C33	109 (3)	C54—C75B—C76B	115 (3)
C31—C32A—H32A	109.8	C54—C75B—H75C	108.5
C33—C32A—H32A	109.8	C76B—C75B—H75C	108.5
C31—C32A—H32B	109.8	C54—C75B—H75D	108.5
C33—C32A—H32B	109.8	C76B—C75B—H75D	108.5
H32A—C32A—H32B	108.3	H75C—C75B—H75D	107.5
C31—C32B—C33	110 (3)	C77—C76B—C75B	114 (3)
C31—C32B—H32C	109.6	C77—C76B—H76C	108.8
C33—C32B—H32C	109.6	C75B—C76B—H76C	108.8
C31—C32B—H32D	109.6	C77—C76B—H76D	108.8
C33—C32B—H32D	109.6	C75B—C76B—H76D	108.8
H32C—C32B—H32D	108.1	H76C—C76B—H76D	107.7
C34—C33—C32B	114 (2)	C78—C77—C76B	122 (3)
C34—C33—C32A	112 (3)	C78—C77—C76A	116 (2)
C32B—C33—C32A	29 (6)	C76B—C77—C76A	26 (3)
C34—C33—H33A	109.3	C78—C77—H77A	108.2
C32B—C33—H33A	82.1	C76B—C77—H77A	82.8
C32A—C33—H33A	109.3	C76A—C77—H77A	108.2
C34—C33—H33B	109.3	C78—C77—H77B	108.2
C32B—C33—H33B	128.6	C76B—C77—H77B	122.8
C32A—C33—H33B	109.3	C76A—C77—H77B	108.2
H33A—C33—H33B	107.9	H77A—C77—H77B	107.4
C33—C34—H34A	109.5	C77—C78—C79	109 (2)
C33—C34—H34B	109.5	C77—C78—H78A	109.9
H34A—C34—H34B	109.5	C79—C78—H78A	109.9
C33—C34—H34C	109.5	C77—C78—H78B	109.9
H34A—C34—H34C	109.5	C79—C78—H78B	109.9
H34B—C34—H34C	109.5	H78A—C78—H78B	108.3
C36—C35—C14	115 (3)	C80—C79—C78	112 (3)
C36—C35—H35A	108.6	C80—C79—H79A	109.2
C14—C35—H35A	108.6	C78—C79—H79A	109.3
C36—C35—H35B	108.6	C80—C79—H79B	109.3
C14—C35—H35B	108.6	C78—C79—H79B	109.3
H35A—C35—H35B	107.6	H79A—C79—H79B	107.9
C37—C36—C35	125 (3)	C79—C80—H80A	109.5
C37—C36—H36A	106.0	C79—C80—H80B	109.5
C35—C36—H36A	106.0	H80A—C80—H80B	109.5
C37—C36—H36B	106.0	C79—C80—H80C	109.5
C35—C36—H36B	106.0	H80A—C80—H80C	109.5
H36A—C36—H36B	106.3	H80B—C80—H80C	109.5
C36—C37—C38	114 (3)
N2A—Ni1—N4—C16	169 (2)	C25—C26—C27—C28	176 (5)
N2A^i—Ni1—N4—C16	−11 (2)	C12—C11—C29A—C30A	90 (6)
N4^i—Ni1—N4—C16	70 (95)	C10—C11—C29A—C30A	−87 (5)
N2B^i—Ni1—N4—C16	−4 (2)	C29B—C11—C29A—C30A	−79 (48)
N2B—Ni1—N4—C16	176 (2)	C11—C29A—C30A—C31	−69 (8)
N2A—Ni1—N4—C9	−2 (2)	C12—C11—C29B—C30B	28 (8)
N2A^i—Ni1—N4—C9	178 (2)	C10—C11—C29B—C30B	−148 (5)
N4^i—Ni1—N4—C9	−101 (90)	C29A—C11—C29B—C30B	39 (41)
N2B^i—Ni1—N4—C9	−174 (2)	C11—C29B—C30B—C31	62 (9)
N2B—Ni1—N4—C9	6 (2)	C29B—C30B—C31—C32B	104 (8)
N2A^i—Ni1—N2A—C1A	−150 (100)	C29B—C30B—C31—C32A	69 (10)
N4^i—Ni1—N2A—C1A	−3 (3)	C29B—C30B—C31—C30A	40 (5)
N4—Ni1—N2A—C1A	177 (3)	C29A—C30A—C31—C32B	−168 (6)
N2B^i—Ni1—N2A—C1A	−139 (9)	C29A—C30A—C31—C32A	165 (7)
N2B—Ni1—N2A—C1A	41 (9)	C29A—C30A—C31—C30B	−38 (5)
N2A^i—Ni1—N2A—C8	50 (100)	C32B—C31—C32A—C33	67 (5)
N4^i—Ni1—N2A—C8	−163 (4)	C30B—C31—C32A—C33	156 (5)
N4—Ni1—N2A—C8	17 (4)	C30A—C31—C32A—C33	178 (8)
N2B^i—Ni1—N2A—C8	61 (12)	C32A—C31—C32B—C33	−70 (5)
N2B—Ni1—N2A—C8	−119 (12)	C30B—C31—C32B—C33	179 (5)
C8—N2A—C1A—N1	160 (9)	C30A—C31—C32B—C33	−138 (7)
Ni1—N2A—C1A—N1	−5 (11)	C31—C32B—C33—C34	161 (5)
C8—N2A—C1A—C2A	−12 (5)	C31—C32B—C33—C32A	70 (5)
Ni1—N2A—C1A—C2A	−177 (4)	C31—C32A—C33—C34	−169 (5)
C1B—N1—C1A—N2A	−155 (19)	C31—C32A—C33—C32B	−67 (5)
C16^i—N1—C1A—N2A	5 (10)	C15—C14—C35—C36	−129 (4)
C1B—N1—C1A—C2A	17 (9)	C13—C14—C35—C36	48 (5)
C16^i—N1—C1A—C2A	177 (4)	C14—C35—C36—C37	143 (4)
N2A—C1A—C2A—C7	11 (6)	C35—C36—C37—C38	165 (4)
N1—C1A—C2A—C7	−165 (5)	C36—C37—C38—C39	95 (8)
N2A—C1A—C2A—C3A	176 (9)	N6—Ni2—N8—C56	176.8 (14)
N1—C1A—C2A—C3A	0 (11)	N6^ii—Ni2—N8—C56	82 (6)
C7—C2A—C3A—C4	−8 (9)	N8^ii—Ni2—N8—C56	−10.0 (11)
C1A—C2A—C3A—C4	−173 (8)	N6—Ni2—N8—C49	1.4 (13)
C7—C2A—C3A—C17A	−176 (6)	N6^ii—Ni2—N8—C49	−94 (6)
C1A—C2A—C3A—C17A	19 (13)	N8^ii—Ni2—N8—C49	174.6 (15)
N2A—Ni1—N2B—C1B	−130 (12)	N6^ii—Ni2—N6—C41	−6.1 (13)
N2A^i—Ni1—N2B—C1B	50 (12)	N8—Ni2—N6—C41	−179.3 (17)
N4^i—Ni1—N2B—C1B	6 (4)	N8^ii—Ni2—N6—C41	89 (6)
N4—Ni1—N2B—C1B	−174 (4)	N6^ii—Ni2—N6—C48	−176.3 (19)
N2B^i—Ni1—N2B—C1B	−137 (100)	N8—Ni2—N6—C48	10.5 (16)
N2A—Ni1—N2B—C8	42 (8)	N8^ii—Ni2—N6—C48	−81 (6)
N2A^i—Ni1—N2B—C8	−138 (8)	C41^ii—N5—C41—N6	−7.9 (17)
N4^i—Ni1—N2B—C8	178 (3)	C41^ii—N5—C41—C42	171 (2)
N4—Ni1—N2B—C8	−2 (3)	C48—N6—C41—N5	−174 (2)
N2B^i—Ni1—N2B—C8	35 (44)	Ni2—N6—C41—N5	15 (3)
C1A—N1—C1B—N2B	21 (8)	C48—N6—C41—C42	8 (2)
C16^i—N1—C1B—N2B	−4 (6)	Ni2—N6—C41—C42	−164.2 (12)
C1A—N1—C1B—C2B	−154 (14)	N5—C41—C42—C43	1 (3)
C16^i—N1—C1B—C2B	−179 (4)	N6—C41—C42—C43	180 (2)
C8—N2B—C1B—N1	−177 (4)	N5—C41—C42—C47	175.5 (17)
Ni1—N2B—C1B—N1	−7 (6)	N6—C41—C42—C47	−6 (2)
C8—N2B—C1B—C2B	−1 (6)	C47—C42—C43—C44	7 (4)
Ni1—N2B—C1B—C2B	169 (4)	C41—C42—C43—C44	−179 (2)
N1—C1B—C2B—C7	−179 (5)	C47—C42—C43—C57	176 (2)
N2B—C1B—C2B—C7	6 (5)	C41—C42—C43—C57	−10 (4)
N1—C1B—C2B—C3B	−2 (9)	C42—C43—C44—C45	−9 (4)
N2B—C1B—C2B—C3B	−178 (6)	C57—C43—C44—C45	−179 (3)
C7—C2B—C3B—C4	8 (9)	C43—C44—C45—C46	8 (5)
C1B—C2B—C3B—C4	−167 (6)	C44—C45—C46—C47	−4 (5)
C7—C2B—C3B—C17B	−171 (8)	C44—C45—C46—C63	178 (3)
C1B—C2B—C3B—C17B	14 (8)	C43—C42—C47—C48	177 (2)
C2A—C3A—C4—C5	8 (9)	C41—C42—C47—C48	1 (2)
C17A—C3A—C4—C5	177 (4)	C43—C42—C47—C46	−3 (3)
C2A—C3A—C4—C3B	−160 (23)	C41—C42—C47—C46	−178.2 (19)
C17A—C3A—C4—C3B	10 (14)	C45—C46—C47—C48	−178 (2)
C2B—C3B—C4—C5	−5 (7)	C63—C46—C47—C48	−1 (4)
C17B—C3B—C4—C5	173 (9)	C45—C46—C47—C42	1 (3)
C2B—C3B—C4—C3A	10 (15)	C63—C46—C47—C42	178 (2)
C17B—C3B—C4—C3A	−171 (26)	C49—N7—C48—C47	−172 (2)
C3A—C4—C5—C6	0 (6)	C49—N7—C48—N6	11 (3)
C3B—C4—C5—C6	6 (6)	C42—C47—C48—N7	−173.8 (19)
C4—C5—C6—C7	−6 (4)	C46—C47—C48—N7	5 (4)
C4—C5—C6—C23	179 (3)	C42—C47—C48—N6	3 (2)
C3A—C2A—C7—C2B	−2 (18)	C46—C47—C48—N6	−177 (2)
C1A—C2A—C7—C2B	169 (24)	C41—N6—C48—N7	170.1 (19)
C3A—C2A—C7—C6	0 (7)	Ni2—N6—C48—N7	−18 (3)
C1A—C2A—C7—C6	171 (3)	C41—N6—C48—C47	−7 (2)
C3A—C2A—C7—C8	−176 (4)	Ni2—N6—C48—C47	164.5 (13)
C1A—C2A—C7—C8	−5 (5)	C48—N7—C49—C50	−174.6 (19)
C3B—C2B—C7—C2A	169 (27)	C48—N7—C49—N8	3 (3)
C1B—C2B—C7—C2A	−15 (17)	C56—N8—C49—N7	175.8 (18)
C3B—C2B—C7—C6	−10 (9)	Ni2—N8—C49—N7	−8 (3)
C1B—C2B—C7—C6	166 (3)	C56—N8—C49—C50	−6.3 (18)
C3B—C2B—C7—C8	176 (7)	Ni2—N8—C49—C50	169.7 (11)
C1B—C2B—C7—C8	−9 (5)	N7—C49—C50—C55	−179 (2)
C5—C6—C7—C2A	7 (5)	N8—C49—C50—C55	3 (2)
C23—C6—C7—C2A	−178 (5)	N7—C49—C50—C51	−4 (3)
C5—C6—C7—C2B	7 (4)	N8—C49—C50—C51	177.9 (17)
C23—C6—C7—C2B	−178 (4)	C55—C50—C51—C52	−6 (3)
C5—C6—C7—C8	−179 (2)	C49—C50—C51—C52	179.2 (18)
C23—C6—C7—C8	−3 (3)	C55—C50—C51—C69A	172 (5)
C9—N3—C8—N2B	6 (6)	C49—C50—C51—C69A	−2 (5)
C9—N3—C8—N2A	16 (4)	C55—C50—C51—C69B	176 (8)
C9—N3—C8—C7	176.2 (19)	C49—C50—C51—C69B	2 (8)
C1B—N2B—C8—N3	168 (4)	C69A—C51—C52—C53	−175 (5)
Ni1—N2B—C8—N3	−3 (6)	C50—C51—C52—C53	3 (3)
C1B—N2B—C8—N2A	147 (11)	C69B—C51—C52—C53	−179 (9)
Ni1—N2B—C8—N2A	−25 (6)	C51—C52—C53—C54	0 (4)
C1B—N2B—C8—C7	−3 (5)	C52—C53—C54—C55	0 (3)
Ni1—N2B—C8—C7	−175 (2)	C52—C53—C54—C75B	164 (3)
C1A—N2A—C8—N3	172 (3)	C52—C53—C54—C75A	−164 (2)
Ni1—N2A—C8—N3	−27 (5)	C53—C54—C55—C50	−4 (3)
C1A—N2A—C8—N2B	−23 (7)	C75B—C54—C55—C50	−161 (3)
Ni1—N2A—C8—N2B	138 (11)	C75A—C54—C55—C50	160 (2)
C1A—N2A—C8—C7	9 (4)	C53—C54—C55—C56	178.6 (18)
Ni1—N2A—C8—C7	170 (3)	C75B—C54—C55—C56	21 (5)
C2A—C7—C8—N3	−165 (4)	C75A—C54—C55—C56	−18 (4)
C2B—C7—C8—N3	−167 (4)	C49—C50—C55—C54	−177 (2)
C6—C7—C8—N3	19 (3)	C51—C50—C55—C54	7 (3)
C2A—C7—C8—N2B	10 (4)	C49—C50—C55—C56	1 (2)
C2B—C7—C8—N2B	8 (4)	C51—C50—C55—C56	−174.6 (15)
C6—C7—C8—N2B	−166 (3)	C56^ii—N9—C56—N8	−11.4 (13)
C2A—C7—C8—N2A	−2 (4)	C56^ii—N9—C56—C55	−180 (2)
C2B—C7—C8—N2A	−4 (5)	C49—N8—C56—N9	−162.5 (15)
C6—C7—C8—N2A	−178 (3)	Ni2—N8—C56—N9	22 (2)
C8—N3—C9—N4	−1 (4)	C49—N8—C56—C55	7 (2)
C8—N3—C9—C10	180 (2)	Ni2—N8—C56—C55	−168.7 (11)
C16—N4—C9—N3	−177 (2)	C54—C55—C56—N9	−17 (3)
Ni1—N4—C9—N3	−5 (3)	C50—C55—C56—N9	164.6 (15)
C16—N4—C9—C10	2 (2)	C54—C55—C56—N8	173.2 (19)
Ni1—N4—C9—C10	174.1 (16)	C50—C55—C56—N8	−5 (2)
N3—C9—C10—C15	172 (2)	C42—C43—C57—C58	−117 (3)
N4—C9—C10—C15	−7 (3)	C44—C43—C57—C58	52 (4)
N3—C9—C10—C11	0 (4)	C43—C57—C58—C59	−174 (2)
N4—C9—C10—C11	−179 (2)	C57—C58—C59—C60	176 (3)
C15—C10—C11—C12	0 (4)	C58—C59—C60—C61	178 (3)
C9—C10—C11—C12	170 (3)	C59—C60—C61—C62	74 (5)
C15—C10—C11—C29A	177 (4)	C45—C46—C63—C64A	−53 (4)
C9—C10—C11—C29A	−12 (5)	C47—C46—C63—C64A	129 (3)
C15—C10—C11—C29B	176 (4)	C45—C46—C63—C64B	−115 (3)
C9—C10—C11—C29B	−13 (5)	C47—C46—C63—C64B	68 (4)
C10—C11—C12—C13	5 (5)	C46—C63—C64A—C65	−69 (7)
C29A—C11—C12—C13	−172 (4)	C64B—C63—C64A—C65	30 (4)
C29B—C11—C12—C13	−172 (4)	C46—C63—C64B—C65	76 (6)
C11—C12—C13—C14	−8 (6)	C64A—C63—C64B—C65	−31 (4)
C12—C13—C14—C15	6 (6)	C63—C64B—C65—C64A	31 (4)
C12—C13—C14—C35	−171 (3)	C63—C64B—C65—C66	138 (4)
C13—C14—C15—C10	−2 (5)	C63—C64A—C65—C64B	−31 (4)
C35—C14—C15—C10	175 (3)	C63—C64A—C65—C66	−135 (5)
C13—C14—C15—C16	175 (3)	C64B—C65—C66—C67	154 (6)
C35—C14—C15—C16	−9 (7)	C64A—C65—C66—C67	−142 (6)
C11—C10—C15—C14	−1 (5)	C52—C51—C69A—C70A	10 (9)
C9—C10—C15—C14	−174 (3)	C50—C51—C69A—C70A	−168 (4)
C11—C10—C15—C16	−179 (2)	C69B—C51—C69A—C70A	144 (100)
C9—C10—C15—C16	9 (3)	C51—C69A—C70A—C71A	−172 (7)
C9—N4—C16—N1^i	−173.4 (19)	C69A—C70A—C71A—C72	174 (7)
Ni1—N4—C16—N1^i	14 (3)	C52—C51—C69B—C70B	1 (16)
C9—N4—C16—C15	5 (3)	C69A—C51—C69B—C70B	−48 (92)
Ni1—N4—C16—C15	−168.2 (17)	C50—C51—C69B—C70B	178 (6)
C14—C15—C16—N1^i	−8 (5)	C51—C69B—C70B—C71B	163 (11)
C10—C15—C16—N1^i	169 (2)	C69B—C70B—C71B—C72	−175 (11)
C14—C15—C16—N4	174 (4)	C70B—C71B—C72—C73	−162 (8)
C10—C15—C16—N4	−9 (3)	C70B—C71B—C72—C71A	−84 (51)
C4—C3A—C17A—C18A	−1 (9)	C70A—C71A—C72—C73	178 (5)
C2A—C3A—C17A—C18A	170 (7)	C70A—C71A—C72—C71B	74 (43)
C3A—C17A—C18A—C19A	−175 (6)	C71B—C72—C73—C74	177 (8)
C17A—C18A—C19A—C20	173 (7)	C71A—C72—C73—C74	174 (6)
C4—C3B—C17B—C18B	−6 (13)	C55—C54—C75A—C76A	165 (3)
C2B—C3B—C17B—C18B	172 (6)	C53—C54—C75A—C76A	−33 (4)
C3B—C17B—C18B—C19B	−174 (6)	C75B—C54—C75A—C76A	42 (4)
C17B—C18B—C19B—C20	−166 (7)	C54—C75A—C76A—C77	180 (3)
C18A—C19A—C20—C21	177 (6)	C55—C54—C75B—C76B	−135 (4)
C18A—C19A—C20—C19B	−130 (19)	C53—C54—C75B—C76B	67 (5)
C18B—C19B—C20—C21	174 (5)	C75A—C54—C75B—C76B	−52 (4)
C18B—C19B—C20—C19A	37 (11)	C54—C75B—C76B—C77	166 (4)
C19A—C20—C21—C22	43 (9)	C75B—C76B—C77—C78	134 (4)
C19B—C20—C21—C22	26 (8)	C75B—C76B—C77—C76A	48 (4)
C5—C6—C23—C24	−78 (4)	C75A—C76A—C77—C78	−164 (3)
C7—C6—C23—C24	107 (3)	C75A—C76A—C77—C76B	−55 (5)
C6—C23—C24—C25	−20 (6)	C76B—C77—C78—C79	157 (4)
C23—C24—C25—C26	−170 (4)	C76A—C77—C78—C79	−174 (3)
C24—C25—C26—C27	−177 (5)	C77—C78—C79—C80	161 (4)

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

(man353)

Crystal data

C80H112N8Ni	F(000) = 5408
Mr = 1244.49	Dx = 1.128 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.6879 Å
a = 26.9247 (9) Å	Cell parameters from 1137 reflections
b = 33.391 (3) Å	θ = 1.6–16.1°
c = 19.1056 (12) Å	µ = 0.31 mm^−1
β = 121.471 (1)°	T = 353 K
V = 14650.2 (15) Å^3	Needle, green
Z = 8	0.9 × 0.06 × 0.01 mm

Data collection

Siemens SMART diffractometer	3544 independent reflections
Radiation source: Daresbury SRS Station 9.8	939 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.249
ω scans	θmax = 15.6°, θmin = 1.7°
Absorption correction: multi-scan SADABS	h = −20→20
Tmin = 0.45, Tmax = 0.93	k = −25→23
10633 measured reflections	l = −14→14

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)] = 0.155	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.434	H atoms treated by a mixture of independent and constrained refinement
S = 0.96	w = 1/[σ^2(Fo^2) + (0.20P)^2] where P = (Fo^2 + 2Fc^2)/3
3544 reflections	(Δ/σ)max = 0.004
776 parameters	Δρmax = 0.31 e Å^−3
1125 restraints	Δρmin = −0.30 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	Occ. (<1)
Ni1	0.2500	0.2500	0.5000	0.138 (3)
N1	0.1459 (12)	0.2937 (11)	0.5081 (16)	0.129 (10)
N3	0.1821 (13)	0.1634 (8)	0.4585 (14)	0.112 (8)
N4	0.2648 (15)	0.1987 (14)	0.4760 (19)	0.161 (9)
N2A	0.177 (6)	0.2362 (15)	0.485 (11)	0.111 (15)*	0.50
C1A	0.127 (4)	0.254 (3)	0.478 (6)	0.112 (14)*	0.50
C2A	0.083 (3)	0.2301 (15)	0.475 (6)	0.116 (15)*	0.50
C3A	0.036 (3)	0.2502 (13)	0.469 (8)	0.143 (15)*	0.50
N2B	0.180 (6)	0.2353 (15)	0.479 (10)	0.102 (14)*	0.50
C1B	0.144 (3)	0.257 (3)	0.498 (6)	0.095 (15)*	0.50
C2B	0.092 (3)	0.2342 (13)	0.463 (7)	0.123 (14)*	0.50
C3B	0.041 (3)	0.2457 (16)	0.458 (8)	0.145 (15)*	0.50
C4	−0.0002 (16)	0.2171 (12)	0.449 (2)	0.172 (12)
H4	−0.0397	0.2220	0.4254	0.206*
C5	0.0172 (16)	0.1778 (12)	0.460 (2)	0.156 (11)
H5	−0.0072	0.1590	0.4630	0.187*
C6	0.062 (2)	0.1660 (13)	0.467 (3)	0.159 (10)
C7	0.1031 (18)	0.1932 (11)	0.4668 (19)	0.126 (9)
C8	0.1600 (17)	0.1960 (10)	0.471 (2)	0.114 (8)
C9	0.234 (2)	0.1659 (16)	0.470 (2)	0.146 (9)
C10	0.2494 (18)	0.1321 (15)	0.443 (2)	0.148 (8)
C11	0.2297 (17)	0.0914 (14)	0.424 (2)	0.163 (10)
C12	0.2606 (19)	0.0658 (13)	0.404 (2)	0.190 (12)
H12	0.2494	0.0392	0.3917	0.228*
C13	0.305 (2)	0.0793 (16)	0.403 (3)	0.209 (12)
H13	0.3208	0.0599	0.3851	0.251*
C14	0.335 (2)	0.1137 (17)	0.422 (3)	0.215 (11)
C15	0.3035 (19)	0.1447 (16)	0.444 (2)	0.159 (9)
C16	0.310 (2)	0.1835 (17)	0.470 (2)	0.141 (8)
C17A	0.015 (3)	0.2924 (19)	0.447 (6)	0.158 (19)*	0.50
H17A	0.0384	0.3002	0.4234	0.190*	0.50
H17B	0.0360	0.3039	0.5012	0.190*	0.50
C18A	−0.032 (3)	0.324 (2)	0.405 (4)	0.21 (2)*	0.50
H18A	−0.0171	0.3458	0.3885	0.246*	0.50
H18B	−0.0645	0.3122	0.3560	0.246*	0.50
C19A	−0.0540 (18)	0.340 (2)	0.457 (4)	0.23 (2)*	0.50
H19A	−0.0342	0.3651	0.4811	0.276*	0.50
H19B	−0.0438	0.3215	0.5014	0.276*	0.50
C17B	0.021 (3)	0.287 (2)	0.467 (6)	0.153 (19)*	0.50
H17C	0.0332	0.3052	0.4401	0.184*	0.50
H17D	0.0440	0.2929	0.5254	0.184*	0.50
C18B	−0.041 (2)	0.2968 (13)	0.439 (4)	0.157 (19)*	0.50
H18C	−0.0662	0.2829	0.3877	0.189*	0.50
H18D	−0.0497	0.2861	0.4789	0.189*	0.50
C19B	−0.059 (2)	0.3403 (14)	0.426 (6)	0.216 (19)*	0.50
H19C	−0.0577	0.3502	0.3791	0.259*	0.50
H19D	−0.0304	0.3555	0.4738	0.259*	0.50
C20	−0.1187 (15)	0.3474 (11)	0.412 (3)	0.294 (18)
H20A	−0.1345	0.3416	0.3545	0.353*
H20B	−0.1354	0.3281	0.4320	0.353*
C21	−0.140 (2)	0.3875 (13)	0.418 (3)	0.35 (2)
H21A	−0.1175	0.3956	0.4746	0.424*
H21B	−0.1798	0.3848	0.4024	0.424*
C22	−0.137 (3)	0.4211 (14)	0.368 (4)	0.41 (3)
H22A	−0.1560	0.4442	0.3720	0.612*
H22B	−0.1553	0.4130	0.3112	0.612*
H22C	−0.0966	0.4276	0.3878	0.612*
C23	0.0764 (16)	0.1237 (11)	0.459 (2)	0.209 (13)
H23A	0.0421	0.1115	0.4136	0.251*
H23B	0.1063	0.1242	0.4456	0.251*
C24	0.097 (2)	0.0975 (12)	0.532 (2)	0.291 (19)
H24A	0.0627	0.0847	0.5267	0.349*
H24B	0.1202	0.0765	0.5283	0.349*
C25	0.131 (2)	0.1142 (12)	0.616 (2)	0.31 (2)
H25A	0.1089	0.1356	0.6220	0.374*
H25B	0.1670	0.1253	0.6254	0.374*
C26	0.144 (3)	0.0822 (13)	0.679 (2)	0.34 (2)
H26A	0.1072	0.0712	0.6688	0.403*
H26B	0.1650	0.0607	0.6718	0.403*
C27	0.178 (3)	0.0964 (14)	0.766 (2)	0.36 (2)
H27A	0.1581	0.1183	0.7742	0.433*
H27B	0.2160	0.1061	0.7784	0.433*
C28	0.186 (3)	0.0618 (17)	0.823 (3)	0.44 (3)
H28A	0.2035	0.0715	0.8781	0.660*
H28B	0.2115	0.0420	0.8209	0.660*
H28C	0.1492	0.0499	0.8057	0.660*
C29A	0.1771 (19)	0.078 (4)	0.426 (7)	0.183 (18)*	0.50
H29A	0.1559	0.0585	0.3828	0.219*	0.50
H29B	0.1518	0.1008	0.4148	0.219*	0.50
C30A	0.192 (3)	0.059 (2)	0.507 (5)	0.24 (2)*	0.50
H30A	0.2048	0.0803	0.5488	0.285*	0.50
H30B	0.1567	0.0476	0.5015	0.285*	0.50
C29B	0.1752 (19)	0.074 (3)	0.415 (7)	0.182 (17)*	0.50
H29C	0.1616	0.0895	0.4444	0.218*	0.50
H29D	0.1445	0.0720	0.3576	0.218*	0.50
C30B	0.194 (4)	0.038 (3)	0.448 (3)	0.24 (2)*	0.50
H30C	0.2079	0.0258	0.4158	0.283*	0.50
H30D	0.1590	0.0237	0.4355	0.283*	0.50
C31	0.238 (2)	0.0278 (16)	0.536 (3)	0.279 (17)
C32A	0.233 (3)	0.011 (2)	0.605 (4)	0.36 (2)*	0.50
H32A	0.1936	0.0023	0.5842	0.428*	0.50
H32B	0.2434	0.0311	0.6463	0.428*	0.50
C32B	0.233 (3)	0.011 (2)	0.605 (4)	0.36 (2)*	0.50
H32C	0.1936	0.0023	0.5842	0.428*	0.50
H32D	0.2434	0.0311	0.6463	0.428*	0.50
C33	0.274 (2)	−0.0245 (13)	0.641 (3)	0.380 (19)
H33A	0.2512	−0.0486	0.6310	0.456*
H33B	0.2953	−0.0275	0.6131	0.456*
C34	0.317 (2)	−0.021 (2)	0.732 (3)	0.47 (3)
H34A	0.3302	0.0061	0.7450	0.698*
H34B	0.3499	−0.0382	0.7466	0.698*
H34C	0.2990	−0.0291	0.7613	0.698*
C35	0.3805 (18)	0.1343 (15)	0.411 (3)	0.254 (14)
H35A	0.4186	0.1261	0.4556	0.305*
H35B	0.3773	0.1630	0.4161	0.305*
C36	0.3768 (17)	0.1262 (19)	0.331 (2)	0.301 (16)
H36A	0.3605	0.0997	0.3118	0.361*
H36B	0.3502	0.1453	0.2903	0.361*
C37	0.4335 (17)	0.128 (2)	0.335 (2)	0.339 (17)
H37A	0.4565	0.1052	0.3643	0.406*
H37B	0.4543	0.1519	0.3665	0.406*
C38	0.4295 (17)	0.130 (2)	0.252 (3)	0.38 (2)
H38A	0.4501	0.1539	0.2503	0.452*
H38B	0.4476	0.1069	0.2450	0.452*
C39	0.3659 (19)	0.133 (3)	0.183 (3)	0.46 (3)
H39A	0.3453	0.1102	0.1890	0.549*
H39B	0.3491	0.1570	0.1897	0.549*
C40	0.356 (3)	0.132 (3)	0.097 (3)	0.52 (4)*
H40A	0.3168	0.1224	0.0594	0.774*
H40B	0.3832	0.1142	0.0958	0.774*
H40C	0.3600	0.1583	0.0818	0.774*
Ni2	0.0000	−0.2098 (2)	0.7500	0.114 (3)
N5	0.0000	−0.1139 (11)	0.7500	0.127 (11)
N7	0.1229 (11)	−0.2111 (12)	0.7575 (18)	0.129 (8)
N8	0.0533 (11)	−0.2470 (8)	0.7616 (12)	0.091 (5)
N9	0.0000	−0.3037 (12)	0.7500	0.105 (10)
N6	0.0478 (10)	−0.1716 (7)	0.7464 (13)	0.085 (6)
C41	0.0415 (17)	−0.1313 (12)	0.745 (2)	0.129 (8)
C42	0.0790 (18)	−0.1136 (13)	0.723 (2)	0.141 (8)
C43	0.0797 (15)	−0.0736 (12)	0.704 (2)	0.164 (9)
C44	0.1211 (18)	−0.0633 (13)	0.685 (3)	0.182 (11)
H44	0.1243	−0.0370	0.6721	0.219*
C45	0.1599 (17)	−0.0944 (14)	0.686 (3)	0.181 (10)
H45	0.1862	−0.0876	0.6706	0.217*
C46	0.1590 (19)	−0.1333 (13)	0.709 (3)	0.174 (10)
C47	0.1154 (17)	−0.1426 (13)	0.723 (2)	0.138 (8)
C48	0.1017 (16)	−0.1773 (14)	0.748 (2)	0.108 (7)
C49	0.1113 (18)	−0.2443 (13)	0.776 (2)	0.103 (10)*
C50	0.1386 (18)	−0.2796 (13)	0.7907 (19)	0.123 (8)
C51	0.1953 (16)	−0.2906 (11)	0.8078 (19)	0.113 (8)
C52	0.2112 (16)	−0.3273 (11)	0.829 (2)	0.129 (10)
H52	0.2464	−0.3354	0.8355	0.155*
C53	0.1788 (17)	−0.3566 (12)	0.844 (2)	0.154 (12)
H53	0.1971	−0.3804	0.8702	0.185*
C54	0.1155 (17)	−0.3503 (12)	0.819 (2)	0.145 (10)
C55	0.1045 (16)	−0.3100 (13)	0.799 (2)	0.126 (9)
C56	0.0501 (16)	−0.2882 (12)	0.773 (2)	0.116 (8)
C57	0.0436 (16)	−0.0387 (10)	0.702 (2)	0.190 (12)
H57A	0.0682	−0.0213	0.7482	0.228*
H57B	0.0131	−0.0488	0.7102	0.228*
C58	0.0158 (17)	−0.0140 (12)	0.625 (2)	0.222 (15)
H58A	−0.0073	−0.0312	0.5776	0.267*
H58B	0.0458	−0.0017	0.6183	0.267*
C59	−0.023 (2)	0.0181 (12)	0.628 (2)	0.253 (16)
H59A	−0.0536	0.0054	0.6310	0.303*
H59B	0.0003	0.0339	0.6769	0.303*
C60	−0.049 (2)	0.0459 (13)	0.554 (2)	0.34 (2)
H60A	−0.0770	0.0312	0.5056	0.414*
H60B	−0.0192	0.0562	0.5462	0.414*
C61	−0.0800 (17)	0.0803 (14)	0.568 (3)	0.39 (3)
H61A	−0.1061	0.0700	0.5842	0.469*
H61B	−0.1030	0.0950	0.5169	0.469*
C62	−0.036 (3)	0.1078 (18)	0.633 (4)	0.45 (4)
H62A	−0.0548	0.1311	0.6374	0.682*
H62B	−0.0074	0.1156	0.6196	0.682*
H62C	−0.0163	0.0940	0.6852	0.682*
C63	0.2003 (16)	−0.1621 (13)	0.705 (3)	0.222 (12)
H63A	0.2377	−0.1554	0.7534	0.266*
H63B	0.1897	−0.1878	0.7178	0.266*
C64A	0.216 (2)	−0.172 (3)	0.643 (3)	0.29 (2)*	0.40
H64A	0.2406	−0.1958	0.6629	0.352*	0.40
H64B	0.2390	−0.1506	0.6420	0.352*	0.40
C64B	0.161 (2)	−0.183 (2)	0.626 (3)	0.28 (2)*	0.60
H64C	0.1224	−0.1729	0.6067	0.333*	0.60
H64D	0.1616	−0.2108	0.6389	0.333*	0.60
C65	0.169 (2)	−0.1811 (12)	0.554 (3)	0.343 (18)
H65A	0.1725	−0.1619	0.5183	0.411*
H65B	0.1309	−0.1782	0.5465	0.411*
C66	0.176 (3)	−0.2234 (13)	0.530 (3)	0.40 (2)
H66A	0.2161	−0.2321	0.5676	0.482*
H66B	0.1510	−0.2413	0.5381	0.482*
C67	0.163 (3)	−0.2276 (19)	0.443 (3)	0.48 (3)*
H67A	0.1207	−0.2262	0.4060	0.574*
H67B	0.1757	−0.2535	0.4366	0.574*
C68	0.192 (5)	−0.195 (3)	0.422 (5)	0.68 (6)*
H68A	0.1633	−0.1813	0.3731	1.025*
H68B	0.2211	−0.2062	0.4143	1.025*
H68C	0.2097	−0.1757	0.4666	1.025*
C69A	0.233 (2)	−0.2594 (16)	0.802 (5)	0.142 (17)*	0.60
H69A	0.2448	−0.2395	0.8450	0.171*	0.60
H69B	0.2123	−0.2461	0.7494	0.171*	0.60
C70A	0.286 (4)	−0.2810 (19)	0.812 (9)	0.197 (19)*	0.60
H70A	0.3102	−0.2900	0.8687	0.236*	0.60
H70B	0.2736	−0.3044	0.7772	0.236*	0.60
C71A	0.322 (5)	−0.254 (2)	0.791 (13)	0.268 (19)*	0.60
H71A	0.3350	−0.2311	0.8272	0.322*	0.60
H71B	0.2975	−0.2447	0.7352	0.322*	0.60
C69B	0.224 (3)	−0.262 (2)	0.778 (8)	0.149 (18)*	0.40
H69C	0.2311	−0.2366	0.8055	0.178*	0.40
H69D	0.1994	−0.2583	0.7195	0.178*	0.40
C70B	0.281 (5)	−0.282 (3)	0.800 (14)	0.20 (2)*	0.40
H70C	0.2992	−0.2928	0.8549	0.243*	0.40
H70D	0.2723	−0.3047	0.7627	0.243*	0.40
C71B	0.323 (7)	−0.2544 (19)	0.794 (19)	0.27 (2)*	0.40
H71C	0.3370	−0.2349	0.8379	0.325*	0.40
H71D	0.3023	−0.2401	0.7423	0.325*	0.40
C72	0.3747 (16)	−0.2765 (11)	0.800 (3)	0.299 (16)
H72A	0.3972	−0.2878	0.8547	0.358*
H72B	0.3611	−0.2985	0.7611	0.358*
C73	0.4133 (18)	−0.2496 (14)	0.785 (4)	0.36 (2)
H73A	0.4162	−0.2239	0.8106	0.430*
H73B	0.3950	−0.2453	0.7268	0.430*
C74	0.4746 (18)	−0.2660 (19)	0.819 (4)	0.45 (3)
H74A	0.4978	−0.2460	0.8127	0.679*
H74B	0.4726	−0.2895	0.7884	0.679*
H74C	0.4919	−0.2726	0.8756	0.679*
C75A	0.079 (2)	−0.3741 (12)	0.844 (4)	0.154 (16)*	0.60
H75A	0.0869	−0.3646	0.8963	0.184*	0.60
H75B	0.0383	−0.3699	0.8036	0.184*	0.60
C76A	0.093 (3)	−0.4183 (13)	0.850 (5)	0.238 (18)*	0.60
H76A	0.1339	−0.4224	0.8877	0.286*	0.60
H76B	0.0833	−0.4280	0.7962	0.286*	0.60
C75B	0.076 (3)	−0.386 (2)	0.804 (4)	0.163 (18)*	0.40
H75C	0.0700	−0.3999	0.7555	0.195*	0.40
H75D	0.0390	−0.3762	0.7928	0.195*	0.40
C76B	0.101 (2)	−0.4144 (18)	0.875 (5)	0.23 (2)*	0.40
H76C	0.1206	−0.3988	0.9256	0.278*	0.40
H76D	0.1311	−0.4304	0.8742	0.278*	0.40
C77	0.0581 (17)	−0.4425 (10)	0.878 (3)	0.266 (15)
H77A	0.0650	−0.4321	0.9299	0.319*
H77B	0.0167	−0.4408	0.8379	0.319*
C78	0.0784 (19)	−0.4858 (10)	0.889 (4)	0.34 (2)
H78A	0.0796	−0.4931	0.8403	0.406*
H78B	0.1181	−0.4868	0.9350	0.406*
C79	0.044 (2)	−0.5176 (11)	0.901 (4)	0.38 (3)
H79A	0.0237	−0.5345	0.8532	0.457*
H79B	0.0697	−0.5342	0.9480	0.457*
C80	0.000 (3)	−0.497 (2)	0.917 (5)	0.49 (3)
H80A	−0.0347	−0.5132	0.8938	0.739*
H80B	−0.0095	−0.4713	0.8911	0.739*
H80C	0.0163	−0.4943	0.9746	0.739*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.134 (7)	0.172 (8)	0.113 (5)	−0.035 (6)	0.068 (5)	0.019 (6)
N1	0.113 (19)	0.14 (2)	0.093 (17)	−0.046 (18)	0.024 (15)	0.023 (18)
N3	0.106 (17)	0.109 (18)	0.096 (16)	−0.006 (15)	0.037 (15)	0.029 (16)
N4	0.13 (2)	0.199 (14)	0.15 (2)	−0.058 (16)	0.066 (18)	−0.05 (2)
C4	0.15 (2)	0.20 (2)	0.17 (2)	0.038 (19)	0.082 (17)	0.09 (2)
C5	0.11 (2)	0.18 (2)	0.15 (2)	−0.01 (2)	0.05 (2)	0.03 (2)
C6	0.13 (2)	0.167 (18)	0.18 (2)	−0.024 (16)	0.09 (2)	0.00 (2)
C7	0.130 (16)	0.128 (18)	0.121 (17)	0.013 (13)	0.066 (15)	0.038 (16)
C8	0.129 (14)	0.099 (17)	0.114 (17)	0.015 (11)	0.062 (14)	0.073 (16)
C9	0.108 (19)	0.174 (13)	0.14 (2)	−0.025 (17)	0.052 (18)	−0.01 (2)
C10	0.130 (19)	0.179 (15)	0.13 (2)	−0.027 (16)	0.068 (16)	−0.01 (2)
C11	0.150 (19)	0.178 (15)	0.154 (19)	−0.033 (16)	0.074 (16)	−0.019 (18)
C12	0.13 (3)	0.20 (2)	0.20 (3)	−0.02 (2)	0.05 (2)	−0.05 (2)
C13	0.13 (3)	0.22 (2)	0.24 (3)	−0.01 (2)	0.08 (2)	−0.06 (2)
C14	0.13 (2)	0.24 (2)	0.26 (2)	−0.028 (18)	0.095 (18)	−0.07 (2)
C15	0.13 (2)	0.20 (2)	0.14 (2)	−0.037 (17)	0.071 (17)	−0.02 (2)
C16	0.14 (2)	0.21 (2)	0.08 (2)	−0.051 (16)	0.06 (2)	−0.02 (2)
C20	0.29 (3)	0.30 (3)	0.29 (3)	0.18 (2)	0.15 (2)	0.13 (2)
C21	0.37 (4)	0.27 (3)	0.34 (4)	0.16 (3)	0.13 (3)	0.10 (3)
C22	0.50 (6)	0.27 (4)	0.34 (6)	0.09 (5)	0.14 (5)	0.07 (4)
C23	0.13 (2)	0.149 (18)	0.31 (3)	−0.04 (2)	0.09 (2)	0.00 (2)
C24	0.24 (3)	0.18 (2)	0.33 (3)	−0.03 (3)	0.07 (3)	0.03 (2)
C25	0.28 (3)	0.23 (3)	0.32 (3)	−0.04 (3)	0.09 (3)	0.03 (2)
C26	0.31 (4)	0.27 (4)	0.34 (3)	−0.09 (3)	0.11 (3)	0.04 (3)
C27	0.36 (4)	0.31 (4)	0.34 (3)	−0.08 (4)	0.13 (4)	0.04 (3)
C28	0.42 (6)	0.39 (6)	0.38 (4)	−0.06 (5)	0.12 (5)	0.12 (4)
C31	0.31 (2)	0.30 (2)	0.29 (2)	0.095 (19)	0.197 (19)	0.128 (17)
C33	0.41 (3)	0.43 (3)	0.42 (3)	0.27 (2)	0.29 (3)	0.26 (2)
C34	0.50 (6)	0.47 (6)	0.45 (4)	0.11 (5)	0.26 (4)	0.18 (5)
C35	0.17 (2)	0.29 (3)	0.34 (3)	−0.03 (2)	0.15 (2)	−0.06 (3)
C36	0.28 (3)	0.34 (3)	0.33 (3)	−0.02 (3)	0.19 (2)	−0.01 (3)
C37	0.34 (3)	0.41 (4)	0.38 (3)	−0.03 (3)	0.26 (3)	0.00 (3)
C38	0.41 (4)	0.45 (4)	0.35 (4)	−0.02 (4)	0.26 (3)	0.00 (4)
C39	0.46 (4)	0.47 (4)	0.40 (3)	0.00 (4)	0.19 (3)	−0.01 (4)
Ni2	0.066 (5)	0.132 (6)	0.147 (6)	0.000	0.058 (4)	0.000
N5	0.11 (3)	0.09 (2)	0.18 (3)	0.000	0.08 (2)	0.000
N7	0.092 (16)	0.140 (14)	0.166 (19)	0.009 (13)	0.075 (14)	−0.01 (2)
N8	0.081 (13)	0.120 (11)	0.057 (12)	0.002 (10)	0.025 (10)	−0.017 (17)
N9	0.104 (19)	0.12 (2)	0.07 (2)	0.000	0.03 (2)	0.000
N6	0.075 (14)	0.116 (10)	0.071 (13)	−0.014 (11)	0.043 (12)	−0.039 (16)
C41	0.10 (2)	0.119 (11)	0.17 (2)	−0.017 (14)	0.073 (16)	−0.03 (2)
C42	0.13 (2)	0.125 (13)	0.18 (2)	−0.051 (14)	0.089 (16)	−0.054 (19)
C43	0.15 (2)	0.136 (15)	0.23 (2)	−0.044 (15)	0.118 (17)	−0.042 (19)
C44	0.14 (3)	0.17 (2)	0.25 (3)	−0.059 (17)	0.11 (2)	−0.03 (2)
C45	0.12 (2)	0.19 (2)	0.26 (3)	−0.053 (18)	0.12 (2)	−0.01 (2)
C46	0.12 (2)	0.18 (2)	0.25 (2)	−0.052 (17)	0.117 (17)	−0.02 (2)
C47	0.089 (19)	0.135 (15)	0.19 (2)	−0.052 (14)	0.077 (16)	−0.039 (19)
C48	0.074 (17)	0.132 (14)	0.127 (18)	−0.023 (14)	0.058 (15)	−0.03 (2)
C50	0.115 (15)	0.144 (15)	0.105 (17)	0.036 (13)	0.053 (16)	−0.003 (18)
C51	0.139 (15)	0.122 (18)	0.092 (16)	0.035 (15)	0.070 (15)	−0.035 (17)
C52	0.14 (2)	0.12 (2)	0.11 (2)	0.030 (16)	0.056 (17)	−0.04 (2)
C53	0.14 (2)	0.15 (2)	0.14 (2)	0.040 (17)	0.05 (2)	0.02 (2)
C54	0.143 (17)	0.147 (14)	0.121 (18)	0.029 (13)	0.052 (16)	0.007 (17)
C55	0.109 (16)	0.132 (15)	0.100 (18)	0.018 (12)	0.028 (16)	−0.017 (19)
C56	0.097 (16)	0.122 (12)	0.091 (18)	−0.001 (11)	0.022 (18)	−0.01 (2)
C57	0.20 (3)	0.138 (19)	0.27 (3)	−0.031 (16)	0.15 (2)	−0.04 (2)
C58	0.22 (3)	0.20 (3)	0.27 (3)	0.023 (19)	0.14 (3)	−0.02 (2)
C59	0.23 (3)	0.25 (3)	0.32 (3)	0.05 (2)	0.18 (3)	0.00 (2)
C60	0.33 (4)	0.28 (3)	0.36 (4)	0.10 (3)	0.14 (3)	0.04 (3)
C61	0.38 (4)	0.31 (4)	0.40 (4)	0.13 (3)	0.15 (3)	0.01 (3)
C62	0.46 (6)	0.38 (6)	0.45 (6)	0.08 (5)	0.18 (5)	−0.06 (4)
C63	0.14 (2)	0.23 (2)	0.35 (2)	−0.010 (16)	0.163 (19)	0.02 (2)
C65	0.38 (3)	0.37 (3)	0.33 (2)	0.19 (2)	0.23 (2)	0.15 (2)
C66	0.44 (3)	0.42 (3)	0.40 (3)	0.12 (3)	0.26 (3)	0.03 (3)
C72	0.31 (2)	0.35 (3)	0.34 (3)	0.22 (2)	0.25 (2)	0.18 (2)
C73	0.33 (3)	0.40 (4)	0.43 (4)	0.15 (3)	0.26 (3)	0.14 (3)
C74	0.32 (4)	0.59 (7)	0.55 (6)	0.13 (4)	0.30 (4)	−0.01 (5)
C77	0.25 (2)	0.29 (2)	0.31 (2)	0.17 (2)	0.18 (2)	0.21 (2)
C78	0.33 (3)	0.25 (3)	0.39 (3)	0.12 (3)	0.16 (3)	0.17 (3)
C79	0.36 (4)	0.30 (3)	0.43 (4)	0.07 (3)	0.17 (3)	0.16 (4)
C80	0.40 (6)	0.55 (7)	0.55 (6)	0.04 (5)	0.26 (5)	0.08 (6)

Geometric parameters (Å, º)

Ni1—N4	1.87 (5)	C40—H40B	0.9600
Ni1—N2A	1.89 (9)	C40—H40C	0.9600
Ni1—N2B	1.78 (9)	Ni2—N8	1.82 (3)
N1—C1B	1.24 (9)	Ni2—N6	1.84 (2)
N1—C16^i	1.29 (4)	N5—C41	1.31 (4)
N1—C1A	1.44 (10)	N5—C41^ii	1.31 (4)
N3—C9	1.30 (4)	N7—C48	1.23 (4)
N3—C8	1.32 (4)	N7—C49	1.25 (4)
N4—C9	1.34 (5)	N8—C56	1.40 (4)
N4—C16	1.37 (5)	N8—C49	1.44 (4)
N2A—C1A	1.39 (2)	N9—C56	1.29 (3)
N2A—C8	1.40 (2)	N9—C56^ii	1.29 (3)
C1A—C2A	1.40 (2)	N6—C41	1.35 (4)
C2A—C3A	1.38 (2)	N6—C48	1.45 (4)
C2A—C7	1.38 (2)	C41—C42	1.40 (4)
C3A—C4	1.39 (2)	C42—C47	1.38 (4)
C3A—C17A	1.50 (2)	C42—C43	1.39 (5)
N2B—C8	1.40 (2)	C43—C44	1.38 (4)
N2B—C1B	1.40 (9)	C43—C57	1.510 (5)
C1B—C2B	1.41 (2)	C44—C45	1.46 (5)
C2B—C7	1.39 (2)	C44—H44	0.9300
C2B—C3B	1.40 (2)	C45—C46	1.38 (5)
C3B—C4	1.40 (2)	C45—H45	0.9300
C3B—C17B	1.50 (2)	C46—C47	1.36 (4)
C4—C5	1.37 (2)	C46—C63	1.50 (2)
C4—H4	0.9300	C47—C48	1.37 (4)
C5—C6	1.20 (4)	C49—C50	1.34 (4)
C5—H5	0.9300	C50—C55	1.43 (4)
C6—C7	1.44 (5)	C50—C51	1.43 (4)
C6—C23	1.50 (2)	C51—C52	1.29 (4)
C7—C8	1.50 (4)	C51—C69A	1.50 (2)
C9—C10	1.38 (5)	C51—C69B	1.50 (2)
C10—C11	1.44 (5)	C52—C53	1.44 (4)
C10—C15	1.52 (4)	C52—H52	0.9300
C11—C12	1.38 (2)	C53—C54	1.52 (4)
C11—C29B	1.50 (2)	C53—H53	0.9300
C11—C29A	1.50 (2)	C54—C55	1.39 (4)
C12—C13	1.29 (5)	C54—C75B	1.51 (2)
C12—H12	0.9300	C54—C75A	1.51 (2)
C13—C14	1.34 (5)	C55—C56	1.47 (4)
C13—H13	0.9300	C57—C58	1.510 (5)
C14—C35	1.51 (2)	C57—H57A	0.9700
C14—C15	1.53 (5)	C57—H57B	0.9700
C15—C16	1.37 (5)	C58—C59	1.510 (5)
C17A—C18A	1.51 (2)	C58—H58A	0.9700
C17A—H17A	0.9700	C58—H58B	0.9700
C17A—H17B	0.9700	C59—C60	1.509 (5)
C18A—C19A	1.49 (2)	C59—H59A	0.9700
C18A—H18A	0.9700	C59—H59B	0.9700
C18A—H18B	0.9700	C60—C61	1.511 (5)
C19A—C20	1.51 (2)	C60—H60A	0.9700
C19A—H19A	0.9700	C60—H60B	0.9700
C19A—H19B	0.9700	C61—C62	1.511 (5)
C17B—C18B	1.51 (2)	C61—H61A	0.9700
C17B—H17C	0.9700	C61—H61B	0.9700
C17B—H17D	0.9700	C62—H62A	0.9600
C18B—C19B	1.51 (2)	C62—H62B	0.9600
C18B—H18C	0.9700	C62—H62C	0.9600
C18B—H18D	0.9700	C63—C64B	1.48 (2)
C19B—C20	1.51 (2)	C63—C64A	1.50 (2)
C19B—H19C	0.9700	C63—H63A	0.9700
C19B—H19D	0.9700	C63—H63B	0.9700
C20—C21	1.47 (2)	C64A—C65	1.52 (2)
C20—H20A	0.9700	C64A—H64A	0.9700
C20—H20B	0.9700	C64A—H64B	0.9700
C21—C22	1.50 (2)	C64B—C65	1.50 (2)
C21—H21A	0.9700	C64B—H64C	0.9700
C21—H21B	0.9700	C64B—H64D	0.9700
C22—H22A	0.9600	C65—C66	1.526 (15)
C22—H22B	0.9600	C65—H65A	0.9700
C22—H22C	0.9600	C65—H65B	0.9700
C23—C24	1.482 (19)	C66—C67	1.51 (2)
C23—H23A	0.9700	C66—H66A	0.9700
C23—H23B	0.9700	C66—H66B	0.9700
C24—C25	1.48 (2)	C67—C68	1.53 (2)
C24—H24A	0.9700	C67—H67A	0.9700
C24—H24B	0.9700	C67—H67B	0.9700
C25—C26	1.51 (2)	C68—H68A	0.9600
C25—H25A	0.9700	C68—H68B	0.9600
C25—H25B	0.9700	C68—H68C	0.9600
C26—C27	1.50 (2)	C69A—C70A	1.52 (2)
C26—H26A	0.9700	C69A—H69A	0.9700
C26—H26B	0.9700	C69A—H69B	0.9700
C27—C28	1.52 (2)	C70A—C71A	1.51 (2)
C27—H27A	0.9700	C70A—H70A	0.9700
C27—H27B	0.9700	C70A—H70B	0.9700
C28—H28A	0.9600	C71A—C72	1.54 (2)
C28—H28B	0.9600	C71A—H71A	0.9700
C28—H28C	0.9600	C71A—H71B	0.9700
C29A—C30A	1.52 (2)	C69B—C70B	1.52 (2)
C29A—H29A	0.9700	C69B—H69C	0.9700
C29A—H29B	0.9700	C69B—H69D	0.9700
C30A—C31	1.51 (2)	C70B—C71B	1.51 (2)
C30A—H30A	0.9700	C70B—H70C	0.9700
C30A—H30B	0.9700	C70B—H70D	0.9700
C29B—C30B	1.32 (12)	C71B—C72	1.53 (2)
C29B—H29C	0.9700	C71B—H71C	0.9700
C29B—H29D	0.9700	C71B—H71D	0.9700
C30B—C31	1.50 (2)	C72—C73	1.51 (2)
C30B—H30C	0.9700	C72—H72A	0.9700
C30B—H30D	0.9700	C72—H72B	0.9700
C31—C32B	1.50 (2)	C73—C74	1.53 (2)
C31—C32A	1.50 (2)	C73—H73A	0.9700
C32A—C33	1.51 (2)	C73—H73B	0.9700
C32A—H32A	0.9700	C74—H74A	0.9600
C32A—H32B	0.9700	C74—H74B	0.9600
C32B—C33	1.51 (2)	C74—H74C	0.9600
C32B—H32C	0.9700	C75A—C76A	1.51 (2)
C32B—H32D	0.9700	C75A—H75A	0.9700
C33—C34	1.50 (2)	C75A—H75B	0.9700
C33—H33A	0.9700	C76A—C77	1.53 (2)
C33—H33B	0.9700	C76A—H76A	0.9700
C34—H34A	0.9600	C76A—H76B	0.9700
C34—H34B	0.9600	C75B—C76B	1.51 (2)
C34—H34C	0.9600	C75B—H75C	0.9700
C35—C36	1.51 (2)	C75B—H75D	0.9700
C35—H35A	0.9700	C76B—C77	1.52 (2)
C35—H35B	0.9700	C76B—H76C	0.9700
C36—C37	1.49 (2)	C76B—H76D	0.9700
C36—H36A	0.9700	C77—C78	1.52 (2)
C36—H36B	0.9700	C77—H77A	0.9700
C37—C38	1.529 (19)	C77—H77B	0.9700
C37—H37A	0.9700	C78—C79	1.52 (2)
C37—H37B	0.9700	C78—H78A	0.9700
C38—C39	1.52 (2)	C78—H78B	0.9700
C38—H38A	0.9700	C79—C80	1.52 (2)
C38—H38B	0.9700	C79—H79A	0.9700
C39—C40	1.52 (2)	C79—H79B	0.9700
C39—H39A	0.9700	C80—H80A	0.9600
C39—H39B	0.9700	C80—H80B	0.9600
C40—H40A	0.9600	C80—H80C	0.9600
N2B^i—Ni1—N2B	180 (3)	C38—C39—H39A	108.5
N2B^i—Ni1—N4	88 (2)	C40—C39—H39B	108.5
N2B—Ni1—N4	92 (2)	C38—C39—H39B	108.5
N2B^i—Ni1—N4^i	92 (2)	H39A—C39—H39B	107.5
N2B—Ni1—N4^i	88 (2)	C39—C40—H40A	109.5
N4—Ni1—N4^i	180 (2)	C39—C40—H40B	109.5
N2B^i—Ni1—N2A^i	4 (8)	H40A—C40—H40B	109.5
N2B—Ni1—N2A^i	176 (8)	C39—C40—H40C	109.5
N4—Ni1—N2A^i	85 (2)	H40A—C40—H40C	109.5
N4^i—Ni1—N2A^i	95 (2)	H40B—C40—H40C	109.5
N2B^i—Ni1—N2A	176 (8)	N8^ii—Ni2—N8	94.0 (18)
N2B—Ni1—N2A	4 (8)	N8^ii—Ni2—N6^ii	87.5 (11)
N4—Ni1—N2A	95 (2)	N8—Ni2—N6^ii	172.2 (9)
N4^i—Ni1—N2A	85 (2)	N8^ii—Ni2—N6	172.2 (9)
N2A^i—Ni1—N2A	180.000 (8)	N8—Ni2—N6	87.5 (11)
C1B—N1—C16^i	126 (6)	N6^ii—Ni2—N6	92.1 (16)
C1B—N1—C1A	16 (7)	C41—N5—C41^ii	127 (5)
C16^i—N1—C1A	138 (5)	C48—N7—C49	134 (4)
C9—N3—C8	118 (4)	C56—N8—C49	100 (3)
C9—N4—C16	103 (6)	C56—N8—Ni2	125 (3)
C9—N4—Ni1	125 (4)	C49—N8—Ni2	133 (3)
C16—N4—Ni1	132 (4)	C56—N9—C56^ii	133 (6)
C1A—N2A—C8	101 (8)	C41—N6—C48	104 (3)
C1A—N2A—Ni1	141 (4)	C41—N6—Ni2	128 (3)
C8—N2A—Ni1	118 (6)	C48—N6—Ni2	128 (3)
N2A—C1A—C2A	121 (8)	N5—C41—N6	123 (4)
N2A—C1A—N1	104 (5)	N5—C41—C42	127 (4)
C2A—C1A—N1	130 (8)	N6—C41—C42	109 (4)
C3A—C2A—C7	144 (7)	C47—C42—C43	124 (4)
C3A—C2A—C1A	117 (6)	C47—C42—C41	109 (5)
C7—C2A—C1A	98 (7)	C43—C42—C41	127 (5)
C2A—C3A—C4	97 (6)	C44—C43—C42	116 (4)
C2A—C3A—C17A	133 (5)	C44—C43—C57	114 (4)
C4—C3A—C17A	124 (6)	C42—C43—C57	130 (4)
C8—N2B—C1B	104 (7)	C43—C44—C45	119 (4)
C8—N2B—Ni1	126 (7)	C43—C44—H44	120.5
C1B—N2B—Ni1	126 (5)	C45—C44—H44	120.5
N1—C1B—N2B	125 (7)	C46—C45—C44	123 (4)
N1—C1B—C2B	124 (7)	C46—C45—H45	118.6
N2B—C1B—C2B	104 (8)	C44—C45—H45	118.6
C7—C2B—C3B	117 (6)	C47—C46—C45	116 (4)
C7—C2B—C1B	112 (7)	C47—C46—C63	127 (4)
C3B—C2B—C1B	126 (6)	C45—C46—C63	117 (4)
C2B—C3B—C4	121 (5)	C46—C47—C48	132 (5)
C2B—C3B—C17B	130 (4)	C46—C47—C42	122 (5)
C4—C3B—C17B	110 (6)	C48—C47—C42	106 (4)
C5—C4—C3A	126 (4)	N7—C48—C47	130 (5)
C5—C4—C3B	117 (5)	N7—C48—N6	120 (4)
C3A—C4—C3B	13 (7)	C47—C48—N6	109 (4)
C5—C4—H4	117.2	N7—C49—C50	131 (5)
C3A—C4—H4	117.2	N7—C49—N8	114 (4)
C3B—C4—H4	124.6	C50—C49—N8	114 (4)
C6—C5—C4	125 (5)	C49—C50—C55	110 (4)
C6—C5—H5	117.7	C49—C50—C51	133 (5)
C4—C5—H5	117.7	C55—C50—C51	117 (4)
C5—C6—C7	121 (5)	C52—C51—C50	117 (4)
C5—C6—C23	127 (5)	C52—C51—C69A	124 (4)
C7—C6—C23	111 (4)	C50—C51—C69A	119 (4)
C2A—C7—C2B	18 (6)	C52—C51—C69B	124 (4)
C2A—C7—C6	102 (5)	C50—C51—C69B	117 (4)
C2B—C7—C6	119 (5)	C69A—C51—C69B	15 (8)
C2A—C7—C8	113 (5)	C51—C52—C53	125 (4)
C2B—C7—C8	97 (4)	C51—C52—H52	117.4
C6—C7—C8	144 (4)	C53—C52—H52	117.4
N3—C8—N2B	128 (5)	C52—C53—C54	123 (4)
N3—C8—N2A	134 (6)	C52—C53—H53	118.7
N2B—C8—N2A	7 (8)	C54—C53—H53	118.7
N3—C8—C7	119 (3)	C55—C54—C75B	133 (5)
N2B—C8—C7	113 (6)	C55—C54—C75A	121 (4)
N2A—C8—C7	107 (5)	C75B—C54—C75A	32 (4)
N3—C9—N4	129 (5)	C55—C54—C53	105 (3)
N3—C9—C10	113 (5)	C75B—C54—C53	120 (5)
N4—C9—C10	114 (5)	C75A—C54—C53	129 (4)
C9—C10—C11	137 (5)	C54—C55—C50	132 (4)
C9—C10—C15	104 (5)	C54—C55—C56	127 (4)
C11—C10—C15	119 (4)	C50—C55—C56	101 (4)
C12—C11—C10	118 (4)	N9—C56—N8	119 (4)
C12—C11—C29B	115 (7)	N9—C56—C55	127 (4)
C10—C11—C29B	127 (7)	N8—C56—C55	114 (4)
C12—C11—C29A	122 (7)	C43—C57—C58	115 (3)
C10—C11—C29A	120 (7)	C43—C57—H57A	108.5
C29B—C11—C29A	9 (10)	C58—C57—H57A	108.5
C13—C12—C11	119 (5)	C43—C57—H57B	108.5
C13—C12—H12	120.3	C58—C57—H57B	108.5
C11—C12—H12	120.3	H57A—C57—H57B	107.5
C12—C13—C14	137 (6)	C57—C58—C59	110 (2)
C12—C13—H13	111.6	C57—C58—H58A	109.6
C14—C13—H13	111.6	C59—C58—H58A	109.6
C13—C14—C35	141 (6)	C57—C58—H58B	109.6
C13—C14—C15	108 (4)	C59—C58—H58B	109.6
C35—C14—C15	109 (4)	H58A—C58—H58B	108.1
C16—C15—C10	101 (5)	C60—C59—C58	114 (2)
C16—C15—C14	140 (5)	C60—C59—H59A	108.7
C10—C15—C14	119 (4)	C58—C59—H59A	108.7
N1^i—C16—C15	126 (6)	C60—C59—H59B	108.7
N1^i—C16—N4	118 (5)	C58—C59—H59B	108.7
C15—C16—N4	116 (6)	H59A—C59—H59B	107.6
C3A—C17A—C18A	153 (8)	C59—C60—C61	111 (2)
C3A—C17A—H17A	98.3	C59—C60—H60A	109.5
C18A—C17A—H17A	98.3	C61—C60—H60A	109.5
C3A—C17A—H17B	98.3	C59—C60—H60B	109.5
C18A—C17A—H17B	98.3	C61—C60—H60B	109.5
H17A—C17A—H17B	103.8	H60A—C60—H60B	108.1
C19A—C18A—C17A	115 (3)	C60—C61—C62	110 (3)
C19A—C18A—H18A	108.5	C60—C61—H61A	109.7
C17A—C18A—H18A	108.5	C62—C61—H61A	109.7
C19A—C18A—H18B	108.5	C60—C61—H61B	109.7
C17A—C18A—H18B	108.5	C62—C61—H61B	109.7
H18A—C18A—H18B	107.5	H61A—C61—H61B	108.2
C18A—C19A—C20	115 (3)	C61—C62—H62A	109.5
C18A—C19A—H19A	108.5	C61—C62—H62B	109.5
C20—C19A—H19A	108.5	H62A—C62—H62B	109.5
C18A—C19A—H19B	108.5	C61—C62—H62C	109.5
C20—C19A—H19B	108.5	H62A—C62—H62C	109.5
H19A—C19A—H19B	107.5	H62B—C62—H62C	109.5
C3B—C17B—C18B	124 (6)	C64B—C63—C64A	54 (3)
C3B—C17B—H17C	106.4	C64B—C63—C46	102 (4)
C18B—C17B—H17C	106.4	C64A—C63—C46	135 (5)
C3B—C17B—H17D	106.4	C64B—C63—H63A	154.7
C18B—C17B—H17D	106.4	C64A—C63—H63A	103.4
H17C—C17B—H17D	106.5	C46—C63—H63A	103.4
C19B—C18B—C17B	118 (3)	C64B—C63—H63B	72.7
C19B—C18B—H18C	107.8	C64A—C63—H63B	103.4
C17B—C18B—H18C	107.8	C46—C63—H63B	103.4
C19B—C18B—H18D	107.8	H63A—C63—H63B	105.2
C17B—C18B—H18D	107.8	C63—C64A—C65	122 (3)
H18C—C18B—H18D	107.1	C63—C64A—H64A	106.8
C18B—C19B—C20	113 (3)	C65—C64A—H64A	106.8
C18B—C19B—H19C	109.0	C63—C64A—H64B	106.8
C20—C19B—H19C	109.0	C65—C64A—H64B	106.8
C18B—C19B—H19D	109.0	H64A—C64A—H64B	106.7
C20—C19B—H19D	109.0	C63—C64B—C65	124 (3)
H19C—C19B—H19D	107.8	C63—C64B—H64C	106.3
C21—C20—C19A	118 (3)	C65—C64B—H64C	106.3
C21—C20—C19B	123 (3)	C63—C64B—H64D	106.3
C19A—C20—C19B	20 (5)	C65—C64B—H64D	106.3
C21—C20—H20A	107.7	H64C—C64B—H64D	106.4
C19A—C20—H20A	107.7	C64B—C65—C64A	54 (3)
C19B—C20—H20A	88.0	C64B—C65—C66	110 (3)
C21—C20—H20B	107.7	C64A—C65—C66	110 (3)
C19A—C20—H20B	107.7	C64B—C65—H65A	140.8
C19B—C20—H20B	119.8	C64A—C65—H65A	109.6
H20A—C20—H20B	107.1	C66—C65—H65A	109.6
C20—C21—C22	119 (3)	C64B—C65—H65B	59.3
C20—C21—H21A	107.5	C64A—C65—H65B	109.6
C22—C21—H21A	107.5	C66—C65—H65B	109.6
C20—C21—H21B	107.5	H65A—C65—H65B	108.1
C22—C21—H21B	107.5	C67—C66—C65	114 (3)
H21A—C21—H21B	107.0	C67—C66—H66A	108.7
C21—C22—H22A	109.5	C65—C66—H66A	108.7
C21—C22—H22B	109.5	C67—C66—H66B	108.7
H22A—C22—H22B	109.5	C65—C66—H66B	108.7
C21—C22—H22C	109.5	H66A—C66—H66B	107.6
H22A—C22—H22C	109.5	C66—C67—C68	111 (3)
H22B—C22—H22C	109.5	C66—C67—H67A	109.4
C24—C23—C6	117 (4)	C68—C67—H67A	109.4
C24—C23—H23A	108.1	C66—C67—H67B	109.4
C6—C23—H23A	108.1	C68—C67—H67B	109.4
C24—C23—H23B	108.1	H67A—C67—H67B	108.0
C6—C23—H23B	108.1	C67—C68—H68A	109.5
H23A—C23—H23B	107.3	C67—C68—H68B	109.5
C25—C24—C23	121 (3)	H68A—C68—H68B	109.5
C25—C24—H24A	107.1	C67—C68—H68C	109.5
C23—C24—H24A	107.1	H68A—C68—H68C	109.5
C25—C24—H24B	107.1	H68B—C68—H68C	109.5
C23—C24—H24B	107.1	C51—C69A—C70A	107 (4)
H24A—C24—H24B	106.8	C51—C69A—H69A	110.4
C24—C25—C26	111 (3)	C70A—C69A—H69A	110.4
C24—C25—H25A	109.5	C51—C69A—H69B	110.4
C26—C25—H25A	109.5	C70A—C69A—H69B	110.4
C24—C25—H25B	109.5	H69A—C69A—H69B	108.6
C26—C25—H25B	109.5	C71A—C70A—C69A	112 (3)
H25A—C25—H25B	108.1	C71A—C70A—H70A	109.3
C27—C26—C25	114 (3)	C69A—C70A—H70A	109.3
C27—C26—H26A	108.7	C71A—C70A—H70B	109.3
C25—C26—H26A	108.7	C69A—C70A—H70B	109.3
C27—C26—H26B	108.7	H70A—C70A—H70B	108.0
C25—C26—H26B	108.7	C70A—C71A—C72	111 (3)
H26A—C26—H26B	107.6	C70A—C71A—H71A	109.4
C26—C27—C28	109 (3)	C72—C71A—H71A	109.4
C26—C27—H27A	109.9	C70A—C71A—H71B	109.3
C28—C27—H27A	109.9	C72—C71A—H71B	109.3
C26—C27—H27B	109.9	H71A—C71A—H71B	108.0
C28—C27—H27B	109.9	C51—C69B—C70B	105 (4)
H27A—C27—H27B	108.3	C51—C69B—H69C	110.6
C27—C28—H28A	109.5	C70B—C69B—H69C	110.6
C27—C28—H28B	109.5	C51—C69B—H69D	110.6
H28A—C28—H28B	109.5	C70B—C69B—H69D	110.6
C27—C28—H28C	109.5	H69C—C69B—H69D	108.8
H28A—C28—H28C	109.5	C71B—C70B—C69B	114 (3)
H28B—C28—H28C	109.5	C71B—C70B—H70C	108.9
C11—C29A—C30A	114 (5)	C69B—C70B—H70C	108.9
C11—C29A—H29A	108.8	C71B—C70B—H70D	108.8
C30A—C29A—H29A	108.8	C69B—C70B—H70D	108.9
C11—C29A—H29B	108.8	H70C—C70B—H70D	107.7
C30A—C29A—H29B	108.8	C70B—C71B—C72	113 (3)
H29A—C29A—H29B	107.7	C70B—C71B—H71C	109.0
C31—C30A—C29A	112 (3)	C72—C71B—H71C	109.0
C31—C30A—H30A	109.2	C70B—C71B—H71D	109.1
C29A—C30A—H30A	109.2	C72—C71B—H71D	109.1
C31—C30A—H30B	109.2	H71C—C71B—H71D	107.8
C29A—C30A—H30B	109.2	C73—C72—C71B	113 (3)
H30A—C30A—H30B	107.9	C73—C72—C71A	112 (3)
C30B—C29B—C11	101 (6)	C71B—C72—C71A	2 (10)
C30B—C29B—H29C	111.6	C73—C72—H72A	109.1
C11—C29B—H29C	111.6	C71B—C72—H72A	107.4
C30B—C29B—H29D	111.6	C71A—C72—H72A	109.1
C11—C29B—H29D	111.6	C73—C72—H72B	109.1
H29C—C29B—H29D	109.4	C71B—C72—H72B	110.2
C29B—C30B—C31	129 (10)	C71A—C72—H72B	109.1
C29B—C30B—H30C	105.1	H72A—C72—H72B	107.9
C31—C30B—H30C	105.1	C72—C73—C74	114 (3)
C29B—C30B—H30D	105.1	C72—C73—H73A	108.7
C31—C30B—H30D	105.1	C74—C73—H73A	108.7
H30C—C30B—H30D	105.9	C72—C73—H73B	108.7
C32B—C31—C32A	0 (7)	C74—C73—H73B	108.7
C32B—C31—C30B	133 (6)	H73A—C73—H73B	107.6
C32A—C31—C30B	133 (6)	C73—C74—H74A	109.5
C32B—C31—C30A	98 (4)	C73—C74—H74B	109.5
C32A—C31—C30A	98 (4)	H74A—C74—H74B	109.5
C30B—C31—C30A	54 (4)	C73—C74—H74C	109.5
C31—C32A—C33	109 (3)	H74A—C74—H74C	109.5
C31—C32A—H32A	109.9	H74B—C74—H74C	109.5
C33—C32A—H32A	109.9	C76A—C75A—C54	112 (3)
C31—C32A—H32B	109.9	C76A—C75A—H75A	109.3
C33—C32A—H32B	109.9	C54—C75A—H75A	109.3
H32A—C32A—H32B	108.3	C76A—C75A—H75B	109.3
C31—C32B—C33	109 (3)	C54—C75A—H75B	109.3
C31—C32B—H32C	109.9	H75A—C75A—H75B	107.9
C33—C32B—H32C	109.9	C75A—C76A—C77	112 (3)
C31—C32B—H32D	109.9	C75A—C76A—H76A	109.2
C33—C32B—H32D	109.9	C77—C76A—H76A	109.2
H32C—C32B—H32D	108.3	C75A—C76A—H76B	109.2
C34—C33—C32A	114 (3)	C77—C76A—H76B	109.2
C34—C33—C32B	114 (3)	H76A—C76A—H76B	107.9
C32A—C33—C32B	0 (6)	C54—C75B—C76B	113 (4)
C34—C33—H33A	108.7	C54—C75B—H75C	109.1
C32A—C33—H33A	108.7	C76B—C75B—H75C	109.1
C32B—C33—H33A	108.7	C54—C75B—H75D	109.1
C34—C33—H33B	108.7	C76B—C75B—H75D	109.1
C32A—C33—H33B	108.7	H75C—C75B—H75D	107.8
C32B—C33—H33B	108.7	C75B—C76B—C77	116 (3)
H33A—C33—H33B	107.6	C75B—C76B—H76C	108.3
C33—C34—H34A	109.5	C77—C76B—H76C	108.3
C33—C34—H34B	109.5	C75B—C76B—H76D	108.3
H34A—C34—H34B	109.5	C77—C76B—H76D	108.3
C33—C34—H34C	109.5	H76C—C76B—H76D	107.4
H34A—C34—H34C	109.5	C78—C77—C76B	111 (3)
H34B—C34—H34C	109.5	C78—C77—C76A	108 (2)
C14—C35—C36	115 (4)	C76B—C77—C76A	17 (5)
C14—C35—H35A	108.5	C78—C77—H77A	110.2
C36—C35—H35A	108.5	C76B—C77—H77A	94.2
C14—C35—H35B	108.5	C76A—C77—H77A	110.2
C36—C35—H35B	108.5	C78—C77—H77B	110.2
H35A—C35—H35B	107.5	C76B—C77—H77B	121.4
C37—C36—C35	115 (3)	C76A—C77—H77B	110.2
C37—C36—H36A	108.6	H77A—C77—H77B	108.5
C35—C36—H36A	108.6	C79—C78—C77	118 (3)
C37—C36—H36B	108.6	C79—C78—H78A	107.7
C35—C36—H36B	108.6	C77—C78—H78A	107.7
H36A—C36—H36B	107.6	C79—C78—H78B	107.7
C36—C37—C38	116 (3)	C77—C78—H78B	107.7
C36—C37—H37A	108.4	H78A—C78—H78B	107.1
C38—C37—H37A	108.4	C80—C79—C78	109 (3)
C36—C37—H37B	108.4	C80—C79—H79A	109.9
C38—C37—H37B	108.4	C78—C79—H79A	109.9
H37A—C37—H37B	107.5	C80—C79—H79B	109.9
C39—C38—C37	110 (2)	C78—C79—H79B	109.9
C39—C38—H38A	109.8	H79A—C79—H79B	108.3
C37—C38—H38A	109.8	C79—C80—H80A	109.5
C39—C38—H38B	109.8	C79—C80—H80B	109.5
C37—C38—H38B	109.8	H80A—C80—H80B	109.5
H38A—C38—H38B	108.2	C79—C80—H80C	109.5
C40—C39—C38	115 (3)	H80A—C80—H80C	109.5
C40—C39—H39A	108.5	H80B—C80—H80C	109.5

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