Crystal structure of 2¹⁰,2²⁰-bis­(2,6-di­chloro­phen­yl)-4,7,12,15-tetra­oxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cyclo­hepta­deca­phane-9-yne di­chloro­methane monosolvate

In the crystal structure of the title compound, the Ni^II cations in the two unique complexes are coordinated in a square-planar coordination environment by the N atoms of a porphyrin mol­ecule.

Key indicators

• Single-crystal X-ray study
• T = 170 K
• Mean [sigma](C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.040
• wR factor = 0.106
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Datablock: I


Alert level B
PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L=    0.600       1145 Report

Alert level C
PLAT220_ALERT_2_C Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
PLAT244_ALERT_4_C Low    'Solvent' Ueq as Compared to Neighbors of       C121 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including      Cl23      0.140 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including      Cl21      0.105 Check
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3       ..CL62     .       2.86 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H13      ..CL64     .       2.89 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H31      ..CL63     .       2.95 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H41A     ..CL1      .       2.94 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H44A     ..CL3      .       2.91 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H63      ..CL2      .       2.87 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H10F     ..N64      .       2.67 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20B     ..O62      .       2.65 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H20A     ..CL2      .       2.90 Ang.
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         31 Note

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          4 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...          7 Report
PLAT012_ALERT_1_G N.O.K.   _shelx_res_checksum Found in CIF ......     Please Check
PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem         n         85 %Fit
PLAT112_ALERT_2_G ADDSYM Detects New (Pseudo) Symm. Elem         c         85 %Fit
PLAT113_ALERT_2_G ADDSYM Suggests Possible Pseudo/New  Space Group       Pccn Check
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records          2 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ni1      --N3       .        7.9 s.u.
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Ni2      --N63      .        6.7 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of Cl24       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Cl25       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H20C       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H20D       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H20E       Constrained at        0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of H20F       Constrained at        0.5 Check
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )        33% Note
PLAT794_ALERT_5_G Tentative Bond Valency for Ni1       (II)      .       2.08 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Ni2       (II)      .       2.07 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         11 Note
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed ..          ! Info
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         74 Note
PLAT931_ALERT_5_G CIFcalcFCF  Twin Law ( 0 0 1)         Est.d BASF       0.56 Check
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          1 Note

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

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


checkCIF publication errors

Alert level A
PUBL023_ALERT_1_A There is a mismatched ^ on line 415
              azanonacyclo[20.9.9.2^10,13^.1^23,26^.1^28,31^.1^32,35^.1^37,40^.0^2,\
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C
PUBL023_ALERT_1_A There is a mismatched ^ on line 416
              7^.0^16,21^]hexatetraconta-1(31),2,4,6,10,12,16,18,20,22,24,26,28(43),29,32,\
              If you require a ^ then it should be escaped
              with a \, i.e. \^
              Otherwise there must be a matching closing ~, e.g. ^12^C

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

---

Computing details

Data collection: X-AREA (Stoe, 2008); cell refinement: X-AREA (Stoe, 2008); data reduction: X-AREA (Stoe, 2008); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).

2¹⁰,2²⁰-Bis(2,6-dichlorophenyl)-4,7,12,15-tetraoxa-2(5,15)-nickel(II)porpyhrina-1,3(1,2)-dibenzena-cycloheptadecaphane-9-yne dichloromethane monosolvate

Crystal data

[Ni(C52H34Cl4N4O4)]·CH2Cl2	F(000) = 4352
Mr = 1064.27	Dx = 1.511 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 15.4185 (3) Å	Cell parameters from 41412 reflections
b = 24.9658 (4) Å	θ = 1.3–26.3°
c = 24.3053 (5) Å	µ = 0.81 mm^−1
β = 90.039 (2)°	T = 170 K
V = 9356.0 (3) Å^3	Block, colorless
Z = 8	0.2 × 0.1 × 0.1 mm

Data collection

STOE IPDS-2 diffractometer	14957 reflections with I > 2σ(I)
ω scans	Rint = 0.031
Absorption correction: numerical (X-RED and X-SHAPE; Stoe, 2008)	θmax = 26.0°, θmin = 1.3°
Tmin = 0.761, Tmax = 0.956	h = −19→18
40366 measured reflections	k = −24→30
17160 independent reflections	l = −29→29

Refinement

Refinement on F^2	11 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.040	H-atom parameters constrained
wR(F^2) = 0.106	w = 1/[σ^2(Fo^2) + (0.0618P)^2 + 2.2115P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
17160 reflections	Δρmax = 0.33 e Å^−3
1235 parameters	Δρmin = −0.47 e Å^−3

Special details

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

Refinement. Refined as a two-component twin

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ni1	0.24928 (3)	0.25134 (2)	0.26878 (2)	0.02680 (7)
N1	0.14001 (16)	0.28997 (9)	0.26571 (10)	0.0302 (5)
N2	0.31155 (16)	0.31894 (10)	0.26754 (10)	0.0302 (5)
N3	0.35862 (17)	0.21240 (9)	0.26968 (10)	0.0308 (5)
N4	0.18696 (16)	0.18408 (9)	0.27290 (10)	0.0285 (5)
C1	0.05825 (19)	0.26855 (12)	0.25630 (12)	0.0308 (6)
C2	−0.0048 (2)	0.31073 (13)	0.25185 (16)	0.0411 (8)
H2	−0.0649	0.3065	0.2443	0.049*
C3	0.0370 (2)	0.35723 (13)	0.26038 (16)	0.0428 (8)
H3	0.0116	0.3919	0.2613	0.051*
C4	0.1273 (2)	0.34470 (12)	0.26785 (14)	0.0354 (7)
C5	0.1908 (2)	0.38252 (12)	0.27332 (13)	0.0332 (6)
C6	0.2782 (2)	0.36993 (11)	0.27325 (13)	0.0311 (6)
C7	0.3457 (2)	0.40930 (12)	0.27256 (13)	0.0367 (7)
H7	0.3392	0.4469	0.2767	0.044*
C8	0.4204 (2)	0.38231 (12)	0.26489 (13)	0.0354 (7)
H8	0.4767	0.3976	0.2622	0.043*
C9	0.4003 (2)	0.32695 (12)	0.26163 (12)	0.0296 (6)
C10	0.4611 (2)	0.28666 (11)	0.25454 (11)	0.0293 (6)
C11	0.44087 (19)	0.23311 (12)	0.26037 (12)	0.0300 (6)
C12	0.5036 (2)	0.19079 (12)	0.26001 (13)	0.0347 (7)
H12	0.5641	0.1946	0.2539	0.042*
C13	0.4616 (2)	0.14506 (12)	0.26979 (14)	0.0369 (7)
H13	0.4868	0.1104	0.2725	0.044*
C14	0.3714 (2)	0.15796 (11)	0.27553 (12)	0.0315 (6)
C15	0.3073 (2)	0.12056 (12)	0.28372 (12)	0.0320 (6)
C16	0.2203 (2)	0.13335 (12)	0.28290 (13)	0.0319 (6)
C17	0.1521 (2)	0.09519 (12)	0.28682 (14)	0.0388 (7)
H17	0.1584	0.0582	0.2953	0.047*
C18	0.0771 (2)	0.12098 (13)	0.27631 (14)	0.0383 (7)
H18	0.0209	0.1054	0.2751	0.046*
C19	0.09797 (19)	0.17605 (11)	0.26736 (12)	0.0289 (6)
C20	0.0380 (2)	0.21514 (12)	0.25569 (12)	0.0301 (6)
C21	0.1653 (2)	0.44041 (12)	0.27483 (14)	0.0377 (7)
C22	0.1512 (2)	0.46951 (13)	0.22672 (14)	0.0422 (7)
C23	0.1272 (2)	0.52349 (14)	0.22740 (17)	0.0491 (9)
H23	0.1170	0.5422	0.1940	0.059*
C24	0.1187 (2)	0.54901 (13)	0.27698 (17)	0.0497 (9)
H24	0.1037	0.5859	0.2779	0.060*
C25	0.1317 (2)	0.52170 (14)	0.32562 (17)	0.0484 (9)
H25	0.1259	0.5396	0.3599	0.058*
C26	0.1533 (2)	0.46822 (13)	0.32392 (14)	0.0412 (7)
Cl1	0.16340 (8)	0.43857 (4)	0.16324 (4)	0.0563 (2)
Cl2	0.16756 (6)	0.43497 (4)	0.38603 (4)	0.0505 (2)
C27	0.3319 (2)	0.06291 (12)	0.28745 (13)	0.0365 (7)
C28	0.3439 (2)	0.03165 (13)	0.24050 (14)	0.0409 (7)
C29	0.3660 (2)	−0.02217 (14)	0.24273 (17)	0.0491 (9)
H29	0.3729	−0.0423	0.2098	0.059*
C30	0.3777 (3)	−0.04601 (14)	0.29318 (18)	0.0526 (9)
H30	0.3917	−0.0830	0.2951	0.063*
Cl3	0.32728 (7)	0.06013 (4)	0.17628 (4)	0.0533 (2)
Cl4	0.33567 (7)	0.07334 (4)	0.39818 (4)	0.0495 (2)
C31	0.3694 (3)	−0.01668 (15)	0.34109 (17)	0.0503 (9)
H31	0.3788	−0.0330	0.3759	0.060*
C32	0.3469 (2)	0.03720 (13)	0.33737 (14)	0.0411 (7)
C33	0.5523 (2)	0.30039 (11)	0.24001 (12)	0.0298 (6)
C34	0.5750 (2)	0.30439 (12)	0.18438 (12)	0.0330 (6)
C35	0.6602 (2)	0.31347 (13)	0.16862 (13)	0.0389 (7)
H35	0.6751	0.3157	0.1308	0.047*
C36	0.7234 (2)	0.31929 (14)	0.20875 (15)	0.0426 (8)
H36	0.7819	0.3255	0.1982	0.051*
C37	0.7024 (2)	0.31612 (14)	0.26365 (15)	0.0404 (8)
H37	0.7461	0.3203	0.2909	0.048*
C38	0.6166 (2)	0.30675 (13)	0.27920 (13)	0.0370 (7)
H38	0.6022	0.3047	0.3171	0.044*
O1	0.50746 (15)	0.29602 (10)	0.14863 (9)	0.0425 (5)
C39	0.5211 (2)	0.30663 (14)	0.09100 (13)	0.0425 (7)
H39A	0.5679	0.2835	0.0763	0.051*
H39B	0.5375	0.3446	0.0853	0.051*
C40	0.4359 (2)	0.29438 (15)	0.06273 (13)	0.0437 (8)
H40A	0.4455	0.2933	0.0225	0.052*
H40B	0.4158	0.2585	0.0744	0.052*
O2	0.37005 (18)	0.33245 (10)	0.07449 (11)	0.0511 (6)
C41	0.3192 (3)	0.32122 (17)	0.12233 (17)	0.0572 (10)
H41A	0.2766	0.3504	0.1274	0.069*
H41B	0.3579	0.3211	0.1549	0.069*
C42	0.2724 (2)	0.26985 (19)	0.12020 (15)	0.0516 (9)
C43	0.2349 (3)	0.22824 (19)	0.12060 (15)	0.0537 (10)
C44	0.1872 (3)	0.17769 (18)	0.12289 (17)	0.0567 (10)
H44A	0.2293	0.1482	0.1282	0.068*
H44B	0.1487	0.1784	0.1554	0.068*
O3	0.13625 (19)	0.16618 (11)	0.07557 (11)	0.0546 (7)
C45	0.0686 (3)	0.20342 (16)	0.06519 (14)	0.0501 (9)
H45A	0.0590	0.2056	0.0250	0.060*
H45B	0.0874	0.2392	0.0779	0.060*
C46	−0.0155 (2)	0.18981 (15)	0.09243 (13)	0.0434 (8)
H46A	−0.0617	0.2145	0.0800	0.052*
H46B	−0.0329	0.1527	0.0831	0.052*
O4	−0.00242 (17)	0.19490 (12)	0.15017 (9)	0.0495 (6)
C47	−0.0711 (2)	0.19042 (13)	0.18528 (13)	0.0345 (7)
C48	−0.0520 (2)	0.19920 (11)	0.24058 (12)	0.0304 (6)
C49	−0.1191 (2)	0.19650 (13)	0.27843 (13)	0.0369 (7)
H49	−0.1071	0.2034	0.3161	0.044*
C50	−0.2035 (2)	0.18396 (14)	0.26289 (16)	0.0431 (8)
H50	−0.2484	0.1817	0.2895	0.052*
C51	−0.2204 (2)	0.17487 (14)	0.20814 (15)	0.0420 (8)
H51	−0.2779	0.1666	0.1969	0.050*
C52	−0.1556 (2)	0.17752 (14)	0.16936 (14)	0.0420 (8)
H52	−0.1683	0.1706	0.1318	0.050*
Ni2	0.74995 (3)	0.25519 (2)	0.41082 (2)	0.02937 (8)
N61	0.86334 (16)	0.28973 (10)	0.40890 (10)	0.0322 (5)
N62	0.69334 (17)	0.32495 (10)	0.41138 (11)	0.0321 (5)
N63	0.63757 (17)	0.22047 (10)	0.41061 (10)	0.0328 (5)
N64	0.80643 (16)	0.18579 (10)	0.41152 (11)	0.0319 (5)
C61	0.9442 (2)	0.26678 (13)	0.41747 (12)	0.0338 (6)
C62	1.0102 (2)	0.30699 (13)	0.41504 (14)	0.0402 (7)
H62	1.0705	0.3016	0.4208	0.048*
C63	0.9715 (2)	0.35343 (13)	0.40313 (15)	0.0408 (7)
H63	0.9995	0.3868	0.3972	0.049*
C64	0.8795 (2)	0.34357 (12)	0.40094 (13)	0.0375 (7)
C65	0.8191 (2)	0.38379 (13)	0.39767 (13)	0.0376 (7)
C66	0.7308 (2)	0.37489 (12)	0.40373 (13)	0.0365 (7)
C67	0.6674 (2)	0.41587 (13)	0.40759 (14)	0.0407 (7)
H67	0.6772	0.4532	0.4029	0.049*
C68	0.5908 (2)	0.39235 (13)	0.41910 (14)	0.0397 (7)
H68	0.5367	0.4097	0.4247	0.048*
C69	0.6074 (2)	0.33578 (12)	0.42124 (12)	0.0314 (6)
C70	0.5422 (2)	0.29788 (12)	0.42735 (11)	0.0312 (6)
C71	0.5567 (2)	0.24356 (12)	0.41900 (12)	0.0311 (6)
C72	0.4895 (2)	0.20382 (13)	0.41669 (13)	0.0365 (7)
H72	0.4291	0.2096	0.4215	0.044*
C73	0.5285 (2)	0.15698 (13)	0.40640 (14)	0.0401 (7)
H73	0.5006	0.1234	0.4014	0.048*
C74	0.6200 (2)	0.16659 (12)	0.40428 (12)	0.0327 (6)
C75	0.6808 (2)	0.12639 (12)	0.40166 (13)	0.0360 (7)
C76	0.7691 (2)	0.13553 (12)	0.40637 (13)	0.0339 (6)
C77	0.8325 (2)	0.09441 (13)	0.41019 (15)	0.0442 (8)
H77	0.8226	0.0570	0.4067	0.053*
C78	0.9089 (2)	0.11825 (13)	0.41956 (14)	0.0403 (7)
H78	0.9629	0.1006	0.4250	0.048*
C79	0.8949 (2)	0.17514 (12)	0.42001 (13)	0.0334 (7)
C80	0.9587 (2)	0.21276 (13)	0.42617 (12)	0.0338 (7)
C81	0.8505 (2)	0.43988 (13)	0.39072 (17)	0.0479 (8)
C82	0.8732 (3)	0.47116 (18)	0.4364 (2)	0.0709 (13)
C83	0.9044 (3)	0.5245 (2)	0.4290 (3)	0.093 (2)
H83	0.9179	0.5459	0.4602	0.112*
C84	0.9149 (3)	0.5447 (2)	0.3776 (4)	0.096 (2)
H84	0.9360	0.5802	0.3730	0.115*
C85	0.8955 (3)	0.51460 (19)	0.3328 (3)	0.0830 (18)
H85	0.9038	0.5288	0.2969	0.100*
C86	0.8634 (2)	0.46299 (15)	0.33940 (19)	0.0545 (10)
Cl61	0.86279 (11)	0.44509 (7)	0.50187 (6)	0.1077 (6)
Cl62	0.83801 (7)	0.42722 (5)	0.28087 (4)	0.0621 (3)
C87	0.6497 (2)	0.06951 (13)	0.40201 (14)	0.0401 (7)
C88	0.6306 (3)	0.04335 (15)	0.45143 (16)	0.0519 (9)
C89	0.6025 (3)	−0.00944 (16)	0.4535 (2)	0.0643 (11)
H89	0.5908	−0.0261	0.4878	0.077*
C90	0.5920 (3)	−0.03670 (16)	0.4059 (2)	0.0674 (12)
H90	0.5735	−0.0730	0.4071	0.081*
C91	0.6075 (3)	−0.01304 (16)	0.35588 (19)	0.0585 (10)
H91	0.5981	−0.0324	0.3227	0.070*
C92	0.6371 (2)	0.03964 (14)	0.35427 (16)	0.0463 (8)
Cl63	0.64172 (10)	0.07876 (5)	0.51284 (4)	0.0785 (4)
Cl64	0.65929 (7)	0.06863 (4)	0.29109 (4)	0.0528 (2)
C93	0.4529 (2)	0.31578 (12)	0.44239 (12)	0.0335 (6)
C94	0.4346 (2)	0.33259 (13)	0.49596 (13)	0.0382 (7)
C95	0.3510 (2)	0.34853 (15)	0.51069 (14)	0.0480 (8)
H95	0.3396	0.3608	0.5470	0.058*
C96	0.2854 (2)	0.34647 (17)	0.47275 (16)	0.0531 (9)
H96	0.2285	0.3574	0.4829	0.064*
C97	0.3011 (2)	0.32867 (17)	0.41970 (16)	0.0503 (9)
H97	0.2550	0.3265	0.3939	0.060*
C98	0.3843 (2)	0.31399 (15)	0.40444 (14)	0.0435 (8)
H98	0.3951	0.3025	0.3678	0.052*
O61	0.50317 (16)	0.33018 (10)	0.53182 (9)	0.0435 (5)
C99	0.4936 (3)	0.35286 (15)	0.58540 (13)	0.0472 (8)
H99A	0.4428	0.3369	0.6042	0.057*
H99B	0.4844	0.3920	0.5826	0.057*
C100	0.5745 (3)	0.34145 (17)	0.61745 (14)	0.0529 (9)
H10A	0.5628	0.3490	0.6567	0.064*
H10B	0.5876	0.3028	0.6142	0.064*
O62	0.64926 (18)	0.37071 (11)	0.60145 (10)	0.0548 (6)
C101	0.6892 (2)	0.35283 (17)	0.55170 (15)	0.0539 (9)
H10C	0.7373	0.3776	0.5426	0.065*
H10D	0.6460	0.3551	0.5216	0.065*
C102	0.7233 (3)	0.29830 (18)	0.55357 (14)	0.0506 (9)
C103	0.7572 (3)	0.25520 (17)	0.55301 (12)	0.0481 (8)
C104	0.8004 (3)	0.20284 (18)	0.55069 (16)	0.0569 (10)
H10E	0.7564	0.1742	0.5467	0.068*
H10F	0.8393	0.2015	0.5183	0.068*
O63	0.84946 (18)	0.19428 (11)	0.59966 (10)	0.0555 (6)
C105	0.8953 (3)	0.14528 (16)	0.59992 (17)	0.0605 (10)
H10G	0.8657	0.1197	0.5751	0.073*
H10H	0.8941	0.1301	0.6375	0.073*
C106	0.9897 (3)	0.15148 (16)	0.58159 (14)	0.0528 (9)
H10I	1.0208	0.1767	0.6060	0.063*
H10J	1.0198	0.1165	0.5825	0.063*
O64	0.98647 (17)	0.17174 (11)	0.52699 (10)	0.0487 (6)
C107	1.0597 (2)	0.17434 (13)	0.49578 (13)	0.0378 (7)
C108	1.0480 (2)	0.19463 (12)	0.44234 (12)	0.0339 (6)
C109	1.1185 (2)	0.19931 (14)	0.40815 (14)	0.0413 (7)
H109	1.1107	0.2131	0.3720	0.050*
C110	1.2012 (2)	0.18436 (16)	0.42528 (17)	0.0504 (9)
H110	1.2492	0.1869	0.4010	0.061*
C111	1.2117 (2)	0.16596 (16)	0.47788 (15)	0.0495 (9)
H111	1.2682	0.1569	0.4905	0.059*
C112	1.1416 (2)	0.16026 (15)	0.51333 (14)	0.0464 (8)
H112	1.1501	0.1467	0.5495	0.056*
C121	0.6253 (4)	−0.0022 (2)	0.1057 (2)	0.0868 (15)
H20A	0.6495	−0.0380	0.1141	0.104*
H20B	0.6708	0.0247	0.1138	0.104*
Cl21	0.53812 (9)	0.00932 (6)	0.14749 (8)	0.0973 (5)
Cl22	0.59952 (18)	0.00087 (8)	0.03701 (8)	0.1307 (7)
C122	0.1203 (4)	0.4725 (3)	−0.0727 (3)	0.136 (3)
H20C	0.1213	0.4334	−0.0793	0.163*	0.5
H20D	0.1788	0.4866	−0.0813	0.163*	0.5
H20E	0.0923	0.4401	−0.0574	0.163*	0.5
H20F	0.1695	0.4599	−0.0955	0.163*	0.5
Cl23	0.04703 (11)	0.50107 (6)	−0.11682 (8)	0.1000 (5)
Cl24	0.0995 (5)	0.4835 (2)	−0.0065 (3)	0.166 (2)	0.5
Cl25	0.1621 (4)	0.5047 (2)	−0.0210 (2)	0.156 (2)	0.5

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.02661 (14)	0.02566 (15)	0.02813 (14)	−0.00067 (13)	0.0002 (2)	0.00006 (14)
N1	0.0305 (13)	0.0282 (12)	0.0321 (12)	−0.0028 (10)	−0.0010 (10)	−0.0006 (10)
N2	0.0315 (13)	0.0299 (12)	0.0291 (12)	0.0012 (10)	−0.0012 (10)	0.0010 (10)
N3	0.0344 (14)	0.0287 (12)	0.0294 (11)	−0.0041 (10)	−0.0002 (11)	0.0019 (10)
N4	0.0278 (13)	0.0297 (12)	0.0279 (11)	0.0011 (10)	0.0012 (10)	−0.0003 (9)
C1	0.0278 (15)	0.0293 (15)	0.0354 (15)	−0.0002 (12)	−0.0030 (12)	0.0020 (12)
C2	0.0302 (16)	0.0356 (16)	0.058 (2)	0.0035 (14)	−0.0041 (15)	0.0017 (14)
C3	0.0319 (16)	0.0302 (15)	0.066 (2)	0.0035 (13)	−0.0055 (16)	−0.0006 (15)
C4	0.0314 (16)	0.0296 (15)	0.0453 (16)	0.0030 (12)	0.0007 (14)	0.0005 (13)
C5	0.0325 (16)	0.0279 (14)	0.0393 (15)	0.0008 (12)	−0.0012 (13)	0.0010 (12)
C6	0.0340 (16)	0.0234 (13)	0.0359 (15)	−0.0006 (11)	0.0004 (12)	−0.0023 (11)
C7	0.0357 (16)	0.0286 (14)	0.0460 (16)	−0.0025 (12)	0.0010 (14)	−0.0012 (13)
C8	0.0309 (15)	0.0325 (15)	0.0430 (16)	−0.0046 (12)	0.0009 (13)	0.0014 (13)
C9	0.0301 (15)	0.0299 (14)	0.0287 (14)	−0.0028 (12)	−0.0002 (12)	0.0002 (11)
C10	0.0309 (15)	0.0313 (15)	0.0258 (13)	−0.0003 (12)	−0.0020 (12)	0.0003 (11)
C11	0.0279 (14)	0.0314 (15)	0.0308 (14)	−0.0003 (12)	0.0019 (11)	0.0014 (12)
C12	0.0259 (14)	0.0381 (16)	0.0399 (17)	0.0007 (13)	0.0005 (12)	−0.0021 (13)
C13	0.0359 (17)	0.0301 (14)	0.0446 (16)	0.0041 (13)	0.0005 (14)	0.0016 (13)
C14	0.0333 (16)	0.0276 (14)	0.0335 (14)	0.0024 (12)	−0.0019 (12)	0.0021 (11)
C15	0.0328 (16)	0.0285 (14)	0.0347 (15)	0.0024 (12)	−0.0005 (12)	−0.0009 (11)
C16	0.0315 (15)	0.0252 (14)	0.0390 (16)	−0.0028 (11)	0.0001 (12)	0.0019 (11)
C17	0.0366 (16)	0.0280 (14)	0.0518 (18)	−0.0033 (13)	−0.0004 (14)	0.0050 (13)
C18	0.0328 (16)	0.0334 (16)	0.0488 (18)	−0.0043 (13)	−0.0018 (14)	0.0000 (13)
C19	0.0284 (15)	0.0294 (14)	0.0288 (13)	−0.0019 (11)	−0.0017 (12)	−0.0013 (11)
C20	0.0297 (15)	0.0329 (15)	0.0278 (14)	−0.0021 (12)	−0.0040 (12)	−0.0013 (11)
C21	0.0276 (15)	0.0288 (14)	0.0567 (18)	0.0006 (12)	−0.0040 (14)	−0.0033 (13)
C22	0.0386 (17)	0.0334 (16)	0.0546 (19)	0.0008 (13)	−0.0011 (15)	0.0027 (14)
C23	0.0431 (19)	0.0325 (16)	0.072 (2)	0.0043 (14)	−0.0094 (17)	0.0068 (16)
C24	0.0426 (19)	0.0292 (16)	0.077 (3)	0.0029 (14)	−0.0109 (18)	−0.0012 (16)
C25	0.0401 (18)	0.0380 (18)	0.067 (2)	0.0024 (15)	−0.0075 (17)	−0.0158 (16)
C26	0.0321 (16)	0.0386 (17)	0.0528 (18)	0.0007 (13)	−0.0051 (14)	−0.0039 (14)
Cl1	0.0684 (6)	0.0511 (5)	0.0494 (5)	0.0118 (5)	−0.0030 (4)	0.0009 (4)
Cl2	0.0534 (5)	0.0487 (5)	0.0495 (4)	0.0010 (4)	−0.0011 (4)	−0.0020 (4)
C27	0.0292 (16)	0.0316 (15)	0.0488 (16)	0.0001 (12)	0.0006 (13)	0.0025 (13)
C28	0.0373 (16)	0.0344 (16)	0.0510 (18)	0.0019 (13)	0.0018 (15)	0.0009 (14)
C29	0.0429 (19)	0.0334 (16)	0.071 (2)	0.0035 (14)	0.0082 (17)	−0.0045 (16)
C30	0.049 (2)	0.0318 (17)	0.077 (3)	0.0069 (15)	0.0106 (19)	0.0086 (17)
Cl3	0.0653 (6)	0.0467 (5)	0.0480 (4)	0.0107 (4)	−0.0017 (4)	−0.0028 (4)
Cl4	0.0551 (5)	0.0475 (4)	0.0461 (4)	0.0000 (4)	−0.0016 (4)	0.0037 (3)
C31	0.046 (2)	0.0396 (19)	0.066 (2)	0.0040 (16)	0.0001 (17)	0.0157 (16)
C32	0.0329 (16)	0.0379 (17)	0.0525 (18)	0.0024 (14)	0.0012 (14)	0.0082 (14)
C33	0.0298 (15)	0.0282 (14)	0.0314 (14)	−0.0009 (12)	0.0037 (12)	−0.0004 (11)
C34	0.0333 (16)	0.0344 (16)	0.0313 (14)	−0.0022 (12)	0.0000 (12)	−0.0014 (12)
C35	0.0338 (16)	0.0464 (18)	0.0365 (16)	0.0012 (14)	0.0070 (14)	0.0005 (13)
C36	0.0286 (16)	0.0511 (19)	0.0480 (18)	−0.0036 (14)	0.0036 (14)	−0.0012 (15)
C37	0.0317 (17)	0.0500 (19)	0.0393 (17)	−0.0047 (14)	−0.0020 (14)	0.0003 (15)
C38	0.0360 (17)	0.0445 (18)	0.0306 (15)	−0.0040 (14)	0.0000 (13)	0.0013 (13)
O1	0.0329 (12)	0.0675 (16)	0.0270 (10)	−0.0054 (11)	−0.0021 (9)	0.0016 (10)
C39	0.048 (2)	0.0472 (18)	0.0322 (15)	0.0010 (15)	0.0050 (15)	0.0035 (14)
C40	0.056 (2)	0.0483 (19)	0.0273 (15)	0.0021 (16)	−0.0045 (14)	−0.0037 (13)
O2	0.0540 (15)	0.0487 (14)	0.0504 (14)	0.0042 (12)	−0.0146 (12)	−0.0012 (11)
C41	0.049 (2)	0.069 (3)	0.053 (2)	0.0094 (19)	−0.0082 (19)	−0.0172 (19)
C42	0.041 (2)	0.071 (3)	0.0429 (19)	0.0092 (18)	−0.0032 (16)	−0.0017 (19)
C43	0.050 (2)	0.070 (3)	0.0416 (18)	0.013 (2)	0.0034 (17)	0.0070 (18)
C44	0.049 (2)	0.068 (3)	0.053 (2)	0.0103 (19)	0.0115 (18)	0.0161 (19)
O3	0.0610 (17)	0.0506 (15)	0.0523 (15)	0.0058 (13)	0.0162 (13)	−0.0021 (11)
C45	0.065 (2)	0.055 (2)	0.0305 (16)	0.0007 (18)	0.0058 (16)	0.0042 (15)
C46	0.051 (2)	0.054 (2)	0.0262 (15)	−0.0006 (16)	−0.0028 (15)	−0.0007 (14)
O4	0.0418 (14)	0.0786 (18)	0.0282 (11)	−0.0077 (13)	−0.0014 (10)	−0.0043 (11)
C47	0.0308 (16)	0.0383 (17)	0.0344 (15)	−0.0024 (13)	−0.0020 (13)	0.0025 (12)
C48	0.0297 (15)	0.0289 (14)	0.0326 (15)	−0.0043 (12)	−0.0021 (12)	−0.0003 (12)
C49	0.0320 (17)	0.0453 (18)	0.0334 (16)	−0.0061 (14)	−0.0008 (13)	0.0008 (13)
C50	0.0315 (17)	0.052 (2)	0.0461 (19)	−0.0043 (15)	0.0019 (15)	0.0006 (16)
C51	0.0347 (17)	0.0436 (18)	0.0477 (18)	−0.0043 (14)	−0.0104 (15)	0.0031 (15)
C52	0.0443 (19)	0.0436 (18)	0.0381 (16)	−0.0058 (15)	−0.0129 (15)	0.0028 (13)
Ni2	0.02890 (15)	0.03134 (17)	0.02786 (15)	−0.00095 (15)	0.0001 (2)	−0.00108 (14)
N61	0.0312 (13)	0.0327 (13)	0.0326 (12)	−0.0005 (10)	0.0000 (11)	−0.0009 (10)
N62	0.0325 (13)	0.0349 (13)	0.0289 (12)	−0.0015 (10)	0.0002 (10)	−0.0012 (10)
N63	0.0357 (14)	0.0342 (13)	0.0284 (11)	0.0024 (11)	0.0010 (10)	−0.0017 (10)
N64	0.0288 (13)	0.0368 (13)	0.0302 (12)	−0.0035 (10)	0.0022 (10)	−0.0033 (10)
C61	0.0360 (16)	0.0350 (15)	0.0304 (15)	0.0020 (13)	−0.0007 (12)	−0.0015 (13)
C62	0.0319 (16)	0.0480 (18)	0.0408 (17)	−0.0061 (14)	−0.0013 (14)	−0.0006 (14)
C63	0.0314 (16)	0.0407 (17)	0.0502 (18)	−0.0052 (13)	0.0003 (14)	0.0030 (15)
C64	0.0389 (17)	0.0338 (16)	0.0397 (16)	−0.0069 (13)	−0.0003 (14)	0.0011 (13)
C65	0.0329 (16)	0.0385 (16)	0.0415 (16)	−0.0069 (13)	0.0011 (13)	−0.0006 (13)
C66	0.0408 (18)	0.0320 (15)	0.0368 (15)	−0.0020 (12)	−0.0002 (13)	−0.0003 (12)
C67	0.0411 (18)	0.0344 (16)	0.0465 (17)	0.0024 (14)	0.0002 (15)	−0.0011 (14)
C68	0.0412 (18)	0.0346 (16)	0.0435 (17)	0.0047 (13)	0.0005 (14)	0.0016 (13)
C69	0.0310 (15)	0.0358 (15)	0.0274 (14)	−0.0033 (12)	−0.0005 (12)	0.0025 (11)
C70	0.0347 (16)	0.0356 (15)	0.0233 (13)	0.0030 (13)	−0.0007 (12)	0.0021 (11)
C71	0.0293 (15)	0.0366 (16)	0.0275 (14)	−0.0024 (12)	0.0008 (11)	0.0004 (11)
C72	0.0335 (16)	0.0405 (16)	0.0356 (16)	−0.0030 (13)	0.0008 (13)	−0.0001 (13)
C73	0.0381 (18)	0.0402 (17)	0.0421 (17)	−0.0102 (14)	0.0026 (14)	−0.0046 (14)
C74	0.0340 (16)	0.0323 (15)	0.0317 (14)	−0.0025 (12)	0.0027 (12)	−0.0034 (12)
C75	0.0418 (18)	0.0320 (15)	0.0343 (15)	−0.0072 (13)	0.0016 (13)	−0.0031 (12)
C76	0.0347 (16)	0.0313 (14)	0.0357 (14)	−0.0011 (12)	0.0006 (13)	−0.0046 (12)
C77	0.0468 (19)	0.0352 (16)	0.0505 (18)	0.0013 (15)	0.0010 (16)	−0.0064 (15)
C78	0.0359 (17)	0.0380 (17)	0.0468 (18)	0.0072 (13)	−0.0027 (14)	−0.0063 (14)
C79	0.0335 (16)	0.0338 (15)	0.0329 (15)	0.0060 (12)	−0.0029 (13)	−0.0024 (12)
C80	0.0284 (15)	0.0452 (18)	0.0278 (14)	0.0036 (13)	0.0007 (12)	−0.0042 (12)
C81	0.0377 (18)	0.0328 (16)	0.073 (2)	−0.0032 (14)	0.0032 (17)	−0.0038 (16)
C82	0.062 (3)	0.058 (3)	0.094 (3)	−0.016 (2)	0.011 (2)	−0.029 (2)
C83	0.063 (3)	0.062 (3)	0.155 (6)	−0.017 (2)	0.010 (3)	−0.048 (4)
C84	0.062 (3)	0.040 (2)	0.185 (7)	−0.009 (2)	0.004 (4)	0.011 (4)
C85	0.049 (2)	0.045 (2)	0.155 (5)	−0.010 (2)	−0.009 (3)	0.040 (3)
C86	0.0291 (17)	0.0399 (19)	0.095 (3)	0.0001 (15)	0.0008 (17)	0.0198 (19)
Cl61	0.1178 (12)	0.1310 (13)	0.0743 (8)	−0.0583 (10)	0.0131 (8)	−0.0466 (8)
Cl62	0.0474 (5)	0.0732 (6)	0.0657 (6)	−0.0015 (5)	−0.0021 (5)	0.0268 (5)
C87	0.0345 (16)	0.0360 (16)	0.0499 (17)	−0.0016 (13)	0.0028 (14)	−0.0038 (14)
C88	0.059 (2)	0.0389 (18)	0.058 (2)	−0.0084 (16)	0.0038 (18)	0.0048 (16)
C89	0.071 (3)	0.038 (2)	0.084 (3)	−0.0072 (19)	0.008 (2)	0.008 (2)
C90	0.058 (2)	0.0344 (19)	0.110 (4)	−0.0024 (17)	0.011 (3)	−0.002 (2)
C91	0.054 (2)	0.042 (2)	0.079 (3)	−0.0036 (18)	0.004 (2)	−0.021 (2)
C92	0.0424 (19)	0.0413 (18)	0.055 (2)	−0.0025 (15)	0.0037 (16)	−0.0112 (15)
Cl63	0.1201 (10)	0.0691 (7)	0.0464 (5)	−0.0251 (7)	0.0126 (6)	0.0033 (5)
Cl64	0.0492 (5)	0.0602 (5)	0.0489 (4)	0.0002 (4)	−0.0006 (4)	−0.0139 (4)
C93	0.0306 (15)	0.0367 (16)	0.0331 (15)	−0.0004 (12)	0.0019 (13)	0.0045 (12)
C94	0.0364 (17)	0.0439 (17)	0.0342 (15)	0.0041 (14)	−0.0026 (13)	0.0020 (13)
C95	0.0433 (19)	0.060 (2)	0.0409 (17)	0.0122 (16)	0.0105 (15)	0.0013 (15)
C96	0.0353 (18)	0.071 (3)	0.053 (2)	0.0118 (17)	0.0043 (16)	0.0078 (18)
C97	0.0353 (18)	0.069 (2)	0.047 (2)	0.0100 (16)	−0.0017 (15)	0.0061 (18)
C98	0.0418 (18)	0.057 (2)	0.0311 (15)	0.0029 (16)	−0.0049 (14)	0.0085 (14)
O61	0.0384 (12)	0.0593 (14)	0.0327 (11)	0.0041 (11)	0.0005 (10)	−0.0058 (10)
C99	0.054 (2)	0.056 (2)	0.0310 (16)	0.0037 (17)	0.0045 (15)	−0.0089 (15)
C100	0.057 (2)	0.066 (2)	0.0358 (17)	−0.0009 (19)	−0.0016 (16)	−0.0014 (16)
O62	0.0592 (15)	0.0583 (15)	0.0471 (13)	−0.0015 (13)	−0.0071 (12)	−0.0010 (11)
C101	0.0447 (18)	0.069 (2)	0.0479 (19)	−0.0006 (18)	−0.0045 (16)	0.0073 (18)
C102	0.046 (2)	0.070 (3)	0.0358 (17)	−0.0089 (18)	−0.0041 (15)	0.0017 (17)
C103	0.0443 (18)	0.066 (2)	0.0344 (14)	−0.0081 (18)	0.0029 (17)	−0.0016 (16)
C104	0.055 (2)	0.074 (3)	0.0412 (19)	−0.007 (2)	0.0041 (17)	−0.0115 (18)
O63	0.0660 (16)	0.0584 (15)	0.0421 (12)	0.0038 (13)	0.0105 (12)	−0.0004 (11)
C105	0.079 (3)	0.053 (2)	0.050 (2)	0.010 (2)	0.018 (2)	0.0134 (17)
C106	0.066 (2)	0.059 (2)	0.0336 (17)	0.0074 (19)	0.0075 (16)	0.0084 (15)
O64	0.0436 (14)	0.0672 (16)	0.0354 (12)	0.0093 (12)	0.0052 (10)	0.0085 (11)
C107	0.0373 (17)	0.0414 (17)	0.0347 (16)	0.0047 (14)	−0.0015 (13)	−0.0036 (13)
C108	0.0306 (15)	0.0394 (16)	0.0316 (15)	0.0042 (13)	−0.0020 (12)	−0.0037 (12)
C109	0.0353 (17)	0.054 (2)	0.0349 (16)	0.0054 (14)	−0.0027 (14)	−0.0060 (14)
C110	0.0337 (18)	0.066 (2)	0.052 (2)	0.0043 (16)	0.0013 (15)	−0.0114 (17)
C111	0.0388 (18)	0.060 (2)	0.050 (2)	0.0091 (16)	−0.0118 (16)	−0.0092 (17)
C112	0.045 (2)	0.056 (2)	0.0381 (16)	0.0104 (16)	−0.0074 (15)	−0.0026 (15)
C121	0.074 (3)	0.090 (4)	0.096 (4)	0.009 (3)	0.000 (3)	0.020 (3)
Cl21	0.0762 (8)	0.0775 (8)	0.1383 (12)	0.0179 (7)	0.0173 (9)	0.0356 (9)
Cl22	0.189 (2)	0.1036 (12)	0.0993 (11)	−0.0046 (13)	−0.0029 (13)	0.0029 (10)
C122	0.061 (3)	0.141 (6)	0.206 (7)	0.017 (4)	−0.023 (4)	−0.079 (6)
Cl23	0.1019 (10)	0.0642 (7)	0.1339 (13)	0.0049 (7)	0.0046 (10)	−0.0104 (8)
Cl24	0.209 (6)	0.115 (4)	0.175 (4)	0.014 (4)	−0.057 (5)	−0.055 (3)
Cl25	0.179 (5)	0.119 (3)	0.170 (4)	−0.005 (3)	−0.054 (4)	−0.063 (3)

Geometric parameters (Å, º)

Ni1—N4	1.937 (2)	N62—C69	1.373 (4)
Ni1—N2	1.942 (2)	N62—C66	1.387 (4)
Ni1—N1	1.943 (3)	N63—C74	1.381 (4)
Ni1—N3	1.946 (3)	N63—C71	1.389 (4)
N1—C4	1.381 (4)	N64—C76	1.386 (4)
N1—C1	1.388 (4)	N64—C79	1.405 (4)
N2—C6	1.380 (4)	C61—C80	1.383 (4)
N2—C9	1.390 (4)	C61—C62	1.431 (5)
N3—C14	1.381 (4)	C62—C63	1.336 (5)
N3—C11	1.388 (4)	C62—H62	0.9500
N4—C16	1.388 (4)	C63—C64	1.440 (5)
N4—C19	1.393 (4)	C63—H63	0.9500
C1—C20	1.369 (4)	C64—C65	1.371 (5)
C1—C2	1.437 (4)	C65—C66	1.388 (5)
C2—C3	1.344 (5)	C65—C81	1.491 (5)
C2—H2	0.9500	C66—C67	1.417 (4)
C3—C4	1.439 (5)	C67—C68	1.349 (5)
C3—H3	0.9500	C67—H67	0.9500
C4—C5	1.367 (4)	C68—C69	1.436 (4)
C5—C6	1.383 (4)	C68—H68	0.9500
C5—C21	1.498 (4)	C69—C70	1.388 (4)
C6—C7	1.432 (4)	C70—C71	1.389 (4)
C7—C8	1.347 (5)	C70—C93	1.494 (4)
C7—H7	0.9500	C71—C72	1.435 (4)
C8—C9	1.419 (4)	C72—C73	1.339 (5)
C8—H8	0.9500	C72—H72	0.9500
C9—C10	1.386 (4)	C73—C74	1.431 (5)
C10—C11	1.380 (4)	C73—H73	0.9500
C10—C33	1.490 (4)	C74—C75	1.375 (5)
C11—C12	1.432 (4)	C75—C76	1.386 (5)
C12—C13	1.334 (5)	C75—C87	1.499 (4)
C12—H12	0.9500	C76—C77	1.421 (5)
C13—C14	1.434 (5)	C77—C78	1.339 (5)
C13—H13	0.9500	C77—H77	0.9500
C14—C15	1.375 (4)	C78—C79	1.436 (4)
C15—C16	1.379 (4)	C78—H78	0.9500
C15—C27	1.491 (4)	C79—C80	1.368 (5)
C16—C17	1.422 (4)	C80—C108	1.501 (4)
C17—C18	1.349 (5)	C81—C86	1.389 (6)
C17—H17	0.9500	C81—C82	1.401 (6)
C18—C19	1.429 (4)	C82—C83	1.427 (7)
C18—H18	0.9500	C82—Cl61	1.727 (6)
C19—C20	1.374 (4)	C83—C84	1.357 (9)
C20—C48	1.489 (4)	C83—H83	0.9500
C21—C26	1.393 (5)	C84—C85	1.358 (9)
C21—C22	1.394 (5)	C84—H84	0.9500
C22—C23	1.397 (5)	C85—C86	1.390 (6)
C22—Cl1	1.736 (4)	C85—H85	0.9500
C23—C24	1.370 (6)	C86—Cl62	1.724 (5)
C23—H23	0.9500	C87—C92	1.393 (5)
C24—C25	1.379 (5)	C87—C88	1.399 (5)
C24—H24	0.9500	C88—C89	1.388 (5)
C25—C26	1.377 (5)	C88—Cl63	1.743 (4)
C25—H25	0.9500	C89—C90	1.352 (7)
C26—Cl2	1.737 (4)	C89—H89	0.9500
C27—C32	1.392 (5)	C90—C91	1.374 (7)
C27—C28	1.395 (5)	C90—H90	0.9500
C28—C29	1.387 (5)	C91—C92	1.393 (5)
C28—Cl3	1.734 (3)	C91—H91	0.9500
C29—C30	1.375 (6)	C92—Cl64	1.732 (4)
C29—H29	0.9500	C93—C94	1.397 (4)
C30—C31	1.382 (6)	C93—C98	1.404 (4)
C30—H30	0.9500	C94—O61	1.372 (4)
Cl4—C32	1.740 (4)	C94—C95	1.396 (5)
C31—C32	1.392 (5)	C95—C96	1.369 (5)
C31—H31	0.9500	C95—H95	0.9500
C33—C38	1.384 (4)	C96—C97	1.386 (6)
C33—C34	1.400 (4)	C96—H96	0.9500
C34—O1	1.371 (4)	C97—C98	1.385 (5)
C34—C35	1.388 (5)	C97—H97	0.9500
C35—C36	1.385 (5)	C98—H98	0.9500
C35—H35	0.9500	O61—C99	1.428 (4)
C36—C37	1.376 (5)	C99—C100	1.497 (5)
C36—H36	0.9500	C99—H99A	0.9900
C37—C38	1.395 (5)	C99—H99B	0.9900
C37—H37	0.9500	C100—O62	1.420 (5)
C38—H38	0.9500	C100—H10A	0.9900
O1—C39	1.441 (4)	C100—H10B	0.9900
C39—C40	1.513 (5)	O62—C101	1.429 (5)
C39—H39A	0.9900	C101—C102	1.460 (6)
C39—H39B	0.9900	C101—H10C	0.9900
C40—O2	1.420 (4)	C101—H10D	0.9900
C40—H40A	0.9900	C102—C103	1.197 (6)
C40—H40B	0.9900	C103—C104	1.468 (6)
O2—C41	1.430 (5)	C104—O63	1.426 (5)
C41—C42	1.473 (6)	C104—H10E	0.9900
C41—H41A	0.9900	C104—H10F	0.9900
C41—H41B	0.9900	O63—C105	1.413 (5)
C42—C43	1.189 (5)	C105—C106	1.529 (6)
C43—C44	1.461 (6)	C105—H10G	0.9900
C44—O3	1.422 (5)	C105—H10H	0.9900
C44—H44A	0.9900	C106—O64	1.421 (4)
C44—H44B	0.9900	C106—H10I	0.9900
O3—C45	1.420 (5)	C106—H10J	0.9900
C45—C46	1.495 (5)	O64—C107	1.363 (4)
C45—H45A	0.9900	C107—C112	1.378 (5)
C45—H45B	0.9900	C107—C108	1.406 (4)
C46—O4	1.423 (4)	C108—C109	1.374 (5)
C46—H46A	0.9900	C109—C110	1.391 (5)
C46—H46B	0.9900	C109—H109	0.9500
O4—C47	1.365 (4)	C110—C111	1.368 (6)
C47—C48	1.393 (4)	C110—H110	0.9500
C47—C52	1.396 (5)	C111—C112	1.390 (5)
C48—C49	1.387 (4)	C111—H111	0.9500
C49—C50	1.390 (5)	C112—H112	0.9500
C49—H49	0.9500	C121—Cl21	1.710 (6)
C50—C51	1.375 (5)	C121—Cl22	1.718 (6)
C50—H50	0.9500	C121—H20A	0.9900
C51—C52	1.376 (5)	C121—H20B	0.9900
C51—H51	0.9500	C122—Cl25	1.624 (7)
C52—H52	0.9500	C122—Cl24	1.664 (9)
Ni2—N63	1.937 (3)	C122—Cl23	1.712 (6)
Ni2—N64	1.939 (3)	C122—H20C	0.9900
Ni2—N62	1.948 (3)	C122—H20D	0.9900
Ni2—N61	1.950 (3)	C122—H20E	0.9900
N61—C64	1.381 (4)	C122—H20F	0.9900
N61—C61	1.388 (4)
N4—Ni1—N2	177.92 (9)	C69—N62—C66	104.4 (3)
N4—Ni1—N1	90.12 (10)	C69—N62—Ni2	127.6 (2)
N2—Ni1—N1	89.82 (10)	C66—N62—Ni2	128.1 (2)
N4—Ni1—N3	89.77 (10)	C74—N63—C71	104.1 (3)
N2—Ni1—N3	90.35 (10)	C74—N63—Ni2	127.7 (2)
N1—Ni1—N3	178.43 (9)	C71—N63—Ni2	128.1 (2)
C4—N1—C1	105.0 (2)	C76—N64—C79	104.2 (2)
C4—N1—Ni1	127.8 (2)	C76—N64—Ni2	128.5 (2)
C1—N1—Ni1	127.05 (19)	C79—N64—Ni2	127.3 (2)
C6—N2—C9	104.2 (2)	C80—C61—N61	124.8 (3)
C6—N2—Ni1	128.0 (2)	C80—C61—C62	125.1 (3)
C9—N2—Ni1	127.8 (2)	N61—C61—C62	110.1 (3)
C14—N3—C11	104.6 (2)	C63—C62—C61	107.5 (3)
C14—N3—Ni1	128.1 (2)	C63—C62—H62	126.3
C11—N3—Ni1	127.12 (19)	C61—C62—H62	126.3
C16—N4—C19	104.5 (2)	C62—C63—C64	107.4 (3)
C16—N4—Ni1	128.0 (2)	C62—C63—H63	126.3
C19—N4—Ni1	127.5 (2)	C64—C63—H63	126.3
C20—C1—N1	125.7 (3)	C65—C64—N61	126.8 (3)
C20—C1—C2	123.9 (3)	C65—C64—C63	123.0 (3)
N1—C1—C2	110.1 (3)	N61—C64—C63	109.8 (3)
C3—C2—C1	107.3 (3)	C64—C65—C66	122.9 (3)
C3—C2—H2	126.4	C64—C65—C81	118.3 (3)
C1—C2—H2	126.4	C66—C65—C81	118.8 (3)
C2—C3—C4	107.2 (3)	N62—C66—C65	124.5 (3)
C2—C3—H3	126.4	N62—C66—C67	110.7 (3)
C4—C3—H3	126.4	C65—C66—C67	124.6 (3)
C5—C4—N1	125.8 (3)	C68—C67—C66	107.6 (3)
C5—C4—C3	123.8 (3)	C68—C67—H67	126.2
N1—C4—C3	110.3 (3)	C66—C67—H67	126.2
C4—C5—C6	122.7 (3)	C67—C68—C69	106.2 (3)
C4—C5—C21	118.7 (3)	C67—C68—H68	126.9
C6—C5—C21	118.3 (3)	C69—C68—H68	126.9
N2—C6—C5	124.9 (3)	N62—C69—C70	125.7 (3)
N2—C6—C7	111.2 (3)	N62—C69—C68	111.1 (3)
C5—C6—C7	123.5 (3)	C70—C69—C68	123.0 (3)
C8—C7—C6	106.2 (3)	C69—C70—C71	122.3 (3)
C8—C7—H7	126.9	C69—C70—C93	119.3 (3)
C6—C7—H7	126.9	C71—C70—C93	118.4 (3)
C7—C8—C9	107.9 (3)	N63—C71—C70	124.8 (3)
C7—C8—H8	126.0	N63—C71—C72	110.8 (3)
C9—C8—H8	126.0	C70—C71—C72	124.4 (3)
C10—C9—N2	125.1 (3)	C73—C72—C71	106.7 (3)
C10—C9—C8	124.5 (3)	C73—C72—H72	126.7
N2—C9—C8	110.5 (3)	C71—C72—H72	126.7
C11—C10—C9	122.5 (3)	C72—C73—C74	107.6 (3)
C11—C10—C33	117.4 (3)	C72—C73—H73	126.2
C9—C10—C33	120.1 (3)	C74—C73—H73	126.2
C10—C11—N3	125.7 (3)	C75—C74—N63	125.6 (3)
C10—C11—C12	124.1 (3)	C75—C74—C73	123.5 (3)
N3—C11—C12	110.1 (3)	N63—C74—C73	110.7 (3)
C13—C12—C11	107.6 (3)	C74—C75—C76	123.1 (3)
C13—C12—H12	126.2	C74—C75—C87	118.2 (3)
C11—C12—H12	126.2	C76—C75—C87	118.0 (3)
C12—C13—C14	107.2 (3)	N64—C76—C75	124.4 (3)
C12—C13—H13	126.4	N64—C76—C77	111.3 (3)
C14—C13—H13	126.4	C75—C76—C77	124.2 (3)
C15—C14—N3	125.5 (3)	C78—C77—C76	107.2 (3)
C15—C14—C13	124.0 (3)	C78—C77—H77	126.4
N3—C14—C13	110.5 (3)	C76—C77—H77	126.4
C14—C15—C16	122.7 (3)	C77—C78—C79	108.0 (3)
C14—C15—C27	118.8 (3)	C77—C78—H78	126.0
C16—C15—C27	118.1 (3)	C79—C78—H78	126.0
C15—C16—N4	125.0 (3)	C80—C79—N64	125.7 (3)
C15—C16—C17	124.3 (3)	C80—C79—C78	124.9 (3)
N4—C16—C17	110.4 (3)	N64—C79—C78	109.4 (3)
C18—C17—C16	107.6 (3)	C79—C80—C61	122.4 (3)
C18—C17—H17	126.2	C79—C80—C108	118.7 (3)
C16—C17—H17	126.2	C61—C80—C108	118.8 (3)
C17—C18—C19	107.1 (3)	C86—C81—C82	116.4 (4)
C17—C18—H18	126.4	C86—C81—C65	122.6 (3)
C19—C18—H18	126.4	C82—C81—C65	121.0 (4)
C20—C19—N4	125.5 (3)	C81—C82—C83	120.3 (5)
C20—C19—C18	124.3 (3)	C81—C82—Cl61	119.8 (3)
N4—C19—C18	110.2 (3)	C83—C82—Cl61	120.0 (4)
C1—C20—C19	122.4 (3)	C84—C83—C82	120.3 (5)
C1—C20—C48	118.4 (3)	C84—C83—H83	119.9
C19—C20—C48	119.2 (3)	C82—C83—H83	119.9
C26—C21—C22	116.0 (3)	C83—C84—C85	120.4 (5)
C26—C21—C5	122.5 (3)	C83—C84—H84	119.8
C22—C21—C5	121.6 (3)	C85—C84—H84	119.8
C21—C22—C23	122.3 (3)	C84—C85—C86	119.9 (6)
C21—C22—Cl1	119.8 (2)	C84—C85—H85	120.0
C23—C22—Cl1	117.9 (3)	C86—C85—H85	120.0
C24—C23—C22	119.0 (3)	C81—C86—C85	122.7 (5)
C24—C23—H23	120.5	C81—C86—Cl62	119.6 (3)
C22—C23—H23	120.5	C85—C86—Cl62	117.7 (4)
C23—C24—C25	120.7 (3)	C92—C87—C88	115.9 (3)
C23—C24—H24	119.7	C92—C87—C75	123.1 (3)
C25—C24—H24	119.7	C88—C87—C75	121.0 (3)
C26—C25—C24	119.3 (3)	C89—C88—C87	122.7 (4)
C26—C25—H25	120.4	C89—C88—Cl63	118.7 (3)
C24—C25—H25	120.4	C87—C88—Cl63	118.6 (3)
C25—C26—C21	122.8 (3)	C90—C89—C88	118.9 (4)
C25—C26—Cl2	117.9 (3)	C90—C89—H89	120.5
C21—C26—Cl2	119.3 (3)	C88—C89—H89	120.5
C32—C27—C28	115.7 (3)	C89—C90—C91	121.4 (4)
C32—C27—C15	122.7 (3)	C89—C90—H90	119.3
C28—C27—C15	121.6 (3)	C91—C90—H90	119.3
C29—C28—C27	122.9 (3)	C90—C91—C92	119.2 (4)
C29—C28—Cl3	117.9 (3)	C90—C91—H91	120.4
C27—C28—Cl3	119.2 (2)	C92—C91—H91	120.4
C30—C29—C28	119.1 (3)	C91—C92—C87	121.8 (4)
C30—C29—H29	120.5	C91—C92—Cl64	119.0 (3)
C28—C29—H29	120.5	C87—C92—Cl64	119.2 (3)
C29—C30—C31	120.7 (3)	C94—C93—C98	118.0 (3)
C29—C30—H30	119.7	C94—C93—C70	120.3 (3)
C31—C30—H30	119.7	C98—C93—C70	121.6 (3)
C30—C31—C32	118.7 (3)	O61—C94—C95	124.2 (3)
C30—C31—H31	120.6	O61—C94—C93	115.0 (3)
C32—C31—H31	120.6	C95—C94—C93	120.8 (3)
C27—C32—C31	122.9 (3)	C96—C95—C94	119.9 (3)
C27—C32—Cl4	119.0 (2)	C96—C95—H95	120.1
C31—C32—Cl4	118.1 (3)	C94—C95—H95	120.1
C38—C33—C34	118.5 (3)	C95—C96—C97	120.6 (3)
C38—C33—C10	122.6 (3)	C95—C96—H96	119.7
C34—C33—C10	118.8 (3)	C97—C96—H96	119.7
O1—C34—C35	124.6 (3)	C98—C97—C96	119.8 (4)
O1—C34—C33	114.3 (3)	C98—C97—H97	120.1
C35—C34—C33	121.0 (3)	C96—C97—H97	120.1
C36—C35—C34	119.2 (3)	C97—C98—C93	120.9 (3)
C36—C35—H35	120.4	C97—C98—H98	119.6
C34—C35—H35	120.4	C93—C98—H98	119.6
C37—C36—C35	120.7 (3)	C94—O61—C99	118.8 (3)
C37—C36—H36	119.6	O61—C99—C100	108.2 (3)
C35—C36—H36	119.6	O61—C99—H99A	110.1
C36—C37—C38	119.8 (3)	C100—C99—H99A	110.1
C36—C37—H37	120.1	O61—C99—H99B	110.1
C38—C37—H37	120.1	C100—C99—H99B	110.1
C33—C38—C37	120.8 (3)	H99A—C99—H99B	108.4
C33—C38—H38	119.6	O62—C100—C99	115.9 (3)
C37—C38—H38	119.6	O62—C100—H10A	108.3
C34—O1—C39	118.5 (3)	C99—C100—H10A	108.3
O1—C39—C40	106.1 (3)	O62—C100—H10B	108.3
O1—C39—H39A	110.5	C99—C100—H10B	108.3
C40—C39—H39A	110.5	H10A—C100—H10B	107.4
O1—C39—H39B	110.5	C100—O62—C101	114.9 (3)
C40—C39—H39B	110.5	O62—C101—C102	114.9 (3)
H39A—C39—H39B	108.7	O62—C101—H10C	108.6
O2—C40—C39	113.2 (3)	C102—C101—H10C	108.6
O2—C40—H40A	108.9	O62—C101—H10D	108.6
C39—C40—H40A	108.9	C102—C101—H10D	108.6
O2—C40—H40B	108.9	H10C—C101—H10D	107.5
C39—C40—H40B	108.9	C103—C102—C101	174.6 (4)
H40A—C40—H40B	107.7	C102—C103—C104	178.1 (4)
C40—O2—C41	115.1 (3)	O63—C104—C103	110.0 (3)
O2—C41—C42	114.3 (3)	O63—C104—H10E	109.7
O2—C41—H41A	108.7	C103—C104—H10E	109.7
C42—C41—H41A	108.7	O63—C104—H10F	109.7
O2—C41—H41B	108.7	C103—C104—H10F	109.7
C42—C41—H41B	108.7	H10E—C104—H10F	108.2
H41A—C41—H41B	107.6	C105—O63—C104	113.5 (3)
C43—C42—C41	177.5 (4)	O63—C105—C106	112.8 (3)
C42—C43—C44	178.0 (5)	O63—C105—H10G	109.0
O3—C44—C43	114.9 (3)	C106—C105—H10G	109.0
O3—C44—H44A	108.5	O63—C105—H10H	109.0
C43—C44—H44A	108.5	C106—C105—H10H	109.0
O3—C44—H44B	108.5	H10G—C105—H10H	107.8
C43—C44—H44B	108.5	O64—C106—C105	106.0 (3)
H44A—C44—H44B	107.5	O64—C106—H10I	110.5
C45—O3—C44	114.7 (3)	C105—C106—H10I	110.5
O3—C45—C46	114.2 (3)	O64—C106—H10J	110.5
O3—C45—H45A	108.7	C105—C106—H10J	110.5
C46—C45—H45A	108.7	H10I—C106—H10J	108.7
O3—C45—H45B	108.7	C107—O64—C106	120.6 (3)
C46—C45—H45B	108.7	O64—C107—C112	125.1 (3)
H45A—C45—H45B	107.6	O64—C107—C108	115.2 (3)
O4—C46—C45	107.1 (3)	C112—C107—C108	119.7 (3)
O4—C46—H46A	110.3	C109—C108—C107	119.2 (3)
C45—C46—H46A	110.3	C109—C108—C80	122.8 (3)
O4—C46—H46B	110.3	C107—C108—C80	117.9 (3)
C45—C46—H46B	110.3	C108—C109—C110	121.4 (3)
H46A—C46—H46B	108.5	C108—C109—H109	119.3
C47—O4—C46	120.0 (3)	C110—C109—H109	119.3
O4—C47—C48	115.3 (3)	C111—C110—C109	118.5 (4)
O4—C47—C52	124.7 (3)	C111—C110—H110	120.7
C48—C47—C52	120.0 (3)	C109—C110—H110	120.7
C49—C48—C47	118.4 (3)	C110—C111—C112	121.4 (3)
C49—C48—C20	123.0 (3)	C110—C111—H111	119.3
C47—C48—C20	118.4 (3)	C112—C111—H111	119.3
C48—C49—C50	121.9 (3)	C107—C112—C111	119.6 (3)
C48—C49—H49	119.0	C107—C112—H112	120.2
C50—C49—H49	119.0	C111—C112—H112	120.2
C51—C50—C49	118.5 (3)	Cl21—C121—Cl22	112.8 (3)
C51—C50—H50	120.7	Cl21—C121—H20A	109.0
C49—C50—H50	120.7	Cl22—C121—H20A	109.0
C50—C51—C52	121.1 (3)	Cl21—C121—H20B	109.0
C50—C51—H51	119.4	Cl22—C121—H20B	109.0
C52—C51—H51	119.4	H20A—C121—H20B	107.8
C51—C52—C47	120.0 (3)	Cl25—C122—Cl23	122.6 (5)
C51—C52—H52	120.0	Cl24—C122—Cl23	114.1 (4)
C47—C52—H52	120.0	Cl24—C122—H20C	108.7
N63—Ni2—N64	90.11 (10)	Cl23—C122—H20C	108.7
N63—Ni2—N62	89.96 (11)	Cl24—C122—H20D	108.7
N64—Ni2—N62	179.09 (9)	Cl23—C122—H20D	108.7
N63—Ni2—N61	178.44 (9)	H20C—C122—H20D	107.6
N64—Ni2—N61	89.59 (10)	Cl25—C122—H20E	106.7
N62—Ni2—N61	90.37 (10)	Cl23—C122—H20E	106.7
C64—N61—C61	105.1 (3)	Cl25—C122—H20F	106.7
C64—N61—Ni2	126.6 (2)	Cl23—C122—H20F	106.7
C61—N61—Ni2	128.3 (2)	H20E—C122—H20F	106.6

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C3—H3···Cl62^i	0.95	2.86	3.566 (4)	132
C13—H13···Cl64	0.95	2.89	3.632 (3)	136
C31—H31···Cl63^ii	0.95	2.95	3.878 (4)	165
C41—H41A···Cl1	0.99	2.94	3.918 (4)	169
C41—H41B···O1	0.99	2.39	3.037 (5)	122
C44—H44A···Cl3	0.99	2.91	3.867 (4)	163
C44—H44B···O4	0.99	2.37	3.029 (5)	123
C63—H63···Cl2^iii	0.95	2.87	3.669 (3)	142
C73—H73···Cl4	0.95	2.83	3.639 (3)	143
C101—H10C···Cl61	0.99	2.75	3.734 (4)	172
C101—H10D···O61	0.99	2.30	2.962 (4)	123
C104—H10F···N64	0.99	2.67	3.410 (5)	132
C104—H10F···O64	0.99	2.40	3.028 (5)	121
C121—H20B···O62^iv	0.99	2.65	3.304 (7)	124
C121—H20A···Cl2^v	0.99	2.90	3.563 (6)	125
C122—H20F···Cl4^iv	0.99	2.70	3.583 (6)	149

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