catena-Poly[[[bis­[(−)-O-bornyldithio­carbonato-κ²S,S′]­nickel(II)]-μ-4,4′-bipyridine-κ²N:N′] chloro­form disolvate]

The Ni atom in the linear polymeric title complex, {[Ni(C₁₁H₁₇OS₂)₂(C₁₀H₈N₂)]·2CHCl₃}_n or {Ni[S₂C(−)-OC₁₀H₁₇)]₂(NC₅H₄C₅H₄N)·2CHCl₃}_n, is octa­hedrally coord­inated within a trans-N₂S₄ donor set. There are two crystallographically independent polymers and two independent CHCl₃ mol­ecules in the structure. For each polymer unit, the Ni atom and the axis of the 4,4′-bipyridine ligand are located on a twofold axis.

Key indicators

• Single-crystal X-ray study
• T = 223 K
• Mean [sigma](C-C) = 0.008 Å
• R factor = 0.059
• wR factor = 0.165
• Data-to-parameter ratio = 25.6

checkCIF/PLATON results

No syntax errors found



Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.599     1.000
            Tmin(prime) and Tmax expected:      0.676     0.979
            RR(prime) =      0.868
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.86
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.80 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.32 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.38 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.52 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C35
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C36
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  S4      ..       3.49 Ang.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           30.10
           From the CIF: _reflns_number_total              11449
           Count of symmetry unique reflns         6453
           Completeness (_total/calc)            177.42%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4996
           Fraction of Friedel pairs measured     0.774
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6     = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C13    = .          R
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          S
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C17    = .          S

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

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

---

Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: PATTY in DIRDIF92 (Beurskens et al., 1992); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

catena-Poly[[[bis[(-)-O-bornyldithiocarbonato-κ²S,S']nickel(II)]-µ-4,4'- bipyridine-κ²N:N'] chloroform disolvate]

Crystal data

[Ni(C11H17OS2)2(C10H8N2)]·2CHCl3	F(000) = 1888
Mr = 912.36	Dx = 1.447 Mg m^−3
Monoclinic, C2	Mo Kα radiation, λ = 0.71069 Å
Hall symbol: C 2y	Cell parameters from 3355 reflections
a = 32.739 (2) Å	θ = 2.5–27.2°
b = 11.3308 (8) Å	µ = 1.08 mm^−1
c = 11.9635 (9) Å	T = 223 K
β = 109.297 (2)°	Block, green
V = 4188.6 (5) Å^3	0.36 × 0.13 × 0.02 mm
Z = 4

Data collection

Bruker SMART CCD diffractometer	11449 independent reflections
Radiation source: fine-focus sealed tube	8532 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.030
φ and ω scans	θmax = 30.1°, θmin = 1.3°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −46→46
Tmin = 0.599, Tmax = 1	k = −15→15
17757 measured reflections	l = −16→10

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)] = 0.059	H-atom parameters constrained
wR(F^2) = 0.165	w = 1/[σ^2(Fo^2) + (0.0949P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.03	(Δ/σ)max < 0.001
11449 reflections	Δρmax = 0.80 e Å^−3
447 parameters	Δρmin = −1.07 e Å^−3
1 restraint	Absolute structure: Flack (1983), 4996 Friedel pairs
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.020 (17)

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
Ni1	0.0000	−0.05582 (5)	−0.5000	0.01589 (17)
Ni2	0.0000	−0.00247 (5)	0.0000	0.01502 (16)
Cl1	−0.09606 (7)	−0.27674 (19)	−0.2705 (2)	0.0840 (6)
Cl2	−0.13084 (9)	−0.4363 (5)	−0.4683 (2)	0.1536 (17)
Cl3	−0.09786 (9)	−0.5241 (2)	−0.2346 (3)	0.1110 (9)
Cl4	−0.37453 (9)	−0.1757 (3)	−0.0039 (2)	0.1046 (9)
Cl5	−0.41591 (6)	−0.2085 (2)	−0.25157 (17)	0.0768 (6)
Cl6	−0.32472 (7)	−0.2504 (2)	−0.1492 (3)	0.1122 (9)
S1	0.04419 (3)	−0.06210 (11)	−0.29225 (9)	0.0217 (2)
S2	0.07460 (3)	−0.06511 (11)	−0.49637 (9)	0.0222 (2)
S3	0.07324 (3)	0.00694 (11)	−0.00683 (9)	0.0200 (2)
S4	0.04856 (3)	0.00182 (11)	0.20710 (9)	0.0206 (2)
O1	0.12583 (11)	−0.1014 (4)	−0.2848 (3)	0.0414 (11)
O2	0.12867 (9)	0.0334 (3)	0.1996 (3)	0.0277 (8)
N1	0.0000	−0.2432 (5)	−0.5000	0.0191 (11)
N2	0.0000	−0.8703 (5)	−0.5000	0.0214 (12)
N3	0.0000	−0.1879 (4)	0.0000	0.0177 (11)
N4	0.0000	−0.8150 (5)	0.0000	0.0193 (11)
C1	0.08526 (14)	−0.0785 (4)	−0.3478 (4)	0.0220 (9)
C2	0.13753 (14)	−0.1497 (5)	−0.1670 (4)	0.0281 (10)
H2	0.1124	−0.1491	−0.1386	0.034*
C3	0.15454 (15)	−0.2760 (5)	−0.1671 (4)	0.0326 (10)
C4	0.18946 (16)	−0.2733 (6)	−0.2253 (5)	0.0436 (13)
H4A	0.1983	−0.3535	−0.2379	0.052*
H4B	0.1791	−0.2324	−0.3017	0.052*
C5	0.22774 (17)	−0.2049 (5)	−0.1361 (5)	0.0445 (13)
H5A	0.2538	−0.2540	−0.1083	0.053*
H5B	0.2344	−0.1325	−0.1714	0.053*
C6	0.20980 (16)	−0.1774 (5)	−0.0356 (5)	0.0368 (12)
H6	0.2322	−0.1589	0.0411	0.044*
C7	0.17577 (16)	−0.0818 (5)	−0.0807 (5)	0.0369 (11)
H7A	0.1860	−0.0193	−0.1215	0.044*
H7B	0.1678	−0.0470	−0.0158	0.044*
C8	0.1187 (2)	−0.3650 (6)	−0.2212 (6)	0.0547 (16)
H8A	0.1313	−0.4427	−0.2206	0.082*
H8B	0.1028	−0.3424	−0.3022	0.082*
H8C	0.0992	−0.3668	−0.1755	0.082*
C9	0.18216 (16)	−0.2898 (5)	−0.0330 (4)	0.0345 (11)
C10	0.15686 (19)	−0.2793 (6)	0.0508 (5)	0.0495 (14)
H10A	0.1761	−0.2900	0.1314	0.074*
H10B	0.1345	−0.3393	0.0322	0.074*
H10C	0.1436	−0.2018	0.0428	0.074*
C11	0.2082 (2)	−0.4029 (6)	−0.0028 (6)	0.0587 (17)
H11A	0.2243	−0.4135	−0.0570	0.088*
H11B	0.1887	−0.4692	−0.0098	0.088*
H11C	0.2281	−0.3984	0.0777	0.088*
C12	0.08656 (13)	0.0160 (4)	0.1410 (4)	0.0191 (9)
C13	0.14544 (13)	0.0455 (4)	0.3289 (4)	0.0240 (9)
H13	0.1323	−0.0150	0.3662	0.029*
C14	0.19461 (14)	0.0304 (4)	0.3702 (4)	0.0331 (10)
C15	0.21177 (16)	0.1153 (6)	0.2980 (5)	0.0498 (16)
H15A	0.1954	0.1080	0.2133	0.060*
H15B	0.2424	0.1000	0.3102	0.060*
C16	0.2056 (2)	0.2391 (6)	0.3443 (6)	0.0555 (17)
H16A	0.2334	0.2800	0.3780	0.067*
H16B	0.1862	0.2878	0.2813	0.067*
C17	0.18589 (17)	0.2104 (5)	0.4380 (5)	0.0400 (13)
H17	0.1884	0.2742	0.4964	0.048*
C18	0.13843 (17)	0.1690 (5)	0.3722 (5)	0.0390 (12)
H18A	0.1215	0.1654	0.4261	0.047*
H18B	0.1238	0.2212	0.3057	0.047*
C19	0.2089 (2)	−0.0956 (5)	0.3674 (7)	0.0631 (19)
H19A	0.1975	−0.1438	0.4171	0.095*
H19B	0.2403	−0.0993	0.3965	0.095*
H19C	0.1982	−0.1248	0.2867	0.095*
C20	0.20766 (16)	0.0937 (5)	0.4919 (4)	0.0352 (12)
C21	0.1907 (2)	0.0376 (7)	0.5819 (5)	0.0594 (18)
H21A	0.1595	0.0301	0.5488	0.089*
H21B	0.1982	0.0866	0.6523	0.089*
H21C	0.2035	−0.0399	0.6025	0.089*
C22	0.25620 (17)	0.1038 (6)	0.5525 (5)	0.0529 (16)
H22A	0.2621	0.1439	0.6278	0.079*
H22B	0.2687	0.1484	0.5026	0.079*
H22C	0.2689	0.0255	0.5658	0.079*
C23	−0.01073 (15)	−0.3056 (5)	−0.4186 (4)	0.0248 (11)
H23	−0.0183	−0.2638	−0.3605	0.030*
C24	−0.01138 (16)	−0.4264 (4)	−0.4148 (4)	0.0256 (10)
H24	−0.0193	−0.4657	−0.3558	0.031*
C25	0.0000	−0.4902 (6)	−0.5000	0.0221 (13)
C26	0.0000	−0.6225 (6)	−0.5000	0.0212 (14)
C27	−0.02289 (16)	−0.6863 (4)	−0.4412 (4)	0.0251 (11)
H27	−0.0392	−0.6469	−0.4012	0.030*
C28	−0.02141 (15)	−0.8101 (4)	−0.4420 (4)	0.0220 (10)
H28	−0.0362	−0.8522	−0.3995	0.026*
C29	−0.01979 (15)	−0.2518 (4)	0.0635 (4)	0.0247 (11)
H29	−0.0338	−0.2109	0.1089	0.030*
C30	−0.02039 (16)	−0.3714 (4)	0.0648 (4)	0.0244 (11)
H30	−0.0348	−0.4107	0.1102	0.029*
C31	0.0000	−0.4373 (6)	0.0000	0.0203 (13)
C32	0.0000	−0.5677 (6)	0.0000	0.0190 (12)
C33	−0.00751 (16)	−0.6329 (4)	0.0897 (4)	0.0254 (10)
H33	−0.0127	−0.5936	0.1529	0.031*
C34	−0.00747 (16)	−0.7553 (4)	0.0868 (4)	0.0224 (10)
H34	−0.0129	−0.7973	0.1482	0.027*
C35	−0.1254 (2)	−0.4085 (8)	−0.3245 (7)	0.076 (2)
H35	−0.1546	−0.4016	−0.3173	0.091*
C36	−0.3756 (2)	−0.2593 (6)	−0.1289 (7)	0.065 (2)
H36	−0.3816	−0.3428	−0.1153	0.078*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0186 (4)	0.0128 (4)	0.0173 (4)	0.000	0.0074 (3)	0.000
Ni2	0.0178 (3)	0.0106 (3)	0.0172 (4)	0.000	0.0065 (3)	0.000
Cl1	0.0818 (14)	0.0600 (10)	0.1241 (18)	−0.0001 (10)	0.0527 (13)	0.0096 (12)
Cl2	0.0875 (17)	0.290 (5)	0.0814 (17)	−0.024 (3)	0.0252 (14)	−0.027 (3)
Cl3	0.1148 (19)	0.0560 (12)	0.129 (2)	−0.0087 (12)	−0.0049 (15)	0.0095 (13)
Cl4	0.1077 (18)	0.126 (2)	0.0700 (13)	−0.0482 (17)	0.0160 (13)	−0.0111 (14)
Cl5	0.0523 (10)	0.1024 (16)	0.0633 (11)	−0.0076 (10)	0.0024 (8)	0.0082 (11)
Cl6	0.0516 (11)	0.0906 (16)	0.188 (3)	0.0042 (11)	0.0316 (15)	−0.0045 (17)
S1	0.0212 (5)	0.0268 (6)	0.0180 (5)	0.0025 (5)	0.0079 (4)	0.0000 (5)
S2	0.0210 (5)	0.0271 (6)	0.0207 (5)	0.0010 (5)	0.0099 (4)	0.0033 (5)
S3	0.0207 (5)	0.0218 (5)	0.0192 (5)	−0.0008 (5)	0.0087 (4)	−0.0018 (5)
S4	0.0200 (5)	0.0255 (5)	0.0170 (5)	−0.0003 (5)	0.0070 (4)	0.0007 (5)
O1	0.0189 (16)	0.078 (3)	0.0273 (17)	0.0061 (17)	0.0083 (14)	0.0211 (19)
O2	0.0191 (15)	0.0397 (19)	0.0254 (15)	−0.0036 (13)	0.0090 (13)	0.0011 (14)
N1	0.020 (3)	0.015 (3)	0.023 (3)	0.000	0.009 (2)	0.000
N2	0.019 (3)	0.022 (3)	0.020 (3)	0.000	0.003 (2)	0.000
N3	0.025 (3)	0.008 (2)	0.021 (3)	0.000	0.009 (2)	0.000
N4	0.019 (3)	0.012 (3)	0.027 (3)	0.000	0.007 (2)	0.000
C1	0.025 (2)	0.024 (2)	0.021 (2)	−0.0027 (19)	0.0125 (17)	0.0033 (18)
C2	0.021 (2)	0.047 (3)	0.0174 (19)	0.006 (2)	0.0085 (17)	0.007 (2)
C3	0.027 (2)	0.041 (3)	0.030 (2)	−0.001 (2)	0.0096 (19)	−0.002 (2)
C4	0.034 (3)	0.060 (3)	0.043 (3)	0.007 (3)	0.022 (2)	−0.007 (3)
C5	0.027 (3)	0.053 (3)	0.053 (3)	0.008 (2)	0.013 (2)	0.004 (3)
C6	0.025 (2)	0.049 (3)	0.029 (2)	0.007 (2)	−0.001 (2)	0.002 (2)
C7	0.031 (2)	0.039 (3)	0.038 (3)	0.009 (2)	0.007 (2)	0.002 (2)
C8	0.049 (4)	0.059 (4)	0.058 (4)	−0.015 (3)	0.019 (3)	−0.015 (3)
C9	0.035 (3)	0.035 (3)	0.035 (3)	0.010 (2)	0.014 (2)	0.002 (2)
C10	0.052 (3)	0.055 (3)	0.043 (3)	0.009 (3)	0.017 (3)	0.019 (3)
C11	0.063 (4)	0.045 (3)	0.069 (4)	0.023 (3)	0.023 (3)	0.011 (3)
C12	0.0205 (19)	0.016 (2)	0.0203 (19)	−0.0011 (17)	0.0063 (16)	−0.0041 (17)
C13	0.019 (2)	0.031 (2)	0.021 (2)	−0.0036 (17)	0.0056 (16)	0.0027 (18)
C14	0.019 (2)	0.037 (2)	0.038 (3)	−0.0023 (18)	0.0010 (19)	0.001 (2)
C15	0.021 (2)	0.086 (5)	0.043 (3)	−0.015 (3)	0.010 (2)	0.001 (3)
C16	0.052 (4)	0.048 (3)	0.052 (3)	−0.020 (3)	−0.001 (3)	0.018 (3)
C17	0.037 (3)	0.034 (3)	0.045 (3)	−0.005 (2)	0.007 (2)	−0.010 (2)
C18	0.033 (3)	0.038 (3)	0.041 (3)	0.005 (2)	0.006 (2)	−0.003 (2)
C19	0.042 (3)	0.043 (3)	0.081 (5)	0.011 (3)	−0.012 (3)	−0.014 (3)
C20	0.026 (2)	0.046 (3)	0.028 (2)	−0.005 (2)	0.0019 (19)	0.009 (2)
C21	0.050 (3)	0.084 (5)	0.033 (3)	−0.031 (3)	−0.001 (2)	0.016 (3)
C22	0.031 (3)	0.051 (3)	0.057 (4)	−0.013 (2)	−0.012 (2)	0.006 (3)
C23	0.025 (2)	0.028 (3)	0.024 (2)	0.001 (2)	0.013 (2)	−0.001 (2)
C24	0.037 (3)	0.015 (2)	0.033 (3)	−0.001 (2)	0.022 (2)	0.000 (2)
C25	0.024 (3)	0.014 (3)	0.025 (3)	0.000	0.004 (3)	0.000
C26	0.026 (3)	0.018 (3)	0.021 (3)	0.000	0.010 (3)	0.000
C27	0.034 (3)	0.015 (2)	0.035 (3)	0.003 (2)	0.024 (2)	0.000 (2)
C28	0.036 (3)	0.008 (2)	0.027 (2)	−0.0006 (18)	0.017 (2)	0.0015 (18)
C29	0.026 (2)	0.024 (3)	0.031 (3)	0.001 (2)	0.018 (2)	0.001 (2)
C30	0.033 (3)	0.016 (2)	0.027 (2)	0.0001 (19)	0.013 (2)	0.003 (2)
C31	0.022 (3)	0.012 (3)	0.027 (3)	0.000	0.008 (3)	0.000
C32	0.025 (3)	0.014 (3)	0.020 (3)	0.000	0.010 (3)	0.000
C33	0.037 (3)	0.020 (3)	0.021 (2)	0.000 (2)	0.012 (2)	−0.0057 (19)
C34	0.040 (3)	0.007 (2)	0.027 (2)	−0.0002 (18)	0.020 (2)	0.0025 (18)
C35	0.049 (4)	0.085 (5)	0.090 (6)	−0.005 (4)	0.017 (4)	0.017 (5)
C36	0.053 (4)	0.040 (3)	0.091 (5)	−0.013 (3)	0.008 (4)	0.016 (3)

Geometric parameters (Å, º)

Ni1—S1	2.4288 (10)	C10—H10A	0.9700
Ni1—S1^i	2.4288 (10)	C10—H10B	0.9700
Ni1—S2^i	2.4305 (10)	C10—H10C	0.9700
Ni1—S2	2.4305 (10)	C11—H11A	0.9700
Ni1—N1	2.123 (5)	C11—H11B	0.9700
Ni1—N2^ii	2.102 (6)	C11—H11C	0.9700
Ni2—S3	2.4283 (10)	C13—C18	1.535 (7)
Ni2—S4	2.4628 (10)	C13—C14	1.530 (6)
Ni2—N3	2.101 (5)	C13—H13	0.9900
Ni2—N4^ii	2.124 (5)	C14—C15	1.520 (7)
Ni2—S3^iii	2.4283 (10)	C14—C20	1.551 (7)
Ni2—S4^iii	2.4628 (10)	C14—C19	1.506 (8)
Cl1—C35	1.778 (9)	C15—C16	1.545 (9)
Cl2—C35	1.699 (9)	C15—H15A	0.9800
Cl3—C35	1.745 (8)	C15—H15B	0.9800
Cl4—C36	1.762 (8)	C16—C17	1.504 (8)
Cl5—C36	1.716 (7)	C16—H16A	0.9800
Cl6—C36	1.765 (7)	C16—H16B	0.9800
S1—C1	1.695 (4)	C17—C20	1.539 (8)
S2—C1	1.701 (4)	C17—C18	1.564 (7)
O1—C1	1.319 (6)	C17—H17	0.9900
S3—C12	1.679 (4)	C18—H18A	0.9800
S4—C12	1.688 (4)	C18—H18B	0.9800
O1—C2	1.440 (5)	C19—H19A	0.9700
O2—C12	1.339 (5)	C19—H19B	0.9700
O2—C13	1.466 (5)	C19—H19C	0.9700
N1—C23	1.341 (6)	C20—C22	1.517 (7)
N1—C23^i	1.341 (6)	C20—C21	1.505 (7)
N2—C28	1.327 (5)	C21—H21A	0.9700
N2—C28^i	1.327 (5)	C21—H21B	0.9700
N2—Ni1^iv	2.102 (6)	C21—H21C	0.9700
N3—C29	1.359 (5)	C22—H22A	0.9700
N3—C29^iii	1.359 (5)	C22—H22B	0.9700
N4—C34^iii	1.328 (5)	C22—H22C	0.9700
N4—C34	1.328 (5)	C23—C24	1.370 (7)
N4—Ni2^iv	2.124 (5)	C23—H23	0.9400
C2—C3	1.535 (7)	C24—C25	1.397 (6)
C2—C7	1.540 (7)	C24—H24	0.9400
C2—H2	0.9900	C25—C24^i	1.397 (6)
C3—C8	1.520 (8)	C25—C26	1.499 (9)
C3—C9	1.568 (7)	C26—C27	1.388 (6)
C3—C4	1.522 (7)	C26—C27^i	1.388 (6)
C4—C5	1.557 (8)	C27—C28	1.404 (6)
C4—H4A	0.9800	C27—H27	0.9400
C4—H4B	0.9800	C28—H28	0.9400
C5—C6	1.535 (7)	C29—C30	1.356 (7)
C5—H5A	0.9800	C29—H29	0.9400
C5—H5B	0.9800	C30—C31	1.395 (6)
C6—C7	1.519 (7)	C30—H30	0.9400
C6—C9	1.569 (8)	C31—C30^iii	1.395 (6)
C6—H6	0.9900	C31—C32	1.477 (8)
C7—H7A	0.9800	C32—C33	1.390 (6)
C7—H7B	0.9800	C32—C33^iii	1.390 (6)
C8—H8A	0.9700	C33—C34	1.388 (7)
C8—H8B	0.9700	C33—H33	0.9400
C8—H8C	0.9700	C34—H34	0.9400
C9—C10	1.501 (7)	C35—H35	0.9900
C9—C11	1.514 (8)	C36—H36	0.9900
S1—Ni1—S2	74.05 (3)	O2—C12—S4	124.0 (3)
S1—Ni1—S1^i	176.64 (7)	O2—C12—S3	115.1 (3)
S1—Ni1—S2^i	105.80 (3)	S4—C12—S3	120.8 (2)
S2^i—Ni1—S2	175.03 (7)	O2—C13—C18	113.3 (4)
S3—Ni2—S4	73.54 (3)	O2—C13—C14	108.5 (3)
S3—Ni2—S3^iii	174.96 (7)	C18—C13—C14	104.6 (4)
S3—Ni2—S4^iii	106.36 (3)	O2—C13—H13	110.1
S4^iii—Ni2—S4	177.74 (7)	C18—C13—H13	110.1
N2^ii—Ni1—N1	180	C14—C13—H13	110.1
N2^ii—Ni1—S1	91.68 (3)	C15—C14—C20	101.6 (4)
N1—Ni1—S1	88.32 (3)	C15—C14—C19	114.3 (5)
N2^ii—Ni1—S1^i	91.68 (3)	C20—C14—C19	117.9 (5)
N1—Ni1—S1^i	88.32 (3)	C15—C14—C13	107.0 (4)
N2^ii—Ni1—S2^i	92.48 (3)	C20—C14—C13	100.7 (4)
N1—Ni1—S2^i	87.52 (3)	C19—C14—C13	113.7 (4)
S1^i—Ni1—S2	105.80 (3)	C14—C15—C16	104.8 (4)
S1^i—Ni1—S2^i	74.05 (3)	C14—C15—H15A	110.8
N2^ii—Ni1—S2	92.48 (3)	C16—C15—H15A	110.8
N1—Ni1—S2	87.52 (3)	C14—C15—H15B	110.8
N3—Ni2—N4^ii	180	C16—C15—H15B	110.8
N3—Ni2—S3	92.52 (3)	H15A—C15—H15B	108.9
N4^ii—Ni2—S3	87.48 (3)	C17—C16—C15	102.1 (4)
N3—Ni2—S3^iii	92.52 (3)	C17—C16—H16A	111.3
N4^ii—Ni2—S3^iii	87.48 (3)	C15—C16—H16A	111.3
N3—Ni2—S4^iii	91.13 (3)	C17—C16—H16B	111.3
N4^ii—Ni2—S4^iii	88.87 (3)	C15—C16—H16B	111.3
S3^iii—Ni2—S4^iii	73.54 (3)	H16A—C16—H16B	109.2
N3—Ni2—S4	91.13 (3)	C16—C17—C20	104.2 (5)
N4^ii—Ni2—S4	88.87 (3)	C16—C17—C18	106.9 (5)
S3^iii—Ni2—S4	106.36 (3)	C20—C17—C18	101.5 (4)
C1—S1—Ni1	83.30 (16)	C16—C17—H17	114.3
C1—S2—Ni1	83.14 (15)	C20—C17—H17	114.3
C12—S3—Ni2	83.28 (14)	C18—C17—H17	114.3
C12—S4—Ni2	82.03 (14)	C13—C18—C17	102.1 (4)
C1—O1—C2	121.8 (3)	C13—C18—H18A	111.4
C12—O2—C13	121.9 (3)	C17—C18—H18A	111.4
C23—N1—C23^i	116.3 (6)	C13—C18—H18B	111.4
C23—N1—Ni1	121.9 (3)	C17—C18—H18B	111.4
C23^i—N1—Ni1	121.9 (3)	H18A—C18—H18B	109.2
C28—N2—C28^i	118.1 (5)	C14—C19—H19A	109.5
C28—N2—Ni1^iv	120.9 (3)	C14—C19—H19B	109.5
C28^i—N2—Ni1^iv	120.9 (3)	H19A—C19—H19B	109.5
C29—N3—C29^iii	115.6 (5)	C14—C19—H19C	109.5
C29—N3—Ni2	122.2 (3)	H19A—C19—H19C	109.5
C29^iii—N3—Ni2	122.2 (3)	H19B—C19—H19C	109.5
C34^iii—N4—C34	118.8 (5)	C22—C20—C14	113.8 (5)
C34^iii—N4—Ni2^iv	120.6 (3)	C22—C20—C17	113.8 (5)
C34—N4—Ni2^iv	120.6 (3)	C14—C20—C17	93.3 (4)
O1—C1—S1	125.2 (3)	C22—C20—C21	105.4 (5)
O1—C1—S2	115.8 (3)	C14—C20—C21	115.0 (5)
S1—C1—S2	119.0 (3)	C17—C20—C21	115.7 (5)
O1—C2—C3	109.4 (4)	C20—C21—H21A	109.5
O1—C2—C7	111.2 (4)	C20—C21—H21B	109.5
C3—C2—C7	104.6 (4)	H21A—C21—H21B	109.5
O1—C2—H2	110.5	C20—C21—H21C	109.5
C3—C2—H2	110.5	H21A—C21—H21C	109.5
C7—C2—H2	110.5	H21B—C21—H21C	109.5
C2—C3—C8	112.9 (4)	C20—C22—H22A	109.5
C2—C3—C9	100.3 (4)	C20—C22—H22B	109.5
C8—C3—C9	118.2 (5)	H22A—C22—H22B	109.5
C2—C3—C4	108.0 (4)	C20—C22—H22C	109.5
C8—C3—C4	114.1 (4)	H22A—C22—H22C	109.5
C9—C3—C4	101.8 (4)	H22B—C22—H22C	109.5
C5—C4—C3	104.6 (4)	N1—C23—C24	124.2 (5)
C5—C4—H4A	110.8	N1—C23—H23	117.9
C3—C4—H4A	110.8	C24—C23—H23	117.9
C5—C4—H4B	110.8	C23—C24—C25	118.8 (5)
C3—C4—H4B	110.8	C23—C24—H24	120.6
H4A—C4—H4B	108.9	C25—C24—H24	120.6
C6—C5—C4	102.0 (4)	C24—C25—C24^i	117.7 (6)
C6—C5—H5A	111.4	C24—C25—C26	121.1 (3)
C4—C5—H5A	111.4	C24^i—C25—C26	121.1 (3)
C6—C5—H5B	111.4	C27—C26—C27^i	117.3 (6)
C4—C5—H5B	111.4	C27—C26—C25	121.4 (3)
H5A—C5—H5B	109.2	C27^i—C26—C25	121.4 (3)
C5—C6—C7	107.0 (4)	C28—C27—C26	119.4 (4)
C5—C6—C9	102.9 (4)	C28—C27—H27	120.3
C7—C6—C9	103.0 (4)	C26—C27—H27	120.3
C5—C6—H6	114.2	N2—C28—C27	122.9 (4)
C7—C6—H6	114.2	N2—C28—H28	118.6
C9—C6—H6	114.2	C27—C28—H28	118.6
C6—C7—C2	102.7 (4)	C30—C29—N3	123.4 (4)
C6—C7—H7A	111.2	C30—C29—H29	118.3
C2—C7—H7A	111.2	N3—C29—H29	118.3
C6—C7—H7B	111.2	C29—C30—C31	121.1 (5)
C2—C7—H7B	111.2	C29—C30—H30	119.4
H7A—C7—H7B	109.1	C31—C30—H30	119.4
C3—C8—H8A	109.5	C30—C31—C30^iii	115.3 (6)
C3—C8—H8B	109.5	C30—C31—C32	122.3 (3)
H8A—C8—H8B	109.5	C30^iii—C31—C32	122.3 (3)
C3—C8—H8C	109.5	C33—C32—C33^iii	115.8 (6)
H8A—C8—H8C	109.5	C33—C32—C31	122.1 (3)
H8B—C8—H8C	109.5	C33^iii—C32—C31	122.1 (3)
C10—C9—C3	114.6 (4)	C32—C33—C34	120.7 (5)
C10—C9—C11	107.4 (5)	C32—C33—H33	119.6
C3—C9—C11	114.6 (5)	C34—C33—H33	119.6
C10—C9—C6	113.5 (5)	N4—C34—C33	122.0 (4)
C3—C9—C6	92.3 (4)	N4—C34—H34	119.0
C11—C9—C6	114.2 (5)	C33—C34—H34	119.0
C9—C10—H10A	109.5	Cl3—C35—Cl2	110.2 (5)
C9—C10—H10B	109.5	Cl3—C35—Cl1	107.4 (4)
H10A—C10—H10B	109.5	Cl2—C35—Cl1	112.8 (5)
C9—C10—H10C	109.5	Cl3—C35—H35	108.8
H10A—C10—H10C	109.5	Cl2—C35—H35	108.8
H10B—C10—H10C	109.5	Cl1—C35—H35	108.8
C9—C11—H11A	109.5	Cl5—C36—Cl6	110.9 (4)
C9—C11—H11B	109.5	Cl5—C36—Cl4	109.9 (4)
H11A—C11—H11B	109.5	Cl6—C36—Cl4	109.3 (4)
C9—C11—H11C	109.5	Cl5—C36—H36	108.9
H11A—C11—H11C	109.5	Cl6—C36—H36	108.9
H11B—C11—H11C	109.5	Cl4—C36—H36	108.9
N2^ii—Ni1—S1—C1	−96.54 (17)	C5—C6—C9—C11	62.8 (6)
N1—Ni1—S1—C1	83.46 (17)	C7—C6—C9—C11	173.9 (5)
S2^i—Ni1—S1—C1	170.40 (17)	C13—O2—C12—S4	−2.0 (6)
S2—Ni1—S1—C1	−4.44 (17)	C13—O2—C12—S3	178.8 (3)
N2^ii—Ni1—S2—C1	95.46 (17)	Ni2—S4—C12—O2	175.3 (4)
N1—Ni1—S2—C1	−84.54 (17)	Ni2—S4—C12—S3	−5.5 (3)
S1—Ni1—S2—C1	4.43 (17)	Ni2—S3—C12—O2	−175.2 (4)
S1^i—Ni1—S2—C1	−172.09 (17)	Ni2—S3—C12—S4	5.5 (3)
N3—Ni2—S3—C12	−93.82 (16)	C12—O2—C13—C18	−79.6 (5)
N4^ii—Ni2—S3—C12	86.18 (16)	C12—O2—C13—C14	164.7 (4)
S4^iii—Ni2—S3—C12	174.26 (16)	O2—C13—C14—C15	52.4 (5)
S4—Ni2—S3—C12	−3.39 (16)	C18—C13—C14—C15	−68.8 (5)
N3—Ni2—S4—C12	95.67 (16)	O2—C13—C14—C20	158.2 (4)
N4^ii—Ni2—S4—C12	−84.33 (16)	C18—C13—C14—C20	37.0 (5)
S3—Ni2—S4—C12	3.38 (16)	O2—C13—C14—C19	−74.7 (6)
S3^iii—Ni2—S4—C12	−171.37 (16)	C18—C13—C14—C19	164.1 (5)
S1—Ni1—N1—C23	51.2 (2)	C20—C14—C15—C16	−34.6 (5)
S1^i—Ni1—N1—C23	−128.8 (2)	C19—C14—C15—C16	−162.7 (5)
S2^i—Ni1—N1—C23	−54.7 (2)	C13—C14—C15—C16	70.6 (5)
S2—Ni1—N1—C23	125.3 (2)	C14—C15—C16—C17	0.3 (6)
S1—Ni1—N1—C23^i	−128.8 (2)	C15—C16—C17—C20	34.9 (6)
S1^i—Ni1—N1—C23^i	51.2 (2)	C15—C16—C17—C18	−72.0 (5)
S2^i—Ni1—N1—C23^i	125.3 (2)	O2—C13—C18—C17	−119.3 (4)
S2—Ni1—N1—C23^i	−54.7 (2)	C14—C13—C18—C17	−1.3 (5)
S3—Ni2—N3—C29	143.2 (3)	C16—C17—C18—C13	73.6 (5)
S3^iii—Ni2—N3—C29	−36.8 (3)	C20—C17—C18—C13	−35.2 (5)
S4^iii—Ni2—N3—C29	−110.3 (3)	C15—C14—C20—C22	−64.7 (6)
S4—Ni2—N3—C29	69.7 (3)	C19—C14—C20—C22	61.0 (6)
S3—Ni2—N3—C29^iii	−36.8 (3)	C13—C14—C20—C22	−174.7 (5)
S3^iii—Ni2—N3—C29^iii	143.2 (3)	C15—C14—C20—C17	53.1 (4)
S4^iii—Ni2—N3—C29^iii	69.7 (3)	C19—C14—C20—C17	178.8 (5)
S4—Ni2—N3—C29^iii	−110.3 (3)	C13—C14—C20—C17	−56.9 (4)
C2—O1—C1—S1	19.0 (7)	C15—C14—C20—C21	173.5 (5)
C2—O1—C1—S2	−160.9 (4)	C19—C14—C20—C21	−60.7 (7)
Ni1—S1—C1—O1	−173.0 (5)	C13—C14—C20—C21	63.5 (6)
Ni1—S1—C1—S2	7.0 (3)	C16—C17—C20—C22	63.3 (6)
Ni1—S2—C1—O1	173.0 (4)	C18—C17—C20—C22	174.1 (5)
Ni1—S2—C1—S1	−7.0 (3)	C16—C17—C20—C14	−54.6 (5)
C1—O1—C2—C3	112.4 (5)	C18—C17—C20—C14	56.3 (4)
C1—O1—C2—C7	−132.6 (5)	C16—C17—C20—C21	−174.5 (5)
O1—C2—C3—C8	−75.9 (5)	C18—C17—C20—C21	−63.6 (6)
C7—C2—C3—C8	165.0 (4)	C23^i—N1—C23—C24	−0.2 (4)
O1—C2—C3—C9	157.4 (4)	Ni1—N1—C23—C24	179.8 (4)
C7—C2—C3—C9	38.3 (4)	N1—C23—C24—C25	0.3 (7)
O1—C2—C3—C4	51.3 (5)	C23—C24—C25—C24^i	−0.2 (3)
C7—C2—C3—C4	−67.8 (5)	C23—C24—C25—C26	179.8 (3)
C2—C3—C4—C5	68.8 (5)	C24—C25—C26—C27	19.5 (3)
C8—C3—C4—C5	−164.7 (5)	C24^i—C25—C26—C27	−160.5 (3)
C9—C3—C4—C5	−36.2 (5)	C24—C25—C26—C27^i	−160.5 (3)
C3—C4—C5—C6	0.5 (6)	C24^i—C25—C26—C27^i	19.5 (3)
C4—C5—C6—C7	−72.6 (5)	C27^i—C26—C27—C28	1.0 (3)
C4—C5—C6—C9	35.5 (5)	C25—C26—C27—C28	−179.0 (3)
C5—C6—C7—C2	74.2 (5)	C28^i—N2—C28—C27	1.1 (4)
C9—C6—C7—C2	−33.9 (5)	Ni1^iv—N2—C28—C27	−178.9 (4)
O1—C2—C7—C6	−120.8 (4)	C26—C27—C28—N2	−2.2 (7)
C3—C2—C7—C6	−2.8 (5)	C29^iii—N3—C29—C30	−0.2 (4)
C2—C3—C9—C10	61.3 (5)	Ni2—N3—C29—C30	179.8 (4)
C8—C3—C9—C10	−61.8 (6)	N3—C29—C30—C31	0.4 (8)
C4—C3—C9—C10	172.3 (5)	C29—C30—C31—C30^iii	−0.2 (4)
C2—C3—C9—C11	−173.8 (5)	C29—C30—C31—C32	179.8 (4)
C8—C3—C9—C11	63.0 (6)	C30—C31—C32—C33	−20.9 (3)
C4—C3—C9—C11	−62.8 (6)	C30^iii—C31—C32—C33	159.1 (3)
C2—C3—C9—C6	−55.9 (4)	C30—C31—C32—C33^iii	159.1 (3)
C8—C3—C9—C6	−179.0 (5)	C30^iii—C31—C32—C33^iii	−20.9 (3)
C4—C3—C9—C6	55.2 (4)	C33^iii—C32—C33—C34	−0.3 (4)
C5—C6—C9—C10	−173.8 (4)	C31—C32—C33—C34	179.7 (4)
C7—C6—C9—C10	−62.6 (6)	C34^iii—N4—C34—C33	−0.3 (4)
C5—C6—C9—C3	−55.6 (4)	Ni2^iv—N4—C34—C33	179.7 (4)
C7—C6—C9—C3	55.5 (4)	C32—C33—C34—N4	0.6 (7)

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