Tris(1,10-phenanthroline)nickel(II) di-μ-iodo-bis­(diiodo­mercurate) N,N-dimethyl­formamide solvate monohydrate

In the title compound, [Ni(C₁₂H₈N₂)₃][Hg₂I₆]·C₃H₇NO·H₂O, the Ni^II center has a distorted octa­hedral coordination geometry formed by six N atoms from three phen ligands. Each Hg^II ion is coordinated by two monodentate and two bidentate I⁻ ions in a distorted tetra­hedral geometry.

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.041
• wR factor = 0.095
• Data-to-parameter ratio = 20.7

checkCIF/PLATON results

No syntax errors found



Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.130     0.247
            Tmin and Tmax expected:      0.046     0.144
            RR =      1.632
            Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.56
PLAT233_ALERT_4_B Hirshfeld (M-X Solvent)    Hg1    -   I3      ..      76.75 su
PLAT233_ALERT_4_B Hirshfeld (M-X Solvent)    Hg1    -   I4      ..      68.13 su
PLAT233_ALERT_4_B Hirshfeld (M-X Solvent)    Hg2    -   I3      ..      73.02 su
PLAT233_ALERT_4_B Hirshfeld (M-X Solvent)    Hg2    -   I4      ..      63.90 su
PLAT233_ALERT_4_B Hirshfeld (M-X Solvent)    Hg2    -   I5      ..      21.45 su
PLAT420_ALERT_2_B D-H Without Acceptor       O2     -   H2A    ...          ?

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.58
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        C37
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         N7
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.581
            Tmax scaled      0.144 Tmin scaled      0.076

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   8 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1997); software used to prepare material for publication: SHELXTL.

Tris(1,10-phenanthroline)nickel(II) di-iodo-bis(diiodomercurate) N,N'-dimethylformamide monohydrate

Crystal data

[Ni(C12H8N2)3][Hg2I6]·C3H7NO·H2O	F(000) = 3352
Mr = 1853.01	Dx = 2.591 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6415 reflections
a = 12.6312 (17) Å	θ = 2.2–25.3°
b = 18.756 (3) Å	µ = 10.78 mm^−1
c = 20.197 (3) Å	T = 292 K
β = 96.846 (2)°	Block, red
V = 4750.8 (11) Å^3	0.32 × 0.26 × 0.18 mm
Z = 4

Data collection

Bruker SMART CCD area-detector diffractometer	10830 independent reflections
Radiation source: fine-focus sealed tube	7281 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.039
φ and ω scans	θmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan (SADABS; Sheldrick, 1997)	h = −16→16
Tmin = 0.130, Tmax = 0.247	k = −24→24
30627 measured reflections	l = −26→19

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.095	H atoms treated by a mixture of independent and constrained refinement
S = 0.98	w = 1/[σ^2(Fo^2) + (0.0404P)^2] where P = (Fo^2 + 2Fc^2)/3
10830 reflections	(Δ/σ)max = 0.001
522 parameters	Δρmax = 1.01 e Å^−3
32 restraints	Δρmin = −0.81 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
Hg1	0.28198 (3)	0.668346 (18)	0.341849 (18)	0.07024 (11)
I1	0.25024 (4)	0.57108 (3)	0.43552 (3)	0.05855 (14)
I2	0.46197 (4)	0.67916 (3)	0.28346 (3)	0.06627 (15)
I3	0.23858 (4)	0.80672 (3)	0.40288 (3)	0.06378 (15)
I4	0.08760 (4)	0.67375 (3)	0.24721 (3)	0.06692 (15)
Hg2	0.03988 (3)	0.805950 (17)	0.313011 (18)	0.06933 (11)
I5	0.05871 (3)	0.91521 (2)	0.22614 (3)	0.05534 (13)
I6	−0.13685 (4)	0.79760 (3)	0.37484 (3)	0.06928 (16)
Ni1	0.65666 (5)	0.70408 (4)	0.58026 (3)	0.02896 (16)
N1	0.6402 (4)	0.6278 (2)	0.5046 (2)	0.0324 (10)
N2	0.8163 (4)	0.6940 (2)	0.5609 (2)	0.0340 (11)
N3	0.6694 (3)	0.6266 (2)	0.6547 (2)	0.0309 (10)
N4	0.4982 (3)	0.7006 (2)	0.6023 (2)	0.0317 (11)
N5	0.6921 (3)	0.7901 (2)	0.6454 (2)	0.0340 (11)
N6	0.6275 (3)	0.7896 (2)	0.5139 (2)	0.0328 (11)
C1	0.5528 (5)	0.5946 (3)	0.4780 (3)	0.0448 (15)
H1	0.4889	0.6045	0.4948	0.054*
C2	0.5517 (5)	0.5458 (3)	0.4262 (3)	0.0524 (17)
H2	0.4886	0.5239	0.4085	0.063*
C3	0.6451 (6)	0.5308 (4)	0.4020 (3)	0.0590 (19)
H3	0.6459	0.4988	0.3669	0.071*
C4	0.7397 (5)	0.5629 (3)	0.4294 (3)	0.0470 (16)
C5	0.8403 (6)	0.5487 (5)	0.4095 (4)	0.069 (2)
H5	0.8455	0.5156	0.3758	0.082*
C6	0.9296 (6)	0.5813 (4)	0.4374 (4)	0.070 (2)
H6	0.9944	0.5708	0.4222	0.084*
C7	0.9264 (5)	0.6317 (4)	0.4899 (3)	0.0481 (16)
C8	1.0153 (5)	0.6684 (4)	0.5226 (4)	0.064 (2)
H8	1.0826	0.6611	0.5095	0.077*
C9	1.0033 (5)	0.7133 (4)	0.5721 (4)	0.0584 (19)
H9	1.0624	0.7364	0.5943	0.070*
C10	0.9026 (5)	0.7257 (3)	0.5907 (3)	0.0436 (15)
H10	0.8955	0.7575	0.6252	0.052*
C11	0.8272 (4)	0.6468 (3)	0.5118 (3)	0.0342 (13)
C12	0.7338 (5)	0.6120 (3)	0.4816 (3)	0.0371 (14)
C13	0.7528 (5)	0.5890 (3)	0.6787 (3)	0.0420 (15)
H13	0.8167	0.5964	0.6611	0.050*
C14	0.7507 (5)	0.5385 (3)	0.7294 (3)	0.0513 (17)
H14	0.8115	0.5121	0.7438	0.062*
C15	0.6594 (5)	0.5280 (3)	0.7574 (3)	0.0467 (16)
H15	0.6571	0.4951	0.7916	0.056*
C16	0.5677 (5)	0.5682 (3)	0.7333 (3)	0.0392 (14)
C17	0.4683 (5)	0.5619 (3)	0.7601 (3)	0.0467 (16)
H17	0.4615	0.5300	0.7946	0.056*
C18	0.3844 (5)	0.6021 (3)	0.7353 (3)	0.0453 (16)
H18	0.3213	0.5989	0.7547	0.054*
C19	0.3886 (4)	0.6494 (3)	0.6806 (3)	0.0362 (14)
C20	0.3034 (5)	0.6902 (3)	0.6522 (4)	0.0488 (17)
H20	0.2378	0.6874	0.6686	0.059*
C21	0.3162 (5)	0.7341 (4)	0.6006 (4)	0.0544 (18)
H21	0.2595	0.7618	0.5814	0.065*
C22	0.4146 (5)	0.7376 (3)	0.5764 (3)	0.0469 (16)
H22	0.4218	0.7673	0.5403	0.056*
C23	0.4854 (4)	0.6565 (3)	0.6537 (3)	0.0297 (12)
C24	0.5773 (4)	0.6160 (3)	0.6822 (3)	0.0298 (12)
C25	0.7256 (5)	0.7889 (3)	0.7095 (3)	0.0427 (15)
H25	0.7310	0.7452	0.7314	0.051*
C26	0.7538 (5)	0.8512 (4)	0.7466 (3)	0.0521 (17)
H26	0.7783	0.8484	0.7918	0.063*
C27	0.7444 (5)	0.9160 (3)	0.7149 (3)	0.0489 (16)
H27	0.7634	0.9577	0.7382	0.059*
C28	0.7051 (4)	0.9183 (3)	0.6462 (3)	0.0404 (15)
C29	0.6930 (5)	0.9836 (3)	0.6091 (4)	0.0527 (18)
H29	0.7100	1.0266	0.6306	0.063*
C30	0.6572 (6)	0.9836 (3)	0.5436 (4)	0.0584 (19)
H30	0.6481	1.0265	0.5206	0.070*
C31	0.6333 (5)	0.9183 (3)	0.5093 (3)	0.0426 (15)
C32	0.5943 (5)	0.9150 (4)	0.4410 (4)	0.0530 (18)
H32	0.5827	0.9567	0.4162	0.064*
C33	0.5739 (5)	0.8507 (4)	0.4118 (3)	0.0547 (18)
H33	0.5473	0.8478	0.3669	0.066*
C34	0.5933 (5)	0.7879 (3)	0.4501 (3)	0.0437 (15)
H34	0.5813	0.7439	0.4293	0.052*
C35	0.6461 (4)	0.8539 (3)	0.5440 (3)	0.0308 (12)
C36	0.6821 (4)	0.8535 (3)	0.6130 (3)	0.0343 (13)
C38	0.0226 (11)	0.5070 (7)	0.1166 (7)	0.166 (5)
H38A	0.0839	0.4769	0.1267	0.248*
H38B	−0.0365	0.4789	0.0970	0.248*
H38C	0.0048	0.5287	0.1569	0.248*
C39	−0.0543 (10)	0.5904 (7)	0.0427 (7)	0.154 (5)
H39A	−0.0911	0.6105	0.0772	0.230*
H39B	−0.0977	0.5539	0.0198	0.230*
H39C	−0.0405	0.6270	0.0117	0.230*
N7	0.0452 (6)	0.5598 (4)	0.0719 (3)	0.0719 (18)
C37	0.1349 (14)	0.5912 (9)	0.0575 (8)	0.167 (6)
H37	0.1379	0.6298	0.0288	0.251*
O1	0.2145 (8)	0.5605 (6)	0.0885 (6)	0.190 (4)
O2	0.4252 (6)	0.9111 (4)	0.6155 (4)	0.099 (2)
H2A	0.448 (9)	0.879 (4)	0.641 (5)	0.149*
H2B	0.361 (2)	0.917 (6)	0.618 (6)	0.149*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Hg1	0.0671 (2)	0.0679 (2)	0.0777 (2)	0.01110 (16)	0.01654 (17)	0.02207 (18)
I1	0.0515 (3)	0.0576 (3)	0.0684 (3)	0.0082 (2)	0.0147 (2)	0.0146 (2)
I2	0.0628 (3)	0.0766 (4)	0.0604 (3)	0.0007 (3)	0.0111 (3)	0.0107 (3)
I3	0.0741 (3)	0.0489 (3)	0.0629 (3)	0.0025 (2)	−0.0139 (3)	−0.0081 (2)
I4	0.0744 (3)	0.0541 (3)	0.0659 (3)	0.0099 (2)	−0.0178 (3)	−0.0136 (3)
Hg2	0.0686 (2)	0.0635 (2)	0.0786 (2)	0.00517 (15)	0.02013 (18)	0.01511 (17)
I5	0.0458 (2)	0.0570 (3)	0.0644 (3)	−0.0014 (2)	0.0115 (2)	0.0113 (2)
I6	0.0700 (3)	0.0768 (4)	0.0639 (3)	−0.0167 (3)	0.0196 (3)	−0.0070 (3)
Ni1	0.0301 (4)	0.0264 (4)	0.0304 (4)	−0.0003 (3)	0.0040 (3)	0.0003 (3)
N1	0.039 (3)	0.031 (3)	0.027 (3)	−0.003 (2)	0.001 (2)	−0.001 (2)
N2	0.031 (3)	0.032 (3)	0.037 (3)	0.000 (2)	−0.001 (2)	0.001 (2)
N3	0.033 (2)	0.028 (2)	0.032 (3)	0.0027 (19)	0.004 (2)	0.003 (2)
N4	0.029 (2)	0.029 (2)	0.037 (3)	−0.001 (2)	0.003 (2)	0.002 (2)
N5	0.033 (3)	0.030 (3)	0.039 (3)	0.001 (2)	0.004 (2)	−0.001 (2)
N6	0.032 (2)	0.035 (3)	0.031 (3)	−0.002 (2)	0.003 (2)	0.001 (2)
C1	0.045 (4)	0.043 (4)	0.045 (4)	0.000 (3)	0.002 (3)	0.006 (3)
C2	0.054 (4)	0.050 (4)	0.048 (4)	−0.005 (3)	−0.013 (3)	−0.013 (3)
C3	0.087 (6)	0.046 (4)	0.040 (4)	0.001 (4)	−0.007 (4)	−0.017 (3)
C4	0.058 (4)	0.044 (4)	0.039 (4)	0.013 (3)	0.005 (3)	−0.005 (3)
C5	0.069 (5)	0.085 (6)	0.054 (5)	0.016 (4)	0.016 (4)	−0.025 (4)
C6	0.061 (5)	0.082 (6)	0.071 (6)	0.020 (4)	0.027 (4)	−0.011 (5)
C7	0.045 (4)	0.056 (4)	0.046 (4)	0.009 (3)	0.015 (3)	−0.002 (3)
C8	0.038 (4)	0.089 (6)	0.068 (5)	0.004 (4)	0.017 (4)	0.000 (5)
C9	0.038 (4)	0.073 (5)	0.064 (5)	−0.011 (3)	0.005 (4)	−0.007 (4)
C10	0.039 (3)	0.045 (4)	0.046 (4)	−0.007 (3)	0.004 (3)	−0.002 (3)
C11	0.044 (3)	0.032 (3)	0.027 (3)	0.004 (3)	0.007 (3)	0.005 (3)
C12	0.052 (4)	0.025 (3)	0.034 (3)	0.003 (3)	0.004 (3)	0.005 (3)
C13	0.041 (3)	0.044 (4)	0.041 (4)	0.007 (3)	0.003 (3)	0.009 (3)
C14	0.058 (4)	0.041 (4)	0.053 (4)	0.011 (3)	−0.002 (3)	0.014 (3)
C15	0.052 (4)	0.042 (4)	0.047 (4)	−0.003 (3)	0.005 (3)	0.010 (3)
C16	0.053 (4)	0.032 (3)	0.031 (3)	−0.009 (3)	−0.001 (3)	0.000 (3)
C17	0.060 (4)	0.049 (4)	0.033 (4)	−0.019 (3)	0.013 (3)	−0.002 (3)
C18	0.041 (4)	0.056 (4)	0.041 (4)	−0.013 (3)	0.014 (3)	−0.004 (3)
C19	0.029 (3)	0.040 (3)	0.040 (4)	−0.009 (3)	0.008 (3)	−0.012 (3)
C20	0.030 (3)	0.055 (4)	0.065 (5)	−0.005 (3)	0.018 (3)	−0.008 (4)
C21	0.031 (3)	0.059 (4)	0.072 (5)	0.007 (3)	0.002 (3)	0.005 (4)
C22	0.041 (4)	0.043 (4)	0.056 (4)	0.007 (3)	0.004 (3)	0.012 (3)
C23	0.033 (3)	0.024 (3)	0.033 (3)	−0.004 (2)	0.006 (2)	−0.010 (2)
C24	0.037 (3)	0.026 (3)	0.026 (3)	−0.005 (2)	0.000 (2)	0.000 (2)
C25	0.050 (4)	0.041 (4)	0.035 (4)	0.002 (3)	−0.003 (3)	0.003 (3)
C26	0.059 (4)	0.056 (4)	0.039 (4)	0.004 (3)	−0.004 (3)	−0.017 (3)
C27	0.055 (4)	0.041 (4)	0.051 (4)	−0.002 (3)	0.005 (3)	−0.017 (3)
C28	0.041 (3)	0.038 (3)	0.044 (4)	−0.008 (3)	0.011 (3)	−0.013 (3)
C29	0.060 (4)	0.027 (3)	0.072 (5)	−0.002 (3)	0.015 (4)	−0.008 (3)
C30	0.080 (5)	0.029 (3)	0.068 (5)	0.001 (3)	0.019 (4)	0.013 (4)
C31	0.046 (4)	0.036 (3)	0.048 (4)	0.007 (3)	0.015 (3)	0.005 (3)
C32	0.062 (4)	0.046 (4)	0.053 (5)	0.010 (3)	0.012 (4)	0.018 (4)
C33	0.063 (4)	0.062 (5)	0.037 (4)	0.003 (4)	−0.001 (3)	0.017 (4)
C34	0.050 (4)	0.044 (4)	0.035 (4)	0.000 (3)	−0.002 (3)	0.002 (3)
C35	0.029 (3)	0.033 (3)	0.030 (3)	0.004 (2)	0.003 (2)	0.002 (3)
C36	0.032 (3)	0.032 (3)	0.041 (4)	0.002 (2)	0.009 (3)	0.000 (3)
C38	0.208 (9)	0.146 (8)	0.143 (9)	−0.007 (7)	0.024 (8)	0.007 (7)
C39	0.152 (8)	0.151 (8)	0.154 (9)	0.034 (7)	0.004 (7)	−0.020 (7)
N7	0.080 (4)	0.073 (4)	0.065 (4)	−0.015 (4)	0.017 (4)	0.000 (3)
C37	0.191 (10)	0.154 (9)	0.159 (9)	−0.002 (8)	0.029 (8)	−0.044 (8)
O1	0.155 (7)	0.211 (8)	0.200 (8)	0.025 (6)	0.002 (6)	−0.077 (7)
O2	0.104 (5)	0.079 (5)	0.119 (6)	0.004 (4)	0.035 (5)	0.006 (4)

Geometric parameters (Å, º)

Hg1—I2	2.6907 (6)	C15—C16	1.419 (8)
Hg1—I1	2.6924 (6)	C15—H15	0.93
Hg1—I4	2.9280 (7)	C16—C24	1.384 (7)
Hg1—I3	2.9525 (7)	C16—C17	1.429 (8)
I3—Hg2	2.9168 (7)	C17—C18	1.348 (9)
I4—Hg2	2.9101 (7)	C17—H17	0.93
Hg2—I6	2.6892 (7)	C18—C19	1.423 (8)
Hg2—I5	2.7265 (6)	C18—H18	0.93
Ni1—N3	2.083 (4)	C19—C20	1.388 (9)
Ni1—N1	2.085 (4)	C19—C23	1.402 (7)
Ni1—N6	2.095 (5)	C20—C21	1.354 (9)
Ni1—N5	2.096 (5)	C20—H20	0.93
Ni1—N4	2.103 (4)	C21—C22	1.391 (8)
Ni1—N2	2.107 (5)	C21—H21	0.93
N1—C1	1.325 (7)	C22—H22	0.93
N1—C12	1.354 (7)	C23—C24	1.448 (7)
N2—C10	1.321 (7)	C25—C26	1.410 (9)
N2—C11	1.350 (7)	C25—H25	0.93
N3—C13	1.312 (7)	C26—C27	1.371 (9)
N3—C24	1.362 (6)	C26—H26	0.93
N4—C22	1.318 (7)	C27—C28	1.418 (9)
N4—C23	1.352 (7)	C27—H27	0.93
N5—C25	1.313 (7)	C28—C36	1.403 (8)
N5—C36	1.357 (7)	C28—C29	1.433 (9)
N6—C34	1.309 (7)	C29—C30	1.346 (10)
N6—C35	1.357 (7)	C29—H29	0.93
C1—C2	1.389 (9)	C30—C31	1.421 (9)
C1—H1	0.93	C30—H30	0.93
C2—C3	1.359 (9)	C31—C35	1.396 (8)
C2—H2	0.93	C31—C32	1.410 (9)
C3—C4	1.392 (9)	C32—C33	1.355 (9)
C3—H3	0.93	C32—H32	0.93
C4—C5	1.404 (9)	C33—C34	1.415 (9)
C4—C12	1.408 (8)	C33—H33	0.93
C5—C6	1.346 (10)	C34—H34	0.93
C5—H5	0.93	C35—C36	1.413 (8)
C6—C7	1.424 (10)	C38—N7	1.393 (13)
C6—H6	0.93	C38—H38A	0.96
C7—C11	1.406 (8)	C38—H38B	0.96
C7—C8	1.411 (9)	C38—H38C	0.96
C8—C9	1.331 (10)	C39—N7	1.442 (13)
C8—H8	0.93	C39—H39A	0.96
C9—C10	1.388 (8)	C39—H39B	0.96
C9—H9	0.93	C39—H39C	0.96
C10—H10	0.93	N7—C37	1.339 (16)
C11—C12	1.420 (8)	C37—O1	1.259 (17)
C13—C14	1.398 (8)	C37—H37	0.93
C13—H13	0.93	O2—H2A	0.82 (9)
C14—C15	1.358 (9)	O2—H2B	0.83 (4)
C14—H14	0.93
I2—Hg1—I1	124.290 (19)	C15—C14—H14	120.2
I2—Hg1—I4	113.44 (2)	C13—C14—H14	120.2
I1—Hg1—I4	107.38 (2)	C14—C15—C16	118.7 (6)
I2—Hg1—I3	108.99 (2)	C14—C15—H15	120.6
I1—Hg1—I3	104.57 (2)	C16—C15—H15	120.6
I4—Hg1—I3	93.392 (17)	C24—C16—C15	117.3 (6)
Hg2—I3—Hg1	85.677 (16)	C24—C16—C17	119.7 (6)
Hg2—I4—Hg1	86.249 (17)	C15—C16—C17	123.0 (6)
I6—Hg2—I5	118.915 (19)	C18—C17—C16	120.0 (6)
I6—Hg2—I4	113.02 (2)	C18—C17—H17	120.0
I5—Hg2—I4	107.93 (2)	C16—C17—H17	120.0
I6—Hg2—I3	114.31 (2)	C17—C18—C19	122.4 (6)
I5—Hg2—I3	105.198 (18)	C17—C18—H18	118.8
I4—Hg2—I3	94.515 (17)	C19—C18—H18	118.8
N3—Ni1—N1	92.44 (18)	C20—C19—C23	117.2 (6)
N3—Ni1—N6	171.29 (17)	C20—C19—C18	124.4 (5)
N1—Ni1—N6	93.57 (18)	C23—C19—C18	118.4 (5)
N3—Ni1—N5	95.22 (18)	C21—C20—C19	119.7 (6)
N1—Ni1—N5	169.48 (18)	C21—C20—H20	120.1
N6—Ni1—N5	79.67 (19)	C19—C20—H20	120.1
N3—Ni1—N4	79.57 (17)	C20—C21—C22	119.5 (6)
N1—Ni1—N4	96.85 (18)	C20—C21—H21	120.2
N6—Ni1—N4	93.45 (17)	C22—C21—H21	120.2
N5—Ni1—N4	91.63 (17)	N4—C22—C21	122.9 (6)
N3—Ni1—N2	94.47 (17)	N4—C22—H22	118.5
N1—Ni1—N2	79.46 (18)	C21—C22—H22	118.5
N6—Ni1—N2	92.82 (17)	N4—C23—C19	123.0 (5)
N5—Ni1—N2	92.74 (18)	N4—C23—C24	117.6 (5)
N4—Ni1—N2	172.91 (17)	C19—C23—C24	119.4 (5)
C1—N1—C12	118.5 (5)	N3—C24—C16	123.7 (5)
C1—N1—Ni1	128.7 (4)	N3—C24—C23	116.4 (5)
C12—N1—Ni1	112.8 (4)	C16—C24—C23	119.9 (5)
C10—N2—C11	118.6 (5)	N5—C25—C26	122.7 (6)
C10—N2—Ni1	129.1 (4)	N5—C25—H25	118.6
C11—N2—Ni1	112.3 (4)	C26—C25—H25	118.6
C13—N3—C24	117.3 (5)	C27—C26—C25	118.9 (6)
C13—N3—Ni1	129.1 (4)	C27—C26—H26	120.5
C24—N3—Ni1	113.6 (3)	C25—C26—H26	120.5
C22—N4—C23	117.6 (5)	C26—C27—C28	119.0 (6)
C22—N4—Ni1	129.6 (4)	C26—C27—H27	120.5
C23—N4—Ni1	112.6 (3)	C28—C27—H27	120.5
C25—N5—C36	119.4 (5)	C36—C28—C27	118.0 (6)
C25—N5—Ni1	128.8 (4)	C36—C28—C29	119.2 (6)
C36—N5—Ni1	111.8 (4)	C27—C28—C29	122.8 (6)
C34—N6—C35	118.8 (5)	C30—C29—C28	121.1 (6)
C34—N6—Ni1	128.5 (4)	C30—C29—H29	119.5
C35—N6—Ni1	112.7 (4)	C28—C29—H29	119.5
N1—C1—C2	123.2 (6)	C29—C30—C31	120.4 (6)
N1—C1—H1	118.4	C29—C30—H30	119.8
C2—C1—H1	118.4	C31—C30—H30	119.8
C3—C2—C1	118.4 (6)	C35—C31—C32	117.3 (6)
C3—C2—H2	120.8	C35—C31—C30	119.8 (6)
C1—C2—H2	120.8	C32—C31—C30	122.9 (6)
C2—C3—C4	120.5 (6)	C33—C32—C31	119.4 (6)
C2—C3—H3	119.7	C33—C32—H32	120.3
C4—C3—H3	119.7	C31—C32—H32	120.3
C3—C4—C5	124.6 (7)	C32—C33—C34	119.5 (6)
C3—C4—C12	117.5 (6)	C32—C33—H33	120.2
C5—C4—C12	117.9 (6)	C34—C33—H33	120.2
C6—C5—C4	122.4 (7)	N6—C34—C33	122.1 (6)
C6—C5—H5	118.8	N6—C34—H34	118.9
C4—C5—H5	118.8	C33—C34—H34	118.9
C5—C6—C7	121.1 (6)	N6—C35—C31	122.7 (5)
C5—C6—H6	119.4	N6—C35—C36	117.1 (5)
C7—C6—H6	119.4	C31—C35—C36	120.2 (5)
C11—C7—C8	116.4 (6)	N5—C36—C28	121.8 (5)
C11—C7—C6	118.1 (6)	N5—C36—C35	118.8 (5)
C8—C7—C6	125.5 (6)	C28—C36—C35	119.4 (5)
C9—C8—C7	120.3 (6)	N7—C38—H38A	109.5
C9—C8—H8	119.8	N7—C38—H38B	109.5
C7—C8—H8	119.8	H38A—C38—H38B	109.5
C8—C9—C10	119.9 (6)	N7—C38—H38C	109.5
C8—C9—H9	120.0	H38A—C38—H38C	109.5
C10—C9—H9	120.0	H38B—C38—H38C	109.5
N2—C10—C9	122.3 (6)	N7—C39—H39A	109.5
N2—C10—H10	118.8	N7—C39—H39B	109.5
C9—C10—H10	118.8	H39A—C39—H39B	109.5
N2—C11—C7	122.4 (6)	N7—C39—H39C	109.5
N2—C11—C12	117.7 (5)	H39A—C39—H39C	109.5
C7—C11—C12	119.9 (6)	H39B—C39—H39C	109.5
N1—C12—C4	121.8 (5)	C37—N7—C38	134.3 (12)
N1—C12—C11	117.8 (5)	C37—N7—C39	117.1 (11)
C4—C12—C11	120.4 (6)	C38—N7—C39	108.1 (9)
N3—C13—C14	123.4 (6)	O1—C37—N7	109.7 (16)
N3—C13—H13	118.3	O1—C37—H37	125.2
C14—C13—H13	118.3	N7—C37—H37	125.2
C15—C14—C13	119.6 (6)	H2A—O2—H2B	109 (10)
I2—Hg1—I3—Hg2	119.30 (2)	C1—N1—C12—C4	1.5 (8)
I1—Hg1—I3—Hg2	−105.861 (19)	Ni1—N1—C12—C4	−178.6 (4)
I4—Hg1—I3—Hg2	3.080 (17)	C1—N1—C12—C11	−178.5 (5)
I2—Hg1—I4—Hg2	−115.48 (2)	Ni1—N1—C12—C11	1.4 (6)
I1—Hg1—I4—Hg2	103.34 (2)	C3—C4—C12—N1	0.0 (9)
I3—Hg1—I4—Hg2	−3.085 (17)	C5—C4—C12—N1	−178.8 (6)
Hg1—I4—Hg2—I6	−115.70 (2)	C3—C4—C12—C11	−180.0 (6)
Hg1—I4—Hg2—I5	110.701 (19)	C5—C4—C12—C11	1.2 (9)
Hg1—I4—Hg2—I3	3.127 (18)	N2—C11—C12—N1	−0.8 (8)
Hg1—I3—Hg2—I6	114.68 (2)	C7—C11—C12—N1	179.5 (5)
Hg1—I3—Hg2—I5	−113.06 (2)	N2—C11—C12—C4	179.2 (5)
Hg1—I3—Hg2—I4	−3.103 (17)	C7—C11—C12—C4	−0.6 (8)
N3—Ni1—N1—C1	84.7 (5)	C24—N3—C13—C14	1.3 (9)
N6—Ni1—N1—C1	−89.0 (5)	Ni1—N3—C13—C14	179.7 (5)
N5—Ni1—N1—C1	−138.6 (9)	N3—C13—C14—C15	−1.9 (10)
N4—Ni1—N1—C1	4.9 (5)	C13—C14—C15—C16	1.1 (10)
N2—Ni1—N1—C1	178.8 (5)	C14—C15—C16—C24	0.1 (9)
N3—Ni1—N1—C12	−95.2 (4)	C14—C15—C16—C17	−179.0 (6)
N6—Ni1—N1—C12	91.1 (4)	C24—C16—C17—C18	0.3 (9)
N5—Ni1—N1—C12	41.5 (12)	C15—C16—C17—C18	179.4 (6)
N4—Ni1—N1—C12	−175.0 (4)	C16—C17—C18—C19	2.9 (9)
N2—Ni1—N1—C12	−1.1 (4)	C17—C18—C19—C20	178.0 (6)
N3—Ni1—N2—C10	−86.2 (5)	C17—C18—C19—C23	−3.0 (9)
N1—Ni1—N2—C10	−177.8 (5)	C23—C19—C20—C21	0.4 (9)
N6—Ni1—N2—C10	89.0 (5)	C18—C19—C20—C21	179.3 (6)
N5—Ni1—N2—C10	9.3 (5)	C19—C20—C21—C22	0.3 (10)
N3—Ni1—N2—C11	92.4 (4)	C23—N4—C22—C21	1.5 (9)
N1—Ni1—N2—C11	0.7 (4)	Ni1—N4—C22—C21	−173.8 (5)
N6—Ni1—N2—C11	−92.4 (4)	C20—C21—C22—N4	−1.3 (11)
N5—Ni1—N2—C11	−172.2 (4)	C22—N4—C23—C19	−0.8 (8)
N1—Ni1—N3—C13	81.1 (5)	Ni1—N4—C23—C19	175.3 (4)
N5—Ni1—N3—C13	−91.6 (5)	C22—N4—C23—C24	−180.0 (5)
N4—Ni1—N3—C13	177.7 (5)	Ni1—N4—C23—C24	−3.9 (6)
N2—Ni1—N3—C13	1.5 (5)	C20—C19—C23—N4	−0.1 (8)
N1—Ni1—N3—C24	−100.4 (4)	C18—C19—C23—N4	−179.1 (5)
N5—Ni1—N3—C24	86.8 (4)	C20—C19—C23—C24	179.0 (5)
N4—Ni1—N3—C24	−3.9 (4)	C18—C19—C23—C24	0.0 (8)
N2—Ni1—N3—C24	−180.0 (4)	C13—N3—C24—C16	0.0 (8)
N3—Ni1—N4—C22	179.6 (5)	Ni1—N3—C24—C16	−178.7 (4)
N1—Ni1—N4—C22	−89.1 (5)	C13—N3—C24—C23	−178.3 (5)
N6—Ni1—N4—C22	4.9 (5)	Ni1—N3—C24—C23	3.0 (6)
N5—Ni1—N4—C22	84.6 (5)	C15—C16—C24—N3	−0.7 (8)
N3—Ni1—N4—C23	4.1 (3)	C17—C16—C24—N3	178.5 (5)
N1—Ni1—N4—C23	95.4 (4)	C15—C16—C24—C23	177.6 (5)
N6—Ni1—N4—C23	−170.6 (4)	C17—C16—C24—C23	−3.3 (8)
N5—Ni1—N4—C23	−90.9 (4)	N4—C23—C24—N3	0.6 (7)
N3—Ni1—N5—C25	8.6 (5)	C19—C23—C24—N3	−178.5 (5)
N1—Ni1—N5—C25	−128.0 (10)	N4—C23—C24—C16	−177.7 (5)
N6—Ni1—N5—C25	−178.5 (5)	C19—C23—C24—C16	3.1 (8)
N4—Ni1—N5—C25	88.3 (5)	C36—N5—C25—C26	−1.1 (9)
N2—Ni1—N5—C25	−86.2 (5)	Ni1—N5—C25—C26	175.4 (4)
N3—Ni1—N5—C36	−174.8 (3)	N5—C25—C26—C27	1.0 (9)
N1—Ni1—N5—C36	48.7 (11)	C25—C26—C27—C28	0.9 (9)
N6—Ni1—N5—C36	−1.9 (3)	C26—C27—C28—C36	−2.8 (9)
N4—Ni1—N5—C36	−95.1 (4)	C26—C27—C28—C29	−179.8 (6)
N2—Ni1—N5—C36	90.5 (4)	C36—C28—C29—C30	1.8 (9)
N1—Ni1—N6—C34	10.1 (5)	C27—C28—C29—C30	178.8 (6)
N5—Ni1—N6—C34	−178.0 (5)	C28—C29—C30—C31	−1.7 (11)
N4—Ni1—N6—C34	−86.9 (5)	C29—C30—C31—C35	0.6 (10)
N2—Ni1—N6—C34	89.8 (5)	C29—C30—C31—C32	179.2 (6)
N1—Ni1—N6—C35	−171.2 (3)	C35—C31—C32—C33	−1.7 (9)
N5—Ni1—N6—C35	0.7 (3)	C30—C31—C32—C33	179.7 (6)
N4—Ni1—N6—C35	91.7 (4)	C31—C32—C33—C34	−0.8 (10)
N2—Ni1—N6—C35	−91.6 (4)	C35—N6—C34—C33	−0.7 (9)
C12—N1—C1—C2	−1.9 (9)	Ni1—N6—C34—C33	177.9 (4)
Ni1—N1—C1—C2	178.2 (5)	C32—C33—C34—N6	2.1 (10)
N1—C1—C2—C3	0.6 (10)	C34—N6—C35—C31	−2.0 (8)
C1—C2—C3—C4	1.0 (10)	Ni1—N6—C35—C31	179.2 (4)
C2—C3—C4—C5	177.5 (7)	C34—N6—C35—C36	179.4 (5)
C2—C3—C4—C12	−1.2 (10)	Ni1—N6—C35—C36	0.6 (6)
C3—C4—C5—C6	179.8 (8)	C32—C31—C35—N6	3.2 (8)
C12—C4—C5—C6	−1.5 (12)	C30—C31—C35—N6	−178.1 (5)
C4—C5—C6—C7	0.9 (13)	C32—C31—C35—C36	−178.3 (5)
C5—C6—C7—C11	−0.2 (11)	C30—C31—C35—C36	0.4 (8)
C5—C6—C7—C8	179.6 (8)	C25—N5—C36—C28	−1.0 (8)
C11—C7—C8—C9	1.3 (11)	Ni1—N5—C36—C28	−177.9 (4)
C6—C7—C8—C9	−178.5 (8)	C25—N5—C36—C35	179.9 (5)
C7—C8—C9—C10	−1.7 (12)	Ni1—N5—C36—C35	2.9 (6)
C11—N2—C10—C9	1.4 (9)	C27—C28—C36—N5	2.8 (8)
Ni1—N2—C10—C9	179.9 (5)	C29—C28—C36—N5	−180.0 (5)
C8—C9—C10—N2	0.4 (11)	C27—C28—C36—C35	−178.0 (5)
C10—N2—C11—C7	−1.8 (8)	C29—C28—C36—C35	−0.8 (8)
Ni1—N2—C11—C7	179.5 (5)	N6—C35—C36—N5	−2.5 (7)
C10—N2—C11—C12	178.5 (5)	C31—C35—C36—N5	178.9 (5)
Ni1—N2—C11—C12	−0.2 (6)	N6—C35—C36—C28	178.4 (5)
C8—C7—C11—N2	0.5 (9)	C31—C35—C36—C28	−0.2 (8)
C6—C7—C11—N2	−179.7 (6)	C38—N7—C37—O1	7 (2)
C8—C7—C11—C12	−179.8 (6)	C39—N7—C37—O1	177.4 (11)
C6—C7—C11—C12	0.0 (9)

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O2—H2B···O1^i	0.83 (4)	1.93 (5)	2.706 (13)	158 (13)

Symmetry code: (i) x, −y+3/2, z+1/2.