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

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680605032X/ci2216sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680605032X/ci2216Isup2.hkl
Contains datablock I

CCDC reference: 629626

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

Computing details top

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 top
Crystal data top
[Ni(C12H8N2)3][Hg2I6]·C3H7NO·H2OF(000) = 3352
Mr = 1853.01Dx = 2.591 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 6415 reflections
a = 12.6312 (17) Åθ = 2.2–25.3°
b = 18.756 (3) ŵ = 10.78 mm1
c = 20.197 (3) ÅT = 292 K
β = 96.846 (2)°Block, red
V = 4750.8 (11) Å30.32 × 0.26 × 0.18 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
10830 independent reflections
Radiation source: fine-focus sealed tube7281 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
φ and ω scansθmax = 27.5°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1997)
h = 1616
Tmin = 0.130, Tmax = 0.247k = 2424
30627 measured reflectionsl = 2619
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.041Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095H atoms treated by a mixture of independent and constrained refinement
S = 0.98 w = 1/[σ2(Fo2) + (0.0404P)2]
where P = (Fo2 + 2Fc2)/3
10830 reflections(Δ/σ)max = 0.001
522 parametersΔρmax = 1.01 e Å3
32 restraintsΔρmin = 0.81 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Hg10.28198 (3)0.668346 (18)0.341849 (18)0.07024 (11)
I10.25024 (4)0.57108 (3)0.43552 (3)0.05855 (14)
I20.46197 (4)0.67916 (3)0.28346 (3)0.06627 (15)
I30.23858 (4)0.80672 (3)0.40288 (3)0.06378 (15)
I40.08760 (4)0.67375 (3)0.24721 (3)0.06692 (15)
Hg20.03988 (3)0.805950 (17)0.313011 (18)0.06933 (11)
I50.05871 (3)0.91521 (2)0.22614 (3)0.05534 (13)
I60.13685 (4)0.79760 (3)0.37484 (3)0.06928 (16)
Ni10.65666 (5)0.70408 (4)0.58026 (3)0.02896 (16)
N10.6402 (4)0.6278 (2)0.5046 (2)0.0324 (10)
N20.8163 (4)0.6940 (2)0.5609 (2)0.0340 (11)
N30.6694 (3)0.6266 (2)0.6547 (2)0.0309 (10)
N40.4982 (3)0.7006 (2)0.6023 (2)0.0317 (11)
N50.6921 (3)0.7901 (2)0.6454 (2)0.0340 (11)
N60.6275 (3)0.7896 (2)0.5139 (2)0.0328 (11)
C10.5528 (5)0.5946 (3)0.4780 (3)0.0448 (15)
H10.48890.60450.49480.054*
C20.5517 (5)0.5458 (3)0.4262 (3)0.0524 (17)
H20.48860.52390.40850.063*
C30.6451 (6)0.5308 (4)0.4020 (3)0.0590 (19)
H30.64590.49880.36690.071*
C40.7397 (5)0.5629 (3)0.4294 (3)0.0470 (16)
C50.8403 (6)0.5487 (5)0.4095 (4)0.069 (2)
H50.84550.51560.37580.082*
C60.9296 (6)0.5813 (4)0.4374 (4)0.070 (2)
H60.99440.57080.42220.084*
C70.9264 (5)0.6317 (4)0.4899 (3)0.0481 (16)
C81.0153 (5)0.6684 (4)0.5226 (4)0.064 (2)
H81.08260.66110.50950.077*
C91.0033 (5)0.7133 (4)0.5721 (4)0.0584 (19)
H91.06240.73640.59430.070*
C100.9026 (5)0.7257 (3)0.5907 (3)0.0436 (15)
H100.89550.75750.62520.052*
C110.8272 (4)0.6468 (3)0.5118 (3)0.0342 (13)
C120.7338 (5)0.6120 (3)0.4816 (3)0.0371 (14)
C130.7528 (5)0.5890 (3)0.6787 (3)0.0420 (15)
H130.81670.59640.66110.050*
C140.7507 (5)0.5385 (3)0.7294 (3)0.0513 (17)
H140.81150.51210.74380.062*
C150.6594 (5)0.5280 (3)0.7574 (3)0.0467 (16)
H150.65710.49510.79160.056*
C160.5677 (5)0.5682 (3)0.7333 (3)0.0392 (14)
C170.4683 (5)0.5619 (3)0.7601 (3)0.0467 (16)
H170.46150.53000.79460.056*
C180.3844 (5)0.6021 (3)0.7353 (3)0.0453 (16)
H180.32130.59890.75470.054*
C190.3886 (4)0.6494 (3)0.6806 (3)0.0362 (14)
C200.3034 (5)0.6902 (3)0.6522 (4)0.0488 (17)
H200.23780.68740.66860.059*
C210.3162 (5)0.7341 (4)0.6006 (4)0.0544 (18)
H210.25950.76180.58140.065*
C220.4146 (5)0.7376 (3)0.5764 (3)0.0469 (16)
H220.42180.76730.54030.056*
C230.4854 (4)0.6565 (3)0.6537 (3)0.0297 (12)
C240.5773 (4)0.6160 (3)0.6822 (3)0.0298 (12)
C250.7256 (5)0.7889 (3)0.7095 (3)0.0427 (15)
H250.73100.74520.73140.051*
C260.7538 (5)0.8512 (4)0.7466 (3)0.0521 (17)
H260.77830.84840.79180.063*
C270.7444 (5)0.9160 (3)0.7149 (3)0.0489 (16)
H270.76340.95770.73820.059*
C280.7051 (4)0.9183 (3)0.6462 (3)0.0404 (15)
C290.6930 (5)0.9836 (3)0.6091 (4)0.0527 (18)
H290.71001.02660.63060.063*
C300.6572 (6)0.9836 (3)0.5436 (4)0.0584 (19)
H300.64811.02650.52060.070*
C310.6333 (5)0.9183 (3)0.5093 (3)0.0426 (15)
C320.5943 (5)0.9150 (4)0.4410 (4)0.0530 (18)
H320.58270.95670.41620.064*
C330.5739 (5)0.8507 (4)0.4118 (3)0.0547 (18)
H330.54730.84780.36690.066*
C340.5933 (5)0.7879 (3)0.4501 (3)0.0437 (15)
H340.58130.74390.42930.052*
C350.6461 (4)0.8539 (3)0.5440 (3)0.0308 (12)
C360.6821 (4)0.8535 (3)0.6130 (3)0.0343 (13)
C380.0226 (11)0.5070 (7)0.1166 (7)0.166 (5)
H38A0.08390.47690.12670.248*
H38B0.03650.47890.09700.248*
H38C0.00480.52870.15690.248*
C390.0543 (10)0.5904 (7)0.0427 (7)0.154 (5)
H39A0.09110.61050.07720.230*
H39B0.09770.55390.01980.230*
H39C0.04050.62700.01170.230*
N70.0452 (6)0.5598 (4)0.0719 (3)0.0719 (18)
C370.1349 (14)0.5912 (9)0.0575 (8)0.167 (6)
H370.13790.62980.02880.251*
O10.2145 (8)0.5605 (6)0.0885 (6)0.190 (4)
O20.4252 (6)0.9111 (4)0.6155 (4)0.099 (2)
H2A0.448 (9)0.879 (4)0.641 (5)0.149*
H2B0.361 (2)0.917 (6)0.618 (6)0.149*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0671 (2)0.0679 (2)0.0777 (2)0.01110 (16)0.01654 (17)0.02207 (18)
I10.0515 (3)0.0576 (3)0.0684 (3)0.0082 (2)0.0147 (2)0.0146 (2)
I20.0628 (3)0.0766 (4)0.0604 (3)0.0007 (3)0.0111 (3)0.0107 (3)
I30.0741 (3)0.0489 (3)0.0629 (3)0.0025 (2)0.0139 (3)0.0081 (2)
I40.0744 (3)0.0541 (3)0.0659 (3)0.0099 (2)0.0178 (3)0.0136 (3)
Hg20.0686 (2)0.0635 (2)0.0786 (2)0.00517 (15)0.02013 (18)0.01511 (17)
I50.0458 (2)0.0570 (3)0.0644 (3)0.0014 (2)0.0115 (2)0.0113 (2)
I60.0700 (3)0.0768 (4)0.0639 (3)0.0167 (3)0.0196 (3)0.0070 (3)
Ni10.0301 (4)0.0264 (4)0.0304 (4)0.0003 (3)0.0040 (3)0.0003 (3)
N10.039 (3)0.031 (3)0.027 (3)0.003 (2)0.001 (2)0.001 (2)
N20.031 (3)0.032 (3)0.037 (3)0.000 (2)0.001 (2)0.001 (2)
N30.033 (2)0.028 (2)0.032 (3)0.0027 (19)0.004 (2)0.003 (2)
N40.029 (2)0.029 (2)0.037 (3)0.001 (2)0.003 (2)0.002 (2)
N50.033 (3)0.030 (3)0.039 (3)0.001 (2)0.004 (2)0.001 (2)
N60.032 (2)0.035 (3)0.031 (3)0.002 (2)0.003 (2)0.001 (2)
C10.045 (4)0.043 (4)0.045 (4)0.000 (3)0.002 (3)0.006 (3)
C20.054 (4)0.050 (4)0.048 (4)0.005 (3)0.013 (3)0.013 (3)
C30.087 (6)0.046 (4)0.040 (4)0.001 (4)0.007 (4)0.017 (3)
C40.058 (4)0.044 (4)0.039 (4)0.013 (3)0.005 (3)0.005 (3)
C50.069 (5)0.085 (6)0.054 (5)0.016 (4)0.016 (4)0.025 (4)
C60.061 (5)0.082 (6)0.071 (6)0.020 (4)0.027 (4)0.011 (5)
C70.045 (4)0.056 (4)0.046 (4)0.009 (3)0.015 (3)0.002 (3)
C80.038 (4)0.089 (6)0.068 (5)0.004 (4)0.017 (4)0.000 (5)
C90.038 (4)0.073 (5)0.064 (5)0.011 (3)0.005 (4)0.007 (4)
C100.039 (3)0.045 (4)0.046 (4)0.007 (3)0.004 (3)0.002 (3)
C110.044 (3)0.032 (3)0.027 (3)0.004 (3)0.007 (3)0.005 (3)
C120.052 (4)0.025 (3)0.034 (3)0.003 (3)0.004 (3)0.005 (3)
C130.041 (3)0.044 (4)0.041 (4)0.007 (3)0.003 (3)0.009 (3)
C140.058 (4)0.041 (4)0.053 (4)0.011 (3)0.002 (3)0.014 (3)
C150.052 (4)0.042 (4)0.047 (4)0.003 (3)0.005 (3)0.010 (3)
C160.053 (4)0.032 (3)0.031 (3)0.009 (3)0.001 (3)0.000 (3)
C170.060 (4)0.049 (4)0.033 (4)0.019 (3)0.013 (3)0.002 (3)
C180.041 (4)0.056 (4)0.041 (4)0.013 (3)0.014 (3)0.004 (3)
C190.029 (3)0.040 (3)0.040 (4)0.009 (3)0.008 (3)0.012 (3)
C200.030 (3)0.055 (4)0.065 (5)0.005 (3)0.018 (3)0.008 (4)
C210.031 (3)0.059 (4)0.072 (5)0.007 (3)0.002 (3)0.005 (4)
C220.041 (4)0.043 (4)0.056 (4)0.007 (3)0.004 (3)0.012 (3)
C230.033 (3)0.024 (3)0.033 (3)0.004 (2)0.006 (2)0.010 (2)
C240.037 (3)0.026 (3)0.026 (3)0.005 (2)0.000 (2)0.000 (2)
C250.050 (4)0.041 (4)0.035 (4)0.002 (3)0.003 (3)0.003 (3)
C260.059 (4)0.056 (4)0.039 (4)0.004 (3)0.004 (3)0.017 (3)
C270.055 (4)0.041 (4)0.051 (4)0.002 (3)0.005 (3)0.017 (3)
C280.041 (3)0.038 (3)0.044 (4)0.008 (3)0.011 (3)0.013 (3)
C290.060 (4)0.027 (3)0.072 (5)0.002 (3)0.015 (4)0.008 (3)
C300.080 (5)0.029 (3)0.068 (5)0.001 (3)0.019 (4)0.013 (4)
C310.046 (4)0.036 (3)0.048 (4)0.007 (3)0.015 (3)0.005 (3)
C320.062 (4)0.046 (4)0.053 (5)0.010 (3)0.012 (4)0.018 (4)
C330.063 (4)0.062 (5)0.037 (4)0.003 (4)0.001 (3)0.017 (4)
C340.050 (4)0.044 (4)0.035 (4)0.000 (3)0.002 (3)0.002 (3)
C350.029 (3)0.033 (3)0.030 (3)0.004 (2)0.003 (2)0.002 (3)
C360.032 (3)0.032 (3)0.041 (4)0.002 (2)0.009 (3)0.000 (3)
C380.208 (9)0.146 (8)0.143 (9)0.007 (7)0.024 (8)0.007 (7)
C390.152 (8)0.151 (8)0.154 (9)0.034 (7)0.004 (7)0.020 (7)
N70.080 (4)0.073 (4)0.065 (4)0.015 (4)0.017 (4)0.000 (3)
C370.191 (10)0.154 (9)0.159 (9)0.002 (8)0.029 (8)0.044 (8)
O10.155 (7)0.211 (8)0.200 (8)0.025 (6)0.002 (6)0.077 (7)
O20.104 (5)0.079 (5)0.119 (6)0.004 (4)0.035 (5)0.006 (4)
Geometric parameters (Å, º) top
Hg1—I22.6907 (6)C15—C161.419 (8)
Hg1—I12.6924 (6)C15—H150.93
Hg1—I42.9280 (7)C16—C241.384 (7)
Hg1—I32.9525 (7)C16—C171.429 (8)
I3—Hg22.9168 (7)C17—C181.348 (9)
I4—Hg22.9101 (7)C17—H170.93
Hg2—I62.6892 (7)C18—C191.423 (8)
Hg2—I52.7265 (6)C18—H180.93
Ni1—N32.083 (4)C19—C201.388 (9)
Ni1—N12.085 (4)C19—C231.402 (7)
Ni1—N62.095 (5)C20—C211.354 (9)
Ni1—N52.096 (5)C20—H200.93
Ni1—N42.103 (4)C21—C221.391 (8)
Ni1—N22.107 (5)C21—H210.93
N1—C11.325 (7)C22—H220.93
N1—C121.354 (7)C23—C241.448 (7)
N2—C101.321 (7)C25—C261.410 (9)
N2—C111.350 (7)C25—H250.93
N3—C131.312 (7)C26—C271.371 (9)
N3—C241.362 (6)C26—H260.93
N4—C221.318 (7)C27—C281.418 (9)
N4—C231.352 (7)C27—H270.93
N5—C251.313 (7)C28—C361.403 (8)
N5—C361.357 (7)C28—C291.433 (9)
N6—C341.309 (7)C29—C301.346 (10)
N6—C351.357 (7)C29—H290.93
C1—C21.389 (9)C30—C311.421 (9)
C1—H10.93C30—H300.93
C2—C31.359 (9)C31—C351.396 (8)
C2—H20.93C31—C321.410 (9)
C3—C41.392 (9)C32—C331.355 (9)
C3—H30.93C32—H320.93
C4—C51.404 (9)C33—C341.415 (9)
C4—C121.408 (8)C33—H330.93
C5—C61.346 (10)C34—H340.93
C5—H50.93C35—C361.413 (8)
C6—C71.424 (10)C38—N71.393 (13)
C6—H60.93C38—H38A0.96
C7—C111.406 (8)C38—H38B0.96
C7—C81.411 (9)C38—H38C0.96
C8—C91.331 (10)C39—N71.442 (13)
C8—H80.93C39—H39A0.96
C9—C101.388 (8)C39—H39B0.96
C9—H90.93C39—H39C0.96
C10—H100.93N7—C371.339 (16)
C11—C121.420 (8)C37—O11.259 (17)
C13—C141.398 (8)C37—H370.93
C13—H130.93O2—H2A0.82 (9)
C14—C151.358 (9)O2—H2B0.83 (4)
C14—H140.93
I2—Hg1—I1124.290 (19)C15—C14—H14120.2
I2—Hg1—I4113.44 (2)C13—C14—H14120.2
I1—Hg1—I4107.38 (2)C14—C15—C16118.7 (6)
I2—Hg1—I3108.99 (2)C14—C15—H15120.6
I1—Hg1—I3104.57 (2)C16—C15—H15120.6
I4—Hg1—I393.392 (17)C24—C16—C15117.3 (6)
Hg2—I3—Hg185.677 (16)C24—C16—C17119.7 (6)
Hg2—I4—Hg186.249 (17)C15—C16—C17123.0 (6)
I6—Hg2—I5118.915 (19)C18—C17—C16120.0 (6)
I6—Hg2—I4113.02 (2)C18—C17—H17120.0
I5—Hg2—I4107.93 (2)C16—C17—H17120.0
I6—Hg2—I3114.31 (2)C17—C18—C19122.4 (6)
I5—Hg2—I3105.198 (18)C17—C18—H18118.8
I4—Hg2—I394.515 (17)C19—C18—H18118.8
N3—Ni1—N192.44 (18)C20—C19—C23117.2 (6)
N3—Ni1—N6171.29 (17)C20—C19—C18124.4 (5)
N1—Ni1—N693.57 (18)C23—C19—C18118.4 (5)
N3—Ni1—N595.22 (18)C21—C20—C19119.7 (6)
N1—Ni1—N5169.48 (18)C21—C20—H20120.1
N6—Ni1—N579.67 (19)C19—C20—H20120.1
N3—Ni1—N479.57 (17)C20—C21—C22119.5 (6)
N1—Ni1—N496.85 (18)C20—C21—H21120.2
N6—Ni1—N493.45 (17)C22—C21—H21120.2
N5—Ni1—N491.63 (17)N4—C22—C21122.9 (6)
N3—Ni1—N294.47 (17)N4—C22—H22118.5
N1—Ni1—N279.46 (18)C21—C22—H22118.5
N6—Ni1—N292.82 (17)N4—C23—C19123.0 (5)
N5—Ni1—N292.74 (18)N4—C23—C24117.6 (5)
N4—Ni1—N2172.91 (17)C19—C23—C24119.4 (5)
C1—N1—C12118.5 (5)N3—C24—C16123.7 (5)
C1—N1—Ni1128.7 (4)N3—C24—C23116.4 (5)
C12—N1—Ni1112.8 (4)C16—C24—C23119.9 (5)
C10—N2—C11118.6 (5)N5—C25—C26122.7 (6)
C10—N2—Ni1129.1 (4)N5—C25—H25118.6
C11—N2—Ni1112.3 (4)C26—C25—H25118.6
C13—N3—C24117.3 (5)C27—C26—C25118.9 (6)
C13—N3—Ni1129.1 (4)C27—C26—H26120.5
C24—N3—Ni1113.6 (3)C25—C26—H26120.5
C22—N4—C23117.6 (5)C26—C27—C28119.0 (6)
C22—N4—Ni1129.6 (4)C26—C27—H27120.5
C23—N4—Ni1112.6 (3)C28—C27—H27120.5
C25—N5—C36119.4 (5)C36—C28—C27118.0 (6)
C25—N5—Ni1128.8 (4)C36—C28—C29119.2 (6)
C36—N5—Ni1111.8 (4)C27—C28—C29122.8 (6)
C34—N6—C35118.8 (5)C30—C29—C28121.1 (6)
C34—N6—Ni1128.5 (4)C30—C29—H29119.5
C35—N6—Ni1112.7 (4)C28—C29—H29119.5
N1—C1—C2123.2 (6)C29—C30—C31120.4 (6)
N1—C1—H1118.4C29—C30—H30119.8
C2—C1—H1118.4C31—C30—H30119.8
C3—C2—C1118.4 (6)C35—C31—C32117.3 (6)
C3—C2—H2120.8C35—C31—C30119.8 (6)
C1—C2—H2120.8C32—C31—C30122.9 (6)
C2—C3—C4120.5 (6)C33—C32—C31119.4 (6)
C2—C3—H3119.7C33—C32—H32120.3
C4—C3—H3119.7C31—C32—H32120.3
C3—C4—C5124.6 (7)C32—C33—C34119.5 (6)
C3—C4—C12117.5 (6)C32—C33—H33120.2
C5—C4—C12117.9 (6)C34—C33—H33120.2
C6—C5—C4122.4 (7)N6—C34—C33122.1 (6)
C6—C5—H5118.8N6—C34—H34118.9
C4—C5—H5118.8C33—C34—H34118.9
C5—C6—C7121.1 (6)N6—C35—C31122.7 (5)
C5—C6—H6119.4N6—C35—C36117.1 (5)
C7—C6—H6119.4C31—C35—C36120.2 (5)
C11—C7—C8116.4 (6)N5—C36—C28121.8 (5)
C11—C7—C6118.1 (6)N5—C36—C35118.8 (5)
C8—C7—C6125.5 (6)C28—C36—C35119.4 (5)
C9—C8—C7120.3 (6)N7—C38—H38A109.5
C9—C8—H8119.8N7—C38—H38B109.5
C7—C8—H8119.8H38A—C38—H38B109.5
C8—C9—C10119.9 (6)N7—C38—H38C109.5
C8—C9—H9120.0H38A—C38—H38C109.5
C10—C9—H9120.0H38B—C38—H38C109.5
N2—C10—C9122.3 (6)N7—C39—H39A109.5
N2—C10—H10118.8N7—C39—H39B109.5
C9—C10—H10118.8H39A—C39—H39B109.5
N2—C11—C7122.4 (6)N7—C39—H39C109.5
N2—C11—C12117.7 (5)H39A—C39—H39C109.5
C7—C11—C12119.9 (6)H39B—C39—H39C109.5
N1—C12—C4121.8 (5)C37—N7—C38134.3 (12)
N1—C12—C11117.8 (5)C37—N7—C39117.1 (11)
C4—C12—C11120.4 (6)C38—N7—C39108.1 (9)
N3—C13—C14123.4 (6)O1—C37—N7109.7 (16)
N3—C13—H13118.3O1—C37—H37125.2
C14—C13—H13118.3N7—C37—H37125.2
C15—C14—C13119.6 (6)H2A—O2—H2B109 (10)
I2—Hg1—I3—Hg2119.30 (2)C1—N1—C12—C41.5 (8)
I1—Hg1—I3—Hg2105.861 (19)Ni1—N1—C12—C4178.6 (4)
I4—Hg1—I3—Hg23.080 (17)C1—N1—C12—C11178.5 (5)
I2—Hg1—I4—Hg2115.48 (2)Ni1—N1—C12—C111.4 (6)
I1—Hg1—I4—Hg2103.34 (2)C3—C4—C12—N10.0 (9)
I3—Hg1—I4—Hg23.085 (17)C5—C4—C12—N1178.8 (6)
Hg1—I4—Hg2—I6115.70 (2)C3—C4—C12—C11180.0 (6)
Hg1—I4—Hg2—I5110.701 (19)C5—C4—C12—C111.2 (9)
Hg1—I4—Hg2—I33.127 (18)N2—C11—C12—N10.8 (8)
Hg1—I3—Hg2—I6114.68 (2)C7—C11—C12—N1179.5 (5)
Hg1—I3—Hg2—I5113.06 (2)N2—C11—C12—C4179.2 (5)
Hg1—I3—Hg2—I43.103 (17)C7—C11—C12—C40.6 (8)
N3—Ni1—N1—C184.7 (5)C24—N3—C13—C141.3 (9)
N6—Ni1—N1—C189.0 (5)Ni1—N3—C13—C14179.7 (5)
N5—Ni1—N1—C1138.6 (9)N3—C13—C14—C151.9 (10)
N4—Ni1—N1—C14.9 (5)C13—C14—C15—C161.1 (10)
N2—Ni1—N1—C1178.8 (5)C14—C15—C16—C240.1 (9)
N3—Ni1—N1—C1295.2 (4)C14—C15—C16—C17179.0 (6)
N6—Ni1—N1—C1291.1 (4)C24—C16—C17—C180.3 (9)
N5—Ni1—N1—C1241.5 (12)C15—C16—C17—C18179.4 (6)
N4—Ni1—N1—C12175.0 (4)C16—C17—C18—C192.9 (9)
N2—Ni1—N1—C121.1 (4)C17—C18—C19—C20178.0 (6)
N3—Ni1—N2—C1086.2 (5)C17—C18—C19—C233.0 (9)
N1—Ni1—N2—C10177.8 (5)C23—C19—C20—C210.4 (9)
N6—Ni1—N2—C1089.0 (5)C18—C19—C20—C21179.3 (6)
N5—Ni1—N2—C109.3 (5)C19—C20—C21—C220.3 (10)
N3—Ni1—N2—C1192.4 (4)C23—N4—C22—C211.5 (9)
N1—Ni1—N2—C110.7 (4)Ni1—N4—C22—C21173.8 (5)
N6—Ni1—N2—C1192.4 (4)C20—C21—C22—N41.3 (11)
N5—Ni1—N2—C11172.2 (4)C22—N4—C23—C190.8 (8)
N1—Ni1—N3—C1381.1 (5)Ni1—N4—C23—C19175.3 (4)
N5—Ni1—N3—C1391.6 (5)C22—N4—C23—C24180.0 (5)
N4—Ni1—N3—C13177.7 (5)Ni1—N4—C23—C243.9 (6)
N2—Ni1—N3—C131.5 (5)C20—C19—C23—N40.1 (8)
N1—Ni1—N3—C24100.4 (4)C18—C19—C23—N4179.1 (5)
N5—Ni1—N3—C2486.8 (4)C20—C19—C23—C24179.0 (5)
N4—Ni1—N3—C243.9 (4)C18—C19—C23—C240.0 (8)
N2—Ni1—N3—C24180.0 (4)C13—N3—C24—C160.0 (8)
N3—Ni1—N4—C22179.6 (5)Ni1—N3—C24—C16178.7 (4)
N1—Ni1—N4—C2289.1 (5)C13—N3—C24—C23178.3 (5)
N6—Ni1—N4—C224.9 (5)Ni1—N3—C24—C233.0 (6)
N5—Ni1—N4—C2284.6 (5)C15—C16—C24—N30.7 (8)
N3—Ni1—N4—C234.1 (3)C17—C16—C24—N3178.5 (5)
N1—Ni1—N4—C2395.4 (4)C15—C16—C24—C23177.6 (5)
N6—Ni1—N4—C23170.6 (4)C17—C16—C24—C233.3 (8)
N5—Ni1—N4—C2390.9 (4)N4—C23—C24—N30.6 (7)
N3—Ni1—N5—C258.6 (5)C19—C23—C24—N3178.5 (5)
N1—Ni1—N5—C25128.0 (10)N4—C23—C24—C16177.7 (5)
N6—Ni1—N5—C25178.5 (5)C19—C23—C24—C163.1 (8)
N4—Ni1—N5—C2588.3 (5)C36—N5—C25—C261.1 (9)
N2—Ni1—N5—C2586.2 (5)Ni1—N5—C25—C26175.4 (4)
N3—Ni1—N5—C36174.8 (3)N5—C25—C26—C271.0 (9)
N1—Ni1—N5—C3648.7 (11)C25—C26—C27—C280.9 (9)
N6—Ni1—N5—C361.9 (3)C26—C27—C28—C362.8 (9)
N4—Ni1—N5—C3695.1 (4)C26—C27—C28—C29179.8 (6)
N2—Ni1—N5—C3690.5 (4)C36—C28—C29—C301.8 (9)
N1—Ni1—N6—C3410.1 (5)C27—C28—C29—C30178.8 (6)
N5—Ni1—N6—C34178.0 (5)C28—C29—C30—C311.7 (11)
N4—Ni1—N6—C3486.9 (5)C29—C30—C31—C350.6 (10)
N2—Ni1—N6—C3489.8 (5)C29—C30—C31—C32179.2 (6)
N1—Ni1—N6—C35171.2 (3)C35—C31—C32—C331.7 (9)
N5—Ni1—N6—C350.7 (3)C30—C31—C32—C33179.7 (6)
N4—Ni1—N6—C3591.7 (4)C31—C32—C33—C340.8 (10)
N2—Ni1—N6—C3591.6 (4)C35—N6—C34—C330.7 (9)
C12—N1—C1—C21.9 (9)Ni1—N6—C34—C33177.9 (4)
Ni1—N1—C1—C2178.2 (5)C32—C33—C34—N62.1 (10)
N1—C1—C2—C30.6 (10)C34—N6—C35—C312.0 (8)
C1—C2—C3—C41.0 (10)Ni1—N6—C35—C31179.2 (4)
C2—C3—C4—C5177.5 (7)C34—N6—C35—C36179.4 (5)
C2—C3—C4—C121.2 (10)Ni1—N6—C35—C360.6 (6)
C3—C4—C5—C6179.8 (8)C32—C31—C35—N63.2 (8)
C12—C4—C5—C61.5 (12)C30—C31—C35—N6178.1 (5)
C4—C5—C6—C70.9 (13)C32—C31—C35—C36178.3 (5)
C5—C6—C7—C110.2 (11)C30—C31—C35—C360.4 (8)
C5—C6—C7—C8179.6 (8)C25—N5—C36—C281.0 (8)
C11—C7—C8—C91.3 (11)Ni1—N5—C36—C28177.9 (4)
C6—C7—C8—C9178.5 (8)C25—N5—C36—C35179.9 (5)
C7—C8—C9—C101.7 (12)Ni1—N5—C36—C352.9 (6)
C11—N2—C10—C91.4 (9)C27—C28—C36—N52.8 (8)
Ni1—N2—C10—C9179.9 (5)C29—C28—C36—N5180.0 (5)
C8—C9—C10—N20.4 (11)C27—C28—C36—C35178.0 (5)
C10—N2—C11—C71.8 (8)C29—C28—C36—C350.8 (8)
Ni1—N2—C11—C7179.5 (5)N6—C35—C36—N52.5 (7)
C10—N2—C11—C12178.5 (5)C31—C35—C36—N5178.9 (5)
Ni1—N2—C11—C120.2 (6)N6—C35—C36—C28178.4 (5)
C8—C7—C11—N20.5 (9)C31—C35—C36—C280.2 (8)
C6—C7—C11—N2179.7 (6)C38—N7—C37—O17 (2)
C8—C7—C11—C12179.8 (6)C39—N7—C37—O1177.4 (11)
C6—C7—C11—C120.0 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2B···O1i0.83 (4)1.93 (5)2.706 (13)158 (13)
Symmetry code: (i) x, y+3/2, z+1/2.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds