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In the title compound, [Ni(C14H8O6S)(C12H8N2)2(H2O)]·2H2O, each Ni atom is coordinated by four N atoms [Ni—N = 2.083 (2)–2.096 (3) Å] from two 1,10-phenanthroline ligands and two O atoms [Ni—O = 2.032 (2) and 2.100 (2) Å] from a 4,4′-sulfonyl­dibenzoate ligand and a water mol­ecule in a distorted octa­hedral geometry. The crystal structure exhibits inter­molecular O—H...O hydrogen bonds and π–π stacking inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806051701/cv2154sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806051701/cv2154Isup2.hkl
Contains datablock I

CCDC reference: 633665

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.056
  • wR factor = 0.122
  • Data-to-parameter ratio = 16.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N2 -NI1 -O1 -C1 90.20 0.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 8 N4 -NI1 -N1 -C15 -165.60 0.70 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 13 N4 -NI1 -N1 -C26 23.50 0.90 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 16 O1 -NI1 -N2 -C24 159.90 0.60 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 21 O1 -NI1 -N2 -C25 -22.60 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 30 O7 -NI1 -N3 -C27 -174.50 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 35 O7 -NI1 -N3 -C38 7.10 1.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 N1 -NI1 -N4 -C36 -105.90 0.80 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 44 N1 -NI1 -N4 -C37 73.40 0.90 1.555 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

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

Aquabis(1,10-phenanthroline)(4,4'-sulfonyldibenzoato)nickel(II) dihydrate top
Crystal data top
[Ni(C14H8O6S)(C12H8N2)2(H2O)]·2H2OZ = 2
Mr = 777.43F(000) = 804
Triclinic, P1Dx = 1.520 Mg m3
a = 8.8457 (10) ÅMo Kα radiation, λ = 0.71073 Å
b = 12.4789 (14) ÅCell parameters from 3276 reflections
c = 16.673 (2) Åθ = 2.4–27.5°
α = 105.894 (4)°µ = 0.70 mm1
β = 105.091 (4)°T = 293 K
γ = 91.836 (5)°Prism, green
V = 1698.4 (3) Å30.35 × 0.25 × 0.10 mm
Data collection top
Mercury CCD
diffractometer
7689 independent reflections
Radiation source: fine-focus sealed tube5663 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.028
Detector resolution: 14.6306 pixels mm-1θmax = 27.5°, θmin = 2.4°
φ? ω? scansh = 1110
Absorption correction: multi-scan
(CrystalClear; Rigaku, 2000)
k = 1616
Tmin = 0.792, Tmax = 0.934l = 2121
13188 measured reflections
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)] = 0.056Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.122H-atom parameters constrained
S = 1.09 w = 1/[σ2(Fo2) + (0.0418P)2 + 0.8893P]
where P = (Fo2 + 2Fc2)/3
7689 reflections(Δ/σ)max < 0.001
478 parametersΔρmax = 0.49 e Å3
2 restraintsΔρmin = 0.34 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
Ni10.29581 (5)0.26435 (3)0.22952 (2)0.03447 (12)
S10.25633 (9)0.12158 (6)0.43467 (5)0.03760 (19)
O10.1371 (3)0.18269 (16)0.26739 (14)0.0420 (5)
O20.0149 (3)0.31978 (19)0.33203 (19)0.0691 (8)
O30.9014 (3)0.44655 (17)0.15404 (14)0.0456 (5)
O41.0106 (3)0.2960 (2)0.20935 (16)0.0552 (6)
O50.1548 (3)0.20901 (18)0.43217 (16)0.0517 (6)
O60.2873 (3)0.06434 (19)0.51491 (14)0.0502 (6)
O70.2017 (3)0.41669 (16)0.26634 (13)0.0451 (5)
H7A0.16500.45360.23110.054*
H7B0.12570.39670.28350.054*
O81.3178 (4)0.3031 (3)0.0894 (2)0.0902 (10)
H8B1.30020.36120.05380.108*
H8A1.24150.28330.13550.108*
O91.1926 (3)0.5004 (2)0.00396 (19)0.0785 (8)
H9A1.17530.51630.04560.094*
H9B1.10520.48220.04330.094*
N10.4555 (3)0.3136 (2)0.35388 (15)0.0387 (6)
N20.4791 (3)0.34821 (19)0.20564 (16)0.0379 (6)
N30.3744 (3)0.10997 (19)0.18140 (15)0.0354 (6)
N40.1579 (3)0.22000 (19)0.10079 (15)0.0354 (6)
C10.0435 (4)0.2202 (2)0.31045 (19)0.0380 (7)
C20.0392 (3)0.1361 (2)0.33908 (18)0.0313 (6)
C30.0172 (4)0.0235 (2)0.31225 (19)0.0365 (7)
H30.04620.00070.27550.044*
C40.0880 (3)0.0548 (2)0.33929 (19)0.0364 (7)
H40.07480.13020.31980.044*
C50.1785 (3)0.0203 (2)0.39545 (18)0.0328 (6)
C60.2020 (4)0.0914 (2)0.4236 (2)0.0388 (7)
H60.26280.11410.46190.047*
C70.1341 (4)0.1689 (2)0.3942 (2)0.0385 (7)
H70.15210.24370.41150.046*
C80.4407 (3)0.1801 (2)0.35907 (19)0.0343 (6)
C90.5743 (4)0.1358 (3)0.3732 (2)0.0447 (8)
H90.56690.07040.41790.054*
C100.7201 (4)0.1885 (3)0.3206 (2)0.0436 (8)
H100.81070.15760.32960.052*
C110.7333 (4)0.2872 (2)0.25427 (19)0.0358 (7)
C120.5965 (4)0.3286 (3)0.2401 (2)0.0445 (8)
H120.60340.39370.19510.053*
C130.4498 (4)0.2756 (3)0.2912 (2)0.0465 (8)
H130.35870.30360.28010.056*
C140.8950 (4)0.3467 (2)0.20213 (19)0.0370 (7)
C150.4431 (4)0.2953 (3)0.4267 (2)0.0492 (8)
H150.36080.24490.42390.059*
C160.5500 (5)0.3493 (3)0.5078 (2)0.0624 (11)
H160.53840.33410.55760.075*
C170.6704 (5)0.4238 (3)0.5133 (2)0.0616 (11)
H170.74050.46090.56690.074*
C180.6882 (4)0.4445 (3)0.4378 (2)0.0480 (8)
C190.8128 (4)0.5199 (3)0.4363 (3)0.0601 (11)
H190.88340.56180.48840.072*
C200.8292 (4)0.5311 (3)0.3607 (3)0.0584 (10)
H200.91240.57930.36170.070*
C210.7220 (4)0.4706 (2)0.2796 (2)0.0479 (8)
C220.7336 (5)0.4774 (3)0.1985 (3)0.0607 (10)
H220.81800.52100.19540.073*
C230.6215 (5)0.4203 (3)0.1246 (3)0.0609 (10)
H230.62970.42290.07070.073*
C240.4946 (4)0.3579 (3)0.1309 (2)0.0492 (8)
H240.41670.32100.08020.059*
C250.5929 (4)0.4023 (2)0.2793 (2)0.0380 (7)
C260.5779 (4)0.3863 (2)0.35916 (19)0.0379 (7)
C270.4784 (4)0.0548 (3)0.2223 (2)0.0486 (8)
H270.52380.08550.28170.058*
C280.5231 (4)0.0468 (3)0.1806 (2)0.0545 (9)
H280.59640.08270.21190.065*
C290.4585 (4)0.0929 (3)0.0935 (2)0.0529 (9)
H290.48830.16030.06490.064*
C300.3471 (4)0.0387 (2)0.0472 (2)0.0412 (7)
C310.2681 (4)0.0809 (3)0.0430 (2)0.0510 (9)
H310.29360.14790.07500.061*
C320.1580 (4)0.0272 (3)0.0835 (2)0.0510 (9)
H320.10860.05790.14250.061*
C330.1154 (4)0.0768 (2)0.03714 (19)0.0410 (7)
C340.0012 (4)0.1363 (3)0.0752 (2)0.0488 (8)
H340.05550.10910.13380.059*
C350.0337 (4)0.2338 (3)0.0253 (2)0.0479 (8)
H350.11010.27400.04970.057*
C360.0481 (4)0.2732 (3)0.0625 (2)0.0429 (7)
H360.02430.34000.09570.051*
C370.1909 (3)0.1223 (2)0.05146 (18)0.0330 (6)
C380.3084 (4)0.0635 (2)0.09479 (19)0.0349 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Ni10.0406 (2)0.0309 (2)0.0278 (2)0.00624 (16)0.00455 (16)0.00766 (15)
S10.0365 (4)0.0375 (4)0.0377 (4)0.0014 (3)0.0067 (3)0.0133 (3)
O10.0500 (14)0.0340 (11)0.0440 (13)0.0039 (10)0.0210 (11)0.0082 (9)
O20.100 (2)0.0377 (13)0.097 (2)0.0213 (14)0.0628 (19)0.0305 (13)
O30.0487 (14)0.0373 (11)0.0437 (13)0.0037 (10)0.0094 (11)0.0045 (10)
O40.0392 (14)0.0531 (14)0.0610 (16)0.0046 (12)0.0066 (12)0.0037 (12)
O50.0448 (14)0.0427 (12)0.0665 (16)0.0088 (11)0.0040 (12)0.0246 (11)
O60.0549 (15)0.0576 (14)0.0338 (12)0.0085 (12)0.0095 (11)0.0108 (10)
O70.0585 (15)0.0350 (11)0.0416 (13)0.0008 (10)0.0123 (11)0.0132 (9)
O80.074 (2)0.093 (2)0.099 (3)0.0248 (18)0.0105 (18)0.0325 (19)
O90.076 (2)0.098 (2)0.0632 (19)0.0006 (17)0.0277 (16)0.0182 (16)
N10.0490 (16)0.0356 (13)0.0282 (13)0.0018 (12)0.0065 (12)0.0083 (10)
N20.0423 (15)0.0326 (12)0.0361 (14)0.0062 (11)0.0083 (12)0.0097 (10)
N30.0361 (14)0.0367 (13)0.0314 (13)0.0039 (11)0.0046 (11)0.0122 (10)
N40.0403 (15)0.0324 (12)0.0304 (13)0.0020 (11)0.0051 (11)0.0094 (10)
C10.0477 (19)0.0330 (15)0.0315 (16)0.0000 (14)0.0082 (14)0.0099 (12)
C20.0310 (15)0.0305 (14)0.0298 (15)0.0005 (12)0.0044 (12)0.0088 (11)
C30.0397 (17)0.0336 (15)0.0383 (17)0.0067 (13)0.0163 (14)0.0085 (12)
C40.0339 (16)0.0319 (14)0.0407 (17)0.0042 (13)0.0098 (14)0.0069 (12)
C50.0269 (15)0.0332 (14)0.0355 (16)0.0010 (12)0.0039 (12)0.0105 (12)
C60.0408 (18)0.0359 (15)0.0408 (17)0.0057 (14)0.0172 (15)0.0073 (13)
C70.0416 (18)0.0284 (14)0.0446 (18)0.0071 (13)0.0130 (15)0.0079 (13)
C80.0322 (16)0.0310 (14)0.0398 (17)0.0000 (12)0.0090 (13)0.0117 (12)
C90.0439 (19)0.0343 (16)0.0468 (19)0.0033 (14)0.0103 (16)0.0007 (13)
C100.0350 (18)0.0410 (17)0.0488 (19)0.0066 (14)0.0110 (15)0.0040 (14)
C110.0363 (17)0.0323 (14)0.0373 (16)0.0004 (13)0.0092 (14)0.0095 (12)
C120.045 (2)0.0354 (16)0.0466 (19)0.0025 (15)0.0169 (16)0.0015 (14)
C130.0390 (19)0.0399 (17)0.058 (2)0.0029 (15)0.0191 (17)0.0044 (15)
C140.0428 (18)0.0361 (15)0.0331 (16)0.0006 (14)0.0105 (14)0.0123 (13)
C150.064 (2)0.0484 (19)0.0363 (18)0.0082 (17)0.0128 (17)0.0155 (15)
C160.090 (3)0.063 (2)0.0310 (18)0.025 (2)0.0085 (19)0.0147 (17)
C170.072 (3)0.052 (2)0.038 (2)0.019 (2)0.0097 (18)0.0011 (16)
C180.046 (2)0.0341 (16)0.047 (2)0.0119 (15)0.0030 (16)0.0005 (14)
C190.041 (2)0.0381 (18)0.072 (3)0.0036 (16)0.0137 (19)0.0041 (17)
C200.036 (2)0.0347 (17)0.092 (3)0.0014 (15)0.009 (2)0.0060 (18)
C210.0361 (18)0.0296 (15)0.075 (3)0.0033 (14)0.0141 (18)0.0113 (15)
C220.051 (2)0.049 (2)0.095 (3)0.0008 (18)0.036 (2)0.027 (2)
C230.068 (3)0.060 (2)0.068 (3)0.001 (2)0.035 (2)0.026 (2)
C240.058 (2)0.0482 (19)0.0444 (19)0.0039 (17)0.0159 (17)0.0172 (15)
C250.0378 (17)0.0268 (14)0.0463 (18)0.0018 (13)0.0086 (14)0.0089 (13)
C260.0393 (18)0.0295 (14)0.0369 (17)0.0038 (13)0.0019 (14)0.0050 (12)
C270.045 (2)0.052 (2)0.0427 (19)0.0028 (16)0.0008 (16)0.0175 (16)
C280.052 (2)0.054 (2)0.057 (2)0.0142 (18)0.0073 (18)0.0222 (18)
C290.055 (2)0.0418 (18)0.061 (2)0.0088 (17)0.0188 (19)0.0104 (16)
C300.0438 (19)0.0342 (15)0.0438 (18)0.0015 (14)0.0136 (15)0.0077 (13)
C310.064 (2)0.0419 (18)0.0426 (19)0.0023 (17)0.0188 (18)0.0019 (15)
C320.067 (2)0.0476 (19)0.0289 (17)0.0036 (18)0.0071 (16)0.0027 (14)
C330.049 (2)0.0377 (16)0.0322 (16)0.0075 (14)0.0084 (14)0.0074 (13)
C340.055 (2)0.0514 (19)0.0327 (17)0.0063 (17)0.0004 (16)0.0138 (15)
C350.052 (2)0.0494 (19)0.0394 (18)0.0023 (16)0.0007 (16)0.0197 (15)
C360.048 (2)0.0358 (16)0.0416 (18)0.0030 (15)0.0047 (15)0.0131 (13)
C370.0369 (17)0.0295 (14)0.0294 (15)0.0074 (12)0.0055 (13)0.0081 (11)
C380.0373 (17)0.0313 (14)0.0340 (16)0.0065 (13)0.0079 (13)0.0092 (12)
Geometric parameters (Å, º) top
Ni1—O12.032 (2)C11—C121.382 (4)
Ni1—N22.083 (2)C11—C141.511 (4)
Ni1—N42.084 (2)C12—C131.381 (4)
Ni1—N32.090 (2)C12—H120.9300
Ni1—N12.096 (2)C13—H130.9300
Ni1—O72.101 (2)C15—C161.404 (5)
S1—O61.434 (2)C15—H150.9300
S1—O51.434 (2)C16—C171.359 (6)
S1—C51.769 (3)C16—H160.9300
S1—C81.769 (3)C17—C181.398 (5)
O1—C11.253 (3)C17—H170.9300
O2—C11.250 (3)C18—C261.402 (4)
O3—C141.274 (3)C18—C191.435 (5)
O4—C141.234 (4)C19—C201.349 (5)
O7—H7A0.8501C19—H190.9300
O7—H7B0.8500C20—C211.424 (5)
O8—H8B0.8500C20—H200.9300
O8—H8A0.8501C21—C251.402 (4)
O9—H9A0.8500C21—C221.407 (5)
O9—H9B0.8500C22—C231.358 (5)
N1—C151.325 (4)C22—H220.9300
N1—C261.359 (4)C23—C241.388 (5)
N2—C241.325 (4)C23—H230.9300
N2—C251.355 (4)C24—H240.9300
N3—C271.325 (4)C25—C261.437 (4)
N3—C381.358 (4)C27—C281.393 (5)
N4—C361.319 (4)C27—H270.9300
N4—C371.359 (4)C28—C291.362 (5)
C1—C21.507 (4)C28—H280.9300
C2—C31.389 (4)C29—C301.400 (5)
C2—C71.392 (4)C29—H290.9300
C3—C41.378 (4)C30—C381.410 (4)
C3—H30.9300C30—C311.422 (4)
C4—C51.376 (4)C31—C321.342 (5)
C4—H40.9300C31—H310.9300
C5—C61.385 (4)C32—C331.434 (4)
C6—C71.383 (4)C32—H320.9300
C6—H60.9300C33—C371.398 (4)
C7—H70.9300C33—C341.408 (5)
C8—C91.369 (4)C34—C351.359 (5)
C8—C131.384 (4)C34—H340.9300
C9—C101.381 (4)C35—C361.393 (4)
C9—H90.9300C35—H350.9300
C10—C111.389 (4)C36—H360.9300
C10—H100.9300C37—C381.445 (4)
O1—Ni1—N2172.65 (10)C8—C13—H13120.6
O1—Ni1—N493.11 (9)O4—C14—O3124.8 (3)
N2—Ni1—N493.95 (9)O4—C14—C11118.2 (3)
O1—Ni1—N388.40 (9)O3—C14—C11117.0 (3)
N2—Ni1—N390.82 (9)N1—C15—C16122.3 (3)
N4—Ni1—N379.99 (9)N1—C15—H15118.9
O1—Ni1—N193.08 (9)C16—C15—H15118.9
N2—Ni1—N179.81 (10)C17—C16—C15119.8 (3)
N4—Ni1—N1173.57 (10)C17—C16—H16120.1
N3—Ni1—N198.44 (9)C15—C16—H16120.1
O1—Ni1—O791.59 (8)C16—C17—C18119.6 (3)
N2—Ni1—O789.87 (9)C16—C17—H17120.2
N4—Ni1—O794.64 (9)C18—C17—H17120.2
N3—Ni1—O7174.62 (9)C17—C18—C26117.2 (3)
N1—Ni1—O786.92 (9)C17—C18—C19124.0 (3)
O6—S1—O5119.73 (15)C26—C18—C19118.8 (3)
O6—S1—C5108.08 (13)C20—C19—C18121.1 (3)
O5—S1—C5107.59 (14)C20—C19—H19119.4
O6—S1—C8106.91 (14)C18—C19—H19119.4
O5—S1—C8107.40 (14)C19—C20—C21121.4 (3)
C5—S1—C8106.42 (13)C19—C20—H20119.3
C1—O1—Ni1130.42 (19)C21—C20—H20119.3
Ni1—O7—H7A122.9C25—C21—C22117.0 (3)
Ni1—O7—H7B101.6C25—C21—C20118.7 (3)
H7A—O7—H7B107.1C22—C21—C20124.3 (3)
H8B—O8—H8A110.3C23—C22—C21120.0 (3)
H9A—O9—H9B109.2C23—C22—H22120.0
C15—N1—C26117.9 (3)C21—C22—H22120.0
C15—N1—Ni1129.6 (2)C22—C23—C24119.0 (3)
C26—N1—Ni1111.85 (19)C22—C23—H23120.5
C24—N2—C25118.1 (3)C24—C23—H23120.5
C24—N2—Ni1129.2 (2)N2—C24—C23123.2 (3)
C25—N2—Ni1112.66 (19)N2—C24—H24118.4
C27—N3—C38117.6 (3)C23—C24—H24118.4
C27—N3—Ni1129.7 (2)N2—C25—C21122.6 (3)
C38—N3—Ni1112.73 (19)N2—C25—C26117.2 (3)
C36—N4—C37117.8 (3)C21—C25—C26120.2 (3)
C36—N4—Ni1129.3 (2)N1—C26—C18123.2 (3)
C37—N4—Ni1112.90 (19)N1—C26—C25117.3 (3)
O2—C1—O1126.0 (3)C18—C26—C25119.5 (3)
O2—C1—C2118.1 (3)N3—C27—C28123.2 (3)
O1—C1—C2115.9 (3)N3—C27—H27118.4
C3—C2—C7118.8 (3)C28—C27—H27118.4
C3—C2—C1119.7 (3)C29—C28—C27119.3 (3)
C7—C2—C1121.5 (3)C29—C28—H28120.3
C4—C3—C2121.0 (3)C27—C28—H28120.3
C4—C3—H3119.5C28—C29—C30119.9 (3)
C2—C3—H3119.5C28—C29—H29120.1
C5—C4—C3119.4 (3)C30—C29—H29120.1
C5—C4—H4120.3C29—C30—C38116.9 (3)
C3—C4—H4120.3C29—C30—C31124.7 (3)
C4—C5—C6120.9 (3)C38—C30—C31118.4 (3)
C4—C5—S1118.1 (2)C32—C31—C30122.1 (3)
C6—C5—S1120.9 (2)C32—C31—H31118.9
C7—C6—C5119.2 (3)C30—C31—H31118.9
C7—C6—H6120.4C31—C32—C33121.0 (3)
C5—C6—H6120.4C31—C32—H32119.5
C6—C7—C2120.6 (3)C33—C32—H32119.5
C6—C7—H7119.7C37—C33—C34117.1 (3)
C2—C7—H7119.7C37—C33—C32119.0 (3)
C9—C8—C13120.7 (3)C34—C33—C32123.9 (3)
C9—C8—S1119.1 (2)C35—C34—C33119.3 (3)
C13—C8—S1119.9 (2)C35—C34—H34120.3
C8—C9—C10119.7 (3)C33—C34—H34120.3
C8—C9—H9120.2C34—C35—C36119.7 (3)
C10—C9—H9120.2C34—C35—H35120.2
C9—C10—C11120.9 (3)C36—C35—H35120.2
C9—C10—H10119.6N4—C36—C35123.0 (3)
C11—C10—H10119.6N4—C36—H36118.5
C12—C11—C10118.2 (3)C35—C36—H36118.5
C12—C11—C14122.5 (3)N4—C37—C33123.2 (3)
C10—C11—C14119.3 (3)N4—C37—C38117.1 (3)
C11—C12—C13121.5 (3)C33—C37—C38119.7 (3)
C11—C12—H12119.2N3—C38—C30123.1 (3)
C13—C12—H12119.2N3—C38—C37117.1 (3)
C12—C13—C8118.9 (3)C30—C38—C37119.8 (3)
C12—C13—H13120.6
N2—Ni1—O1—C190.2 (7)C9—C8—C13—C122.9 (5)
N4—Ni1—O1—C1105.9 (3)S1—C8—C13—C12171.2 (3)
N3—Ni1—O1—C1174.2 (3)C12—C11—C14—O4168.8 (3)
N1—Ni1—O1—C175.8 (3)C10—C11—C14—O412.7 (4)
O7—Ni1—O1—C111.2 (3)C12—C11—C14—O311.6 (4)
O1—Ni1—N1—C151.3 (3)C10—C11—C14—O3166.8 (3)
N2—Ni1—N1—C15179.4 (3)C26—N1—C15—C160.9 (5)
N4—Ni1—N1—C15165.6 (7)Ni1—N1—C15—C16169.5 (2)
N3—Ni1—N1—C1590.1 (3)N1—C15—C16—C170.5 (5)
O7—Ni1—N1—C1590.2 (3)C15—C16—C17—C181.1 (5)
O1—Ni1—N1—C26172.2 (2)C16—C17—C18—C260.3 (5)
N2—Ni1—N1—C269.69 (19)C16—C17—C18—C19178.8 (3)
N4—Ni1—N1—C2623.5 (9)C17—C18—C19—C20175.9 (3)
N3—Ni1—N1—C2699.0 (2)C26—C18—C19—C203.2 (5)
O7—Ni1—N1—C2680.7 (2)C18—C19—C20—C211.4 (5)
O1—Ni1—N2—C24159.9 (6)C19—C20—C21—C253.0 (5)
N4—Ni1—N2—C244.0 (3)C19—C20—C21—C22179.2 (3)
N3—Ni1—N2—C2476.0 (3)C25—C21—C22—C230.8 (5)
N1—Ni1—N2—C24174.5 (3)C20—C21—C22—C23177.1 (3)
O7—Ni1—N2—C2498.6 (3)C21—C22—C23—C241.5 (6)
O1—Ni1—N2—C2522.6 (8)C25—N2—C24—C230.1 (5)
N4—Ni1—N2—C25173.5 (2)Ni1—N2—C24—C23177.5 (3)
N3—Ni1—N2—C25106.4 (2)C22—C23—C24—N22.1 (6)
N1—Ni1—N2—C258.00 (19)C24—N2—C25—C212.4 (4)
O7—Ni1—N2—C2578.9 (2)Ni1—N2—C25—C21175.4 (2)
O1—Ni1—N3—C2784.5 (3)C24—N2—C25—C26177.0 (3)
N2—Ni1—N3—C2788.1 (3)Ni1—N2—C25—C265.2 (3)
N4—Ni1—N3—C27178.0 (3)C22—C21—C25—N22.8 (4)
N1—Ni1—N3—C278.3 (3)C20—C21—C25—N2175.2 (3)
O7—Ni1—N3—C27174.5 (8)C22—C21—C25—C26176.5 (3)
O1—Ni1—N3—C3897.0 (2)C20—C21—C25—C265.5 (4)
N2—Ni1—N3—C3890.3 (2)C15—N1—C26—C181.8 (4)
N4—Ni1—N3—C383.58 (19)Ni1—N1—C26—C18170.3 (2)
N1—Ni1—N3—C38170.10 (19)C15—N1—C26—C25177.9 (3)
O7—Ni1—N3—C387.1 (10)Ni1—N1—C26—C2510.1 (3)
O1—Ni1—N4—C3689.8 (3)C17—C18—C26—N11.2 (4)
N2—Ni1—N4—C3692.3 (3)C19—C18—C26—N1179.7 (3)
N3—Ni1—N4—C36177.6 (3)C17—C18—C26—C25178.5 (3)
N1—Ni1—N4—C36105.9 (8)C19—C18—C26—C250.7 (4)
O7—Ni1—N4—C362.1 (3)N2—C25—C26—N13.4 (4)
O1—Ni1—N4—C3790.94 (19)C21—C25—C26—N1176.0 (3)
N2—Ni1—N4—C3787.02 (19)N2—C25—C26—C18176.9 (3)
N3—Ni1—N4—C373.12 (18)C21—C25—C26—C183.7 (4)
N1—Ni1—N4—C3773.4 (9)C38—N3—C27—C280.5 (5)
O7—Ni1—N4—C37177.21 (19)Ni1—N3—C27—C28177.8 (2)
Ni1—O1—C1—O28.7 (5)N3—C27—C28—C290.2 (5)
Ni1—O1—C1—C2170.40 (19)C27—C28—C29—C300.7 (5)
O2—C1—C2—C3176.4 (3)C28—C29—C30—C380.3 (5)
O1—C1—C2—C34.4 (4)C28—C29—C30—C31177.7 (3)
O2—C1—C2—C75.5 (5)C29—C30—C31—C32177.5 (3)
O1—C1—C2—C7173.7 (3)C38—C30—C31—C320.5 (5)
C7—C2—C3—C40.1 (4)C30—C31—C32—C330.4 (5)
C1—C2—C3—C4178.3 (3)C31—C32—C33—C370.2 (5)
C2—C3—C4—C51.7 (5)C31—C32—C33—C34178.7 (3)
C3—C4—C5—C61.4 (5)C37—C33—C34—C350.6 (5)
C3—C4—C5—S1175.7 (2)C32—C33—C34—C35179.4 (3)
O6—S1—C5—C4156.6 (2)C33—C34—C35—C360.3 (5)
O5—S1—C5—C426.0 (3)C37—N4—C36—C350.2 (5)
C8—S1—C5—C488.9 (3)Ni1—N4—C36—C35179.0 (2)
O6—S1—C5—C620.5 (3)C34—C35—C36—N40.1 (5)
O5—S1—C5—C6151.1 (2)C36—N4—C37—C330.5 (4)
C8—S1—C5—C694.0 (3)Ni1—N4—C37—C33178.8 (2)
C4—C5—C6—C70.4 (5)C36—N4—C37—C38178.4 (3)
S1—C5—C6—C7177.4 (2)Ni1—N4—C37—C382.2 (3)
C5—C6—C7—C22.0 (5)C34—C33—C37—N40.7 (4)
C3—C2—C7—C61.7 (5)C32—C33—C37—N4179.7 (3)
C1—C2—C7—C6176.4 (3)C34—C33—C37—C38178.2 (3)
O6—S1—C8—C921.8 (3)C32—C33—C37—C380.8 (4)
O5—S1—C8—C9151.5 (2)C27—N3—C38—C300.9 (4)
C5—S1—C8—C993.5 (3)Ni1—N3—C38—C30177.8 (2)
O6—S1—C8—C13152.4 (3)C27—N3—C38—C37177.8 (3)
O5—S1—C8—C1322.8 (3)Ni1—N3—C38—C373.5 (3)
C5—S1—C8—C1392.2 (3)C29—C30—C38—N30.4 (4)
C13—C8—C9—C101.8 (5)C31—C30—C38—N3178.6 (3)
S1—C8—C9—C10172.4 (3)C29—C30—C38—C37178.2 (3)
C8—C9—C10—C111.1 (5)C31—C30—C38—C370.0 (4)
C9—C10—C11—C122.7 (5)N4—C37—C38—N30.9 (4)
C9—C10—C11—C14175.8 (3)C33—C37—C38—N3178.1 (3)
C10—C11—C12—C131.5 (5)N4—C37—C38—C30179.6 (3)
C14—C11—C12—C13177.0 (3)C33—C37—C38—C300.7 (4)
C11—C12—C13—C81.3 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7A···O3i0.852.022.865 (3)174
O7—H7B···O20.851.822.633 (3)159
O8—H8B···O90.852.082.897 (4)160
O8—H8A···O40.852.132.907 (4)152
O9—H9A···O3ii0.852.042.879 (3)171
O9—H9B···O30.852.152.993 (4)171
Symmetry codes: (i) x+1, y+1, z; (ii) x2, y1, z.
 

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