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The title compound, [Ni(C9H4INO6S)2(H2O)6]·4H2O, is isomorphous with the corresponding cobalt(II) complex of ferron. Two inversion-related ligands and two NiII atoms form a cage-like dimer. Both ligands of the dimer are bridged by a pair of inversion-related Ni—O(sulfonate) bonds. The octahedral coordination geometry of nickel(II) is made up of the ring N atom, the deprotonated quinolinol O atom (the usual bidentate chelation), one of the sulfonate O atoms, and three water mol­ecules. The ligands in the dimer are stacked over one another. This architecture is further stabilized by a number of O—H...O hydrogen bonds involving the deprotonated quinolinol O atom, sulfonate O atoms, and uncoordinated and coordinated water mol­ecules.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680202281X/cf6220sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680202281X/cf6220Isup2.hkl
Contains datablock I

CCDC reference: 187221

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.026
  • wR factor = 0.095
  • Data-to-parameter ratio = 11.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
PLAT_731 Alert A Bond Calc 0.9(3), Rep 0.95(3) .... 9.90 su-Ratio O1W -H12 1.555 1.555 PLAT_734 Alert A Contact Calc 2.1(3), Rep 2.15(3) .... 9.90 su-Ratio O4 -H12 1.555 5.555 PLAT_734 Alert A Contact Calc 2.1(3), Rep 2.15(3) .... 9.90 su-Ratio H12 -O4 1.555 5.445 PLAT_734 Alert A Contact Calc 1.9(4), Rep 1.91(4) .... 9.90 su-Ratio H52 -O4W 1.555 3.665 PLAT_735 Alert A D-H Calc 0.9(3), Rep 0.95(3) .... 9.90 su-Ratio O1W -H12 1.555 1.555 PLAT_736 Alert A H...A Calc 2.1(3), Rep 2.15(3) .... 9.90 su-Ratio H12 -O4 1.555 5.445 PLAT_736 Alert A H...A Calc 1.9(4), Rep 1.91(4) .... 9.90 su-Ratio H52 -O4W 1.555 3.665
Amber Alert Alert Level B:
PLAT_731 Alert B Bond Calc 0.9(3), Rep 0.94(4) .... 7.50 su-Ratio O5W -H52 1.555 1.555 PLAT_731 Alert B Bond Calc 0.9(3), Rep 0.93(4) .... 7.50 su-Ratio O5W -H51 1.555 1.555 PLAT_732 Alert B Angle Calc 109(20), Rep 110(4) .... 5.00 su-Ratio H51 -O5W -H52 1.555 1.555 1.555 PLAT_734 Alert B Contact Calc 3.0(3), Rep 2.96(4) .... 7.50 su-Ratio I1 -H51 1.555 3.665 PLAT_734 Alert B Contact Calc 3.1(2), Rep 3.13(4) .... 5.00 su-Ratio S1 -H12 1.555 5.555 PLAT_734 Alert B Contact Calc 1.9(4), Rep 1.91(5) .... 8.00 su-Ratio O4W -H52 1.555 3.665 PLAT_734 Alert B Contact Calc 2.9(3), Rep 2.89(6) .... 5.00 su-Ratio O5W -H52 1.555 2.654 PLAT_734 Alert B Contact Calc 3.0(3), Rep 2.95(4) .... 7.50 su-Ratio C8 -H51 1.555 3.665 PLAT_734 Alert B Contact Calc 3.1(2), Rep 3.13(4) .... 5.00 su-Ratio H12 -S1 1.555 5.445 PLAT_734 Alert B Contact Calc 2.4(4), Rep 2.42(7) .... 5.71 su-Ratio H41 -H52 1.555 3.665 PLAT_734 Alert B Contact Calc 1.1(4), Rep 1.14(6) .... 6.67 su-Ratio H42 -H52 1.555 3.665 PLAT_734 Alert B Contact Calc 3.0(3), Rep 2.96(4) .... 7.50 su-Ratio H51 -I1 1.555 3.665 PLAT_734 Alert B Contact Calc 3.0(3), Rep 2.95(4) .... 7.50 su-Ratio H51 -C8 1.555 3.665 PLAT_734 Alert B Contact Calc 2.4(3), Rep 2.42(6) .... 5.00 su-Ratio H52 -H41 1.555 3.665 PLAT_734 Alert B Contact Calc 1.1(4), Rep 1.14(6) .... 6.67 su-Ratio H52 -H42 1.555 3.665 PLAT_735 Alert B D-H Calc 0.9(3), Rep 0.93(4) .... 7.50 su-Ratio O5W -H51 1.555 1.555 PLAT_735 Alert B D-H Calc 0.9(3), Rep 0.93(4) .... 7.50 su-Ratio O5W -H51 1.555 1.555 PLAT_735 Alert B D-H Calc 0.9(3), Rep 0.94(4) .... 7.50 su-Ratio O5W -H52 1.555 1.555 PLAT_736 Alert B H...A Calc 3.0(3), Rep 2.96(4) .... 7.50 su-Ratio H51 -I1 1.555 3.665
Yellow Alert Alert Level C:
ABSTY_02 Alert C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as \y scan PLAT_213 Alert C Atom C8 has ADP max/min Ratio ........... 3.10 oblate PLAT_213 Alert C Atom C10 has ADP max/min Ratio ........... 3.50 prolate PLAT_732 Alert C Angle Calc 99(7), Rep 99(3) .... 2.33 su-Ratio NI -O1W -H12 1.555 1.555 1.555 PLAT_734 Alert C Contact Calc 2.06(19), Rep 2.04(5) .... 3.80 su-Ratio O1 -H51 1.555 3.665 PLAT_734 Alert C Contact Calc 2.20(17), Rep 2.21(7) .... 2.43 su-Ratio H31 -H51 1.555 1.555 PLAT_734 Alert C Contact Calc 2.48(16), Rep 2.48(7) .... 2.29 su-Ratio H32 -H52 1.555 3.665 PLAT_734 Alert C Contact Calc 2.20(17), Rep 2.21(7) .... 2.43 su-Ratio H51 -H31 1.555 1.555 PLAT_734 Alert C Contact Calc 2.1(2), Rep 2.04(5) .... 4.00 su-Ratio H51 -O1 1.555 3.665 PLAT_734 Alert C Contact Calc 2.9(2), Rep 2.89(6) .... 3.33 su-Ratio H52 -O5W 1.555 2.654 PLAT_734 Alert C Contact Calc 2.4(3), Rep 2.37(9) .... 3.33 su-Ratio H52 -H52 1.555 2.654 PLAT_736 Alert C H...A Calc 2.1(2), Rep 2.04(5) .... 4.00 su-Ratio H51 -O1 1.555 3.665
7 Alert Level A = Potentially serious problem
19 Alert Level B = Potential problem
12 Alert Level C = Please check

Computing details top

Data collection: Kuma KM4CCD software (Kuma, 1999); cell refinement: KM-4 CCD Software (Kuma, 1999); data reduction: KM-4 CCD Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXS97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

(I) top
Crystal data top
[Ni(C9H4INO6S)2(H2O)6]·4H2OF(000) = 1952
Mr = 995.74Dx = 2.304 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 10072 reflections
a = 22.053 (4) Åθ = 3.5–25.1°
b = 10.009 (2) ŵ = 3.69 mm1
c = 13.241 (3) ÅT = 120 K
β = 100.760 (3)°Cuboid, green
V = 2871.3 (10) Å30.35 × 0.30 × 0.20 mm
Z = 4
Data collection top
Kuma KM4CCD
diffractometer
2539 independent reflections
Radiation source: fine-focus sealed tube2405 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
ω scansθmax = 25.1°, θmin = 3.5°
Absorption correction: ψ scanh = 2626
Tmin = 0.236, Tmax = 0.465k = 1111
10398 measured reflectionsl = 1513
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)] = 0.026Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.095H atoms treated by a mixture of independent and constrained refinement
S = 0.83 w = 1/[σ2(Fo2) + (0.1P)2]
where P = (Fo2 + 2Fc2)/3
2539 reflections(Δ/σ)max = 0.001
229 parametersΔρmax = 0.76 e Å3
15 restraintsΔρmin = 0.94 e Å3
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs 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
I10.67525 (1)0.70989 (2)0.06225 (2)0.0131 (1)
Ni0.58563 (2)0.22877 (4)0.08990 (4)0.0079 (2)
S10.89526 (4)0.39410 (9)0.14371 (6)0.0083 (2)
O10.62124 (11)0.4156 (2)0.08144 (18)0.0104 (7)
O1W0.54774 (12)0.0407 (3)0.09759 (19)0.0128 (8)
O20.91679 (11)0.3500 (3)0.25029 (19)0.0115 (7)
O2W0.57927 (14)0.2580 (3)0.2437 (2)0.0199 (9)
O30.91217 (12)0.2961 (2)0.0716 (2)0.0095 (8)
O3W0.49737 (13)0.2859 (2)0.0390 (2)0.0127 (8)
O40.91470 (11)0.5295 (2)0.12565 (19)0.0120 (7)
N10.67700 (14)0.1801 (3)0.1257 (2)0.0098 (9)
C20.70223 (17)0.0613 (4)0.1441 (3)0.0103 (10)
C30.76622 (17)0.0413 (4)0.1573 (3)0.0120 (11)
C40.80447 (16)0.1474 (4)0.1526 (3)0.0102 (10)
C50.81364 (16)0.3971 (4)0.1260 (3)0.0088 (10)
C60.78343 (16)0.5175 (4)0.1071 (2)0.0093 (10)
C70.71902 (16)0.5255 (4)0.0932 (3)0.0095 (10)
C80.68206 (16)0.4137 (4)0.0972 (3)0.0094 (10)
C90.71379 (18)0.2889 (3)0.1195 (3)0.0093 (11)
C100.77854 (18)0.2783 (3)0.1334 (3)0.0076 (10)
O4W0.43091 (12)0.4751 (3)0.1230 (2)0.0150 (8)
O5W0.45865 (12)0.3903 (3)0.1560 (2)0.0147 (8)
H20.67680.01180.14850.0120*
H30.78250.04410.16920.0140*
H40.84690.13480.16180.0120*
H60.80620.59490.10360.0110*
H110.561 (2)0.022 (5)0.150 (3)0.0500*
H120.508 (13)0.066 (5)0.108 (4)0.0500*
H210.581 (3)0.196 (4)0.299 (3)0.0500*
H220.569 (3)0.338 (3)0.275 (4)0.0500*
H310.489 (3)0.304 (5)0.0324 (16)0.0500*
H320.471 (2)0.346 (5)0.067 (3)0.0500*
H410.412 (2)0.509 (5)0.058 (2)0.0500*
H420.459 (2)0.542 (4)0.152 (4)0.0500*
H510.426 (16)0.433 (5)0.138 (4)0.0500*
H520.488 (19)0.453 (4)0.166 (5)0.0500*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
I10.0127 (2)0.0082 (2)0.0188 (2)0.0011 (1)0.0039 (1)0.0015 (1)
Ni0.0076 (3)0.0075 (3)0.0086 (3)0.0002 (2)0.0012 (2)0.0003 (2)
S10.0075 (4)0.0089 (4)0.0084 (4)0.0006 (3)0.0013 (3)0.0005 (3)
O10.0091 (12)0.0106 (13)0.0115 (12)0.0011 (10)0.0020 (10)0.0023 (10)
O1W0.0133 (13)0.0109 (13)0.0141 (13)0.0012 (10)0.0022 (10)0.0036 (10)
O20.0116 (12)0.0141 (13)0.0080 (12)0.0014 (10)0.0001 (10)0.0023 (10)
O2W0.0370 (18)0.0107 (13)0.0136 (15)0.0022 (14)0.0086 (13)0.0017 (12)
O30.0073 (13)0.0112 (13)0.0104 (13)0.0015 (9)0.0024 (10)0.0033 (9)
O3W0.0101 (14)0.0154 (15)0.0130 (14)0.0015 (9)0.0029 (11)0.0000 (10)
O40.0111 (12)0.0085 (13)0.0168 (13)0.0006 (10)0.0036 (10)0.0000 (10)
N10.0129 (16)0.0117 (15)0.0050 (15)0.0018 (12)0.0020 (12)0.0030 (12)
C20.0157 (19)0.0095 (18)0.0059 (17)0.0009 (14)0.0023 (13)0.0012 (14)
C30.0147 (19)0.0085 (18)0.0117 (18)0.0025 (14)0.0000 (14)0.0002 (14)
C40.0112 (17)0.0127 (19)0.0067 (17)0.0037 (14)0.0017 (14)0.0023 (14)
C50.0066 (16)0.0116 (18)0.0078 (17)0.0008 (14)0.0000 (13)0.0003 (14)
C60.0116 (17)0.0098 (17)0.0054 (17)0.0036 (14)0.0009 (13)0.0009 (13)
C70.0110 (17)0.0087 (17)0.0089 (18)0.0006 (14)0.0019 (14)0.0008 (13)
C80.0135 (18)0.0126 (18)0.0021 (16)0.0013 (14)0.0016 (13)0.0021 (14)
C90.0142 (19)0.0091 (19)0.0047 (17)0.0023 (13)0.0017 (15)0.0003 (13)
C100.0132 (18)0.0081 (18)0.0012 (16)0.0023 (13)0.0003 (14)0.0002 (12)
O4W0.0177 (14)0.0114 (14)0.0153 (14)0.0011 (11)0.0015 (11)0.0016 (10)
O5W0.0109 (13)0.0164 (14)0.0174 (14)0.0001 (11)0.0041 (11)0.0004 (11)
Geometric parameters (Å, º) top
I1—C72.088 (4)O4W—H410.95 (3)
Ni—O12.039 (2)O5W—H520.94 (4)
Ni—O1W2.070 (3)O5W—H510.93 (4)
Ni—O2W2.088 (3)N1—C91.370 (5)
Ni—O3W2.020 (3)N1—C21.316 (5)
Ni—N12.041 (3)C2—C31.404 (5)
Ni—O3i2.162 (3)C3—C41.365 (6)
S1—O21.470 (3)C4—C101.433 (5)
S1—O31.465 (3)C5—C61.377 (6)
S1—O41.455 (2)C5—C101.432 (5)
S1—C51.771 (4)C6—C71.400 (5)
O1—C81.318 (4)C7—C81.391 (5)
O1W—H110.94 (4)C8—C91.435 (5)
O1W—H120.95 (3)C9—C101.409 (6)
O2W—H220.95 (4)C2—H20.930
O2W—H210.96 (4)C3—H30.929
O3W—H320.96 (5)C4—H40.929
O3W—H310.95 (2)C6—H60.929
O4W—H420.94 (5)
I1···O13.205 (2)C4···O33.156 (5)
I1···C2ii3.696 (4)C4···O23.275 (5)
I1···C6iii3.750 (4)C5···C2i3.552 (6)
I1···O4Wiv3.575 (3)C5···C2v3.534 (6)
I1···O5Wiv3.555 (3)C6···C3i3.517 (5)
I1···I1iii4.0325 (10)C6···I1iii3.751 (4)
I1···C4v3.771 (4)C6···C3v3.502 (5)
I1···H51iv2.96 (4)C6···C2i3.490 (5)
I1···H41iv3.15 (4)C6···C2v3.280 (5)
I1···H2ii3.008C7···C3v3.262 (6)
I1···H6iii3.0237C7···C3i3.458 (6)
Ni···H41iv3.28 (4)C8···C4i3.431 (6)
Ni···H51iv3.46 (5)C8···C3v3.481 (6)
S1···H42.833C9···C10i3.450 (6)
S1···H12vi3.13 (4)C10···C9i3.451 (6)
S1···H11v2.85 (4)C10···C10i3.567 (6)
S1···H21v3.14 (4)C5···H2v3.091
O1···I13.205 (2)C8···H41iv2.74 (4)
O1···O4Wiv2.947 (4)C8···H3v3.075
O1···O5Wiv2.916 (4)C8···H51iv2.95 (4)
O1W···O1Wvii3.122 (4)H2···H112.560
O1W···O4viii3.027 (4)H2···C5ix3.091
O1W···O2ix2.779 (4)H2···I1xviii3.008
O2···C43.275 (5)H2···O1W2.849
O2···O1Wv2.779 (4)H3···C8ix3.075
O2···O5Wx2.784 (4)H4···O22.777
O2W···O4Wxi2.835 (4)H4···O32.597
O2W···O4ix2.856 (4)H4···S12.833
O3···C43.156 (5)H4···H41xvi2.505
O3W···O4W2.753 (4)H4···O4Wxvi2.570
O3W···O5W2.768 (4)H6···I1iii3.024
O4···O1Wvi3.027 (4)H6···O42.445
O4···O2Wv2.856 (4)H11···O2ix1.84 (4)
O4W···O5Wiv2.746 (4)H11···S1ix2.85 (4)
O4W···O5Wxii3.175 (4)H11···H22.560
O4W···O3W2.753 (4)H12···S1viii3.13 (4)
O4W···O2Wxi2.835 (4)H12···O4viii2.15 (3)
O4W···O1iv2.947 (4)H21···O4ix1.94 (4)
O4W···I1iv3.575 (3)H21···S1ix3.14 (4)
O4W···C4xiii3.363 (5)H22···H42xi2.39 (6)
O5W···O1iv2.916 (4)H22···H32xi2.42 (7)
O5W···O2xiv2.784 (4)H22···O4Wxi1.93 (4)
O5W···O4Wiv2.746 (4)H31···O5W1.86 (3)
O5W···O3W2.768 (4)H31···H512.21 (7)
O5W···I1iv3.555 (3)H31···H522.31 (7)
O5W···O4Wxv3.175 (4)H32···H52iv2.48 (7)
O1···H41iv2.00 (3)H32···H22xi2.42 (7)
O1···H51iv2.04 (5)H32···O4W1.80 (5)
O1W···H22.849H32···H412.08 (7)
O2···H11v1.84 (5)H32···H422.30 (6)
O2···H42.777H41···Niiv3.28 (4)
O3···H42.597H41···O1iv2.00 (3)
O3···H42xvi2.87 (4)H41···C8iv2.74 (4)
O3···H41xvi2.88 (5)H41···H52iv2.42 (7)
O4···H12vi2.15 (3)H41···O3xiii2.88 (5)
O4···H62.445H41···H322.08 (7)
O4···H21v1.94 (4)H41···I1iv3.15 (4)
O4W···H4xiii2.570H41···H4xiii2.505
O4W···H52iv1.91 (5)H42···O5Wiv1.93 (4)
O4W···H22xi1.93 (4)H42···H52iv1.14 (6)
O4W···H321.80 (5)H42···H52xii2.38 (8)
O5W···H42iv1.93 (4)H42···O3xiii2.87 (4)
O5W···H311.86 (3)H42···O5Wxii2.63 (5)
O5W···H42xv2.63 (5)H42···H322.30 (6)
O5W···H52xvii2.89 (6)H42···H22xi2.39 (6)
C2···C6i3.490 (5)H51···H312.21 (7)
C2···C5i3.552 (6)H51···I1iv2.96 (4)
C2···I1xviii3.696 (4)H51···Niiv3.46 (5)
C2···C5ix3.534 (6)H51···O1iv2.04 (5)
C2···C6ix3.280 (5)H51···C8iv2.95 (4)
C3···C7ix3.262 (6)H52···H312.31 (7)
C3···C8ix3.481 (6)H52···O5Wxvii2.89 (6)
C3···C6i3.517 (5)H52···H52xvii2.37 (9)
C3···C6ix3.502 (5)H52···O4Wiv1.91 (4)
C3···C7i3.458 (6)H52···H32iv2.48 (7)
C4···O4Wxvi3.363 (5)H52···H41iv2.42 (6)
C4···I1ix3.770 (4)H52···H42iv1.14 (6)
C4···C8i3.431 (6)H52···H42xv2.38 (8)
O1—Ni—O1W178.86 (10)H41—O4W—H42105 (4)
O1—Ni—O2W91.25 (11)H51—O5W—H52110 (4)
O1—Ni—O3W94.53 (9)Ni—N1—C9111.5 (2)
O1—Ni—N181.84 (11)Ni—N1—C2128.6 (3)
O1—Ni—O3i88.35 (9)C2—N1—C9119.7 (3)
O1W—Ni—O2W88.75 (11)N1—C2—C3122.2 (4)
O1W—Ni—O3W84.33 (10)C2—C3—C4119.9 (4)
O1W—Ni—N199.30 (11)C3—C4—C10119.3 (3)
O1W—Ni—O3i91.59 (9)S1—C5—C6118.9 (3)
O2W—Ni—O3W92.85 (11)C6—C5—C10119.3 (3)
O2W—Ni—N192.87 (11)S1—C5—C10121.7 (3)
O2W—Ni—O3i177.09 (11)C5—C6—C7121.2 (4)
O3W—Ni—N1173.29 (11)C6—C7—C8122.4 (4)
O3i—Ni—O3W84.30 (10)I1—C7—C6119.8 (3)
O3i—Ni—N189.93 (10)I1—C7—C8117.8 (3)
O2—S1—O3110.41 (16)O1—C8—C7124.6 (3)
O2—S1—O4112.66 (16)C7—C8—C9116.2 (3)
O2—S1—C5105.68 (17)O1—C8—C9119.2 (3)
O3—S1—O4113.45 (14)N1—C9—C10122.0 (3)
O3—S1—C5107.52 (17)N1—C9—C8115.6 (3)
O4—S1—C5106.61 (17)C8—C9—C10122.4 (3)
Ni—O1—C8111.6 (2)C5—C10—C9118.4 (3)
Nii—O3—S1141.00 (14)C4—C10—C9116.9 (3)
Ni—O1W—H11125 (3)C4—C10—C5124.6 (4)
Ni—O1W—H1299 (3)N1—C2—H2119
H11—O1W—H12104 (4)C3—C2—H2119
Ni—O2W—H21131 (3)C4—C3—H3120
Ni—O2W—H22128 (3)C2—C3—H3120
H21—O2W—H22101 (4)C3—C4—H4120
Ni—O3W—H31113 (4)C10—C4—H4120
H31—O3W—H32104 (4)C7—C6—H6119
Ni—O3W—H32132 (3)C5—C6—H6119
O2W—Ni—O1—C895.6 (2)O2—S1—C5—C6115.7 (3)
O3W—Ni—O1—C8171.4 (2)O2—S1—C5—C1062.7 (4)
N1—Ni—O1—C82.9 (2)O3—S1—C5—C6126.4 (3)
O3i—Ni—O1—C887.3 (2)O3—S1—C5—C1055.2 (4)
O1—Ni—N1—C2177.8 (3)O4—S1—C5—C64.4 (3)
O1—Ni—N1—C93.9 (2)O4—S1—C5—C10177.2 (3)
O1W—Ni—N1—C22.1 (3)O2—S1—O3—Nii170.0 (2)
O1W—Ni—N1—C9176.0 (2)O4—S1—O3—Nii42.4 (3)
O2W—Ni—N1—C291.3 (3)Ni—O1—C8—C7178.1 (3)
O2W—Ni—N1—C994.8 (2)Ni—O1—C8—C91.5 (4)
O3i—Ni—N1—C289.5 (3)Ni—N1—C2—C3173.2 (3)
O3i—Ni—N1—C984.4 (2)C9—N1—C2—C30.3 (5)
O1—Ni—O3i—S1i136.1 (3)Ni—N1—C9—C84.3 (4)
O1W—Ni—O3i—S1i45.1 (3)Ni—N1—C9—C10175.3 (3)
O3W—Ni—O3i—S1i129.2 (3)C2—N1—C9—C8178.8 (3)
N1—Ni—O3i—S1i54.2 (3)C2—N1—C9—C100.7 (5)
O3i—Ni—O3W—H3114 (3)N1—C2—C3—C40.9 (6)
O3i—Ni—O3W—H32151 (4)C2—C3—C4—C100.5 (6)
O3i—Ni—O1W—H12112 (3)C3—C4—C10—C5179.5 (4)
O1—Ni—O2W—H21152 (5)C3—C4—C10—C90.5 (6)
O1—Ni—O2W—H2236 (5)S1—C5—C6—C7179.6 (3)
O1W—Ni—O2W—H2130 (5)C10—C5—C6—C71.1 (5)
O1W—Ni—O2W—H22142 (5)S1—C5—C10—C41.7 (6)
O3W—Ni—O2W—H21114 (5)S1—C5—C10—C9179.3 (3)
O3W—Ni—O2W—H2258 (5)C6—C5—C10—C90.9 (5)
N1—Ni—O2W—H2170 (5)C6—C5—C10—C4179.9 (4)
O2W—Ni—O1W—H1148 (3)C5—C6—C7—C80.2 (5)
O2W—Ni—O1W—H1266 (3)C5—C6—C7—I1179.0 (3)
O3W—Ni—O1W—H11141 (3)C6—C7—C8—O1177.8 (3)
O3W—Ni—O1W—H1227 (3)I1—C7—C8—O11.0 (5)
N1—Ni—O1W—H1144 (3)I1—C7—C8—C9179.5 (3)
N1—Ni—O1W—H12158 (3)C6—C7—C8—C91.8 (6)
O3i—Ni—O1W—H11134 (3)C7—C8—C9—C102.0 (6)
O2W—Ni—O3W—H3229 (4)C7—C8—C9—N1178.5 (3)
N1—Ni—O2W—H22118 (5)O1—C8—C9—N12.0 (5)
O1—Ni—O3W—H3174 (3)O1—C8—C9—C10177.6 (3)
O1—Ni—O3W—H3263 (4)N1—C9—C10—C5179.8 (3)
O1W—Ni—O3W—H31106 (3)C8—C9—C10—C4178.4 (4)
O1W—Ni—O3W—H32117 (4)C8—C9—C10—C50.7 (6)
O2W—Ni—O3W—H31165 (3)N1—C9—C10—C41.1 (6)
C5—S1—O3—Nii75.2 (3)
Symmetry codes: (i) x+3/2, y+1/2, z; (ii) x, y+1, z; (iii) x+3/2, y+3/2, z; (iv) x+1, y+1, z; (v) x+3/2, y+1/2, z+1/2; (vi) x+1/2, y+1/2, z; (vii) x+1, y, z; (viii) x1/2, y1/2, z; (ix) x+3/2, y1/2, z+1/2; (x) x+1/2, y+1/2, z+1/2; (xi) x+1, y, z+1/2; (xii) x, y+1, z+1/2; (xiii) x1/2, y+1/2, z; (xiv) x1/2, y+1/2, z1/2; (xv) x, y+1, z1/2; (xvi) x+1/2, y1/2, z; (xvii) x+1, y, z1/2; (xviii) x, y1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H11···O2ix0.94 (4)1.84 (4)2.779 (4)177 (5)
O1W—H12···O4viii0.95 (3)2.15 (3)3.027 (4)155 (4)
O2W—H21···O4ix0.96 (4)1.94 (4)2.856 (4)161 (3)
O2W—H22···O4Wxi0.95 (4)1.93 (4)2.835 (4)160 (4)
O3W—H31···O5W0.95 (2)1.86 (3)2.768 (4)160 (5)
O3W—H32···O4W0.96 (5)1.80 (5)2.753 (4)172 (4)
O4W—H41···O1iv0.95 (3)2.00 (3)2.947 (4)175 (4)
O4W—H42···O5Wiv0.94 (5)1.93 (4)2.746 (4)143 (4)
O5W—H51···I1iv0.93 (4)2.96 (4)3.555 (3)123 (4)
O5W—H51···O1iv0.93 (4)2.04 (5)2.916 (4)156 (4)
O5W—H52···O4Wiv0.94 (4)1.91 (4)2.746 (4)148 (5)
C2—H2···I1xviii0.933.013.696 (4)132
C4—H4···O30.932.603.156 (5)119
C4—H4···O4Wxvi0.932.573.363 (5)144
C6—H6···O40.932.452.862 (4)107
C6—H6···I1iii0.933.023.751 (4)136
Symmetry codes: (iii) x+3/2, y+3/2, z; (iv) x+1, y+1, z; (viii) x1/2, y1/2, z; (ix) x+3/2, y1/2, z+1/2; (xi) x+1, y, z+1/2; (xvi) x+1/2, y1/2, z; (xviii) x, y1, z.
 

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