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Diffraction results obtained at 100 and 291 K, the former at high resolution, are reported for the title compound, [Cu(C10H9N4O2S)2(NH3)2] or [Cu(sulfa)2(NH3)2] [Hsulfa is 4-amino-N-(pyrimidin-2-yl)benzene­sulfonamide]. The CuII cation is coordinated by two N-atom donors from a bidentate sulfa ligand, by two ammonia mol­ecules in the equatorial plane and by a monohapto (η1) sulfadiazine at the apex of a distorted square pyramid. The present inter­pretation and two earlier reports [Brown, Cook & Sengier (1987). Acta Cryst. C43, 2332–2334; Tommasino, Renaud, Luneau & Pilet (2011). Polyhedron, 30, 1663–1670] disagree about the nature and geometry of the ligands. The relationship between the present result and the former is discussed, and evidence is provided that the latter erroneously assigned an ammine as an aqua ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113025948/fm3003sup1.cif
Contains datablocks I_100K, I_291K, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113025948/fm3003I_100Ksup2.hkl
Contains datablock I_100K

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113025948/fm3003I_291Ksup3.hkl
Contains datablock I_291K

CCDC references: 962283; 962284

Computing details top

For both compounds, data collection: SMART (Bruker, 2003); cell refinement: SMART (Bruker, 2003); data reduction: SAINT (Bruker, 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2012 (Sheldrick, 2008); molecular graphics: PLATON (Spek, 2009); software used to prepare material for publication: SHELXL2012 (Sheldrick, 2008).

(I_100K) Bis[4-amino-N-(pyrimidin-2-yl)benzenesulfonamido]diamminecopper(II) top
Crystal data top
[Cu(C10H9N4O2S)2(NH3)2]F(000) = 1228
Mr = 596.15Dx = 1.643 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 9589 reflections
a = 13.662 (1) Åθ = 2.2–46.3°
b = 12.6329 (10) ŵ = 1.13 mm1
c = 13.9651 (11) ÅT = 100 K
V = 2410.2 (3) Å3Prism, green
Z = 40.20 × 0.20 × 0.18 mm
Data collection top
Bruker D8 difrractometer with APEX CCD area-detector
diffractometer
28306 independent reflections
Radiation source: Incoatec microsource21743 reflections with I > 2σ(I)
Multilayer optics monochromatorRint = 0.073
ω scansθmax = 54.7°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 3031
Tmin = 0.805, Tmax = 0.822k = 2824
120975 measured reflectionsl = 3226
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.046H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.101 w = 1/[σ2(Fo2) + (0.0269P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
28306 reflectionsΔρmax = 0.69 e Å3
374 parametersΔρmin = 0.86 e Å3
1 restraintAbsolute structure: Flack (1983), with 12765 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.007 (4)
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
Cu10.741201 (8)0.557896 (10)0.073138 (12)0.01261 (2)
S10.901026 (18)0.84377 (2)0.14662 (2)0.01469 (4)
S20.799364 (16)0.42730 (2)0.27749 (2)0.01185 (3)
O10.97693 (7)0.82183 (8)0.21739 (8)0.01878 (14)
O20.80848 (6)0.87903 (8)0.18816 (9)0.02217 (18)
O30.76641 (6)0.33030 (7)0.32199 (7)0.01626 (13)
O40.77162 (6)0.52554 (7)0.32347 (7)0.01645 (13)
N10.90299 (6)0.57648 (7)0.03814 (8)0.01372 (12)
N21.03858 (6)0.69572 (8)0.04945 (8)0.01558 (14)
N30.87444 (6)0.74761 (7)0.08076 (9)0.01599 (14)
N41.01570 (8)1.22284 (10)0.07789 (10)0.02146 (19)
H4A1.0573 (18)1.2607 (19)0.0516 (19)0.030 (6)*
H4B1.0222 (18)1.211 (2)0.136 (2)0.033 (7)*
N50.74515 (6)0.40431 (7)0.01501 (7)0.01325 (12)
N60.78328 (7)0.25797 (7)0.11756 (8)0.01474 (13)
N70.76006 (6)0.43850 (7)0.16942 (7)0.01325 (12)
N81.23325 (6)0.41895 (8)0.25963 (8)0.01615 (14)
H8A1.2553 (16)0.475 (2)0.2401 (19)0.027 (6)*
H8B1.2565 (16)0.362 (2)0.2382 (19)0.029 (7)*
N90.69446 (9)0.64133 (10)0.03758 (9)0.01935 (17)
H9A0.638 (2)0.654 (2)0.031 (2)0.058 (10)*
H9B0.6984 (18)0.615 (2)0.093 (2)0.031 (7)*
H9C0.724 (2)0.704 (3)0.041 (2)0.053 (9)*
N100.68953 (7)0.66133 (8)0.16855 (8)0.01536 (14)
H10A0.6241 (18)0.6806 (18)0.1666 (19)0.031 (7)*
H10B0.7264 (16)0.7200 (19)0.1636 (17)0.022 (6)*
H10C0.6993 (17)0.6350 (19)0.2243 (18)0.025 (6)*
C10.94222 (7)0.67304 (8)0.05590 (8)0.01308 (14)
C20.96446 (7)0.49919 (9)0.01275 (9)0.01614 (16)
H20.93850.43130.00190.019*
C31.06475 (8)0.51432 (9)0.00700 (10)0.01692 (17)
H31.10820.45850.00940.020*
C41.09803 (7)0.61576 (9)0.02657 (9)0.01647 (16)
H41.16640.62900.02350.020*
C50.94407 (6)0.94991 (8)0.07638 (11)0.01534 (14)
C60.92687 (8)0.95415 (9)0.02154 (10)0.01755 (17)
H60.89660.89610.05300.021*
C70.95400 (8)1.04324 (10)0.07352 (10)0.01786 (17)
H70.94361.04500.14080.021*
C80.99671 (7)1.13088 (9)0.02758 (10)0.01639 (16)
C91.01518 (7)1.12503 (9)0.07094 (11)0.01751 (15)
H91.04561.18290.10260.021*
C100.98940 (8)1.03553 (9)0.12266 (9)0.01692 (16)
H101.00241.03220.18940.020*
C110.76427 (6)0.36031 (8)0.10190 (8)0.01237 (13)
C120.74385 (8)0.34130 (10)0.06131 (9)0.01617 (15)
H120.73090.37020.12280.019*
C130.76132 (9)0.23324 (10)0.05170 (10)0.01854 (18)
H130.76010.18700.10540.022*
C140.78058 (8)0.19629 (9)0.03955 (10)0.01729 (17)
H140.79260.12270.04740.021*
C150.92722 (6)0.42428 (8)0.27180 (8)0.01280 (13)
C160.97930 (7)0.51905 (8)0.26304 (8)0.01402 (14)
H160.94520.58450.26010.017*
C171.08049 (7)0.51761 (8)0.25871 (9)0.01445 (14)
H171.11560.58220.25320.017*
C181.13163 (7)0.42084 (8)0.26238 (8)0.01351 (14)
C191.07845 (7)0.32624 (8)0.27179 (10)0.01591 (16)
H191.11220.26060.27510.019*
C200.97683 (7)0.32800 (8)0.27632 (10)0.01518 (15)
H200.94130.26370.28250.018*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.01399 (3)0.01147 (4)0.01236 (4)0.00202 (3)0.00025 (4)0.00013 (4)
S10.01316 (7)0.01306 (9)0.01786 (11)0.00013 (6)0.00156 (8)0.00218 (8)
S20.01272 (7)0.01202 (8)0.01082 (8)0.00059 (6)0.00021 (7)0.00088 (7)
O10.0194 (3)0.0194 (4)0.0175 (4)0.0004 (2)0.0019 (3)0.0001 (3)
O20.0168 (3)0.0181 (4)0.0316 (5)0.0010 (2)0.0085 (3)0.0056 (3)
O30.0168 (3)0.0164 (3)0.0156 (3)0.0021 (2)0.0001 (2)0.0034 (3)
O40.0178 (3)0.0166 (3)0.0150 (3)0.0039 (2)0.0001 (2)0.0047 (3)
N10.0132 (2)0.0118 (3)0.0161 (4)0.0010 (2)0.0005 (2)0.0017 (3)
N20.0124 (2)0.0142 (3)0.0202 (4)0.0014 (2)0.0016 (2)0.0011 (3)
N30.0134 (2)0.0125 (3)0.0221 (4)0.00013 (19)0.0003 (3)0.0034 (3)
N40.0231 (4)0.0197 (4)0.0216 (5)0.0045 (3)0.0005 (4)0.0019 (4)
N50.0150 (3)0.0123 (3)0.0125 (3)0.0007 (2)0.0008 (2)0.0011 (2)
N60.0177 (3)0.0109 (3)0.0156 (4)0.0018 (2)0.0002 (3)0.0010 (3)
N70.0159 (3)0.0118 (3)0.0121 (3)0.0013 (2)0.0016 (2)0.0013 (2)
N80.0139 (3)0.0161 (3)0.0185 (4)0.0007 (2)0.0005 (3)0.0008 (3)
N90.0227 (4)0.0186 (4)0.0168 (4)0.0060 (3)0.0020 (3)0.0025 (3)
N100.0156 (3)0.0139 (3)0.0165 (4)0.0016 (2)0.0006 (3)0.0012 (3)
C10.0125 (2)0.0123 (3)0.0144 (4)0.0011 (2)0.0005 (2)0.0005 (3)
C20.0154 (3)0.0141 (4)0.0189 (4)0.0006 (2)0.0026 (3)0.0035 (3)
C30.0153 (3)0.0160 (4)0.0194 (5)0.0001 (3)0.0032 (3)0.0028 (3)
C40.0135 (3)0.0172 (4)0.0187 (5)0.0007 (3)0.0026 (3)0.0005 (3)
C50.0150 (3)0.0131 (3)0.0179 (4)0.0000 (2)0.0003 (4)0.0027 (3)
C60.0192 (3)0.0156 (4)0.0179 (5)0.0019 (3)0.0020 (3)0.0033 (3)
C70.0195 (4)0.0180 (4)0.0161 (4)0.0018 (3)0.0015 (3)0.0007 (3)
C80.0148 (3)0.0160 (4)0.0183 (5)0.0009 (3)0.0002 (3)0.0005 (3)
C90.0187 (3)0.0151 (3)0.0188 (4)0.0026 (2)0.0019 (4)0.0019 (4)
C100.0185 (3)0.0155 (4)0.0168 (4)0.0017 (3)0.0018 (3)0.0016 (3)
C110.0128 (3)0.0114 (3)0.0130 (4)0.0002 (2)0.0000 (2)0.0013 (3)
C120.0184 (3)0.0174 (4)0.0128 (4)0.0019 (3)0.0008 (3)0.0027 (3)
C130.0231 (4)0.0161 (4)0.0164 (5)0.0007 (3)0.0003 (3)0.0062 (3)
C140.0187 (3)0.0130 (4)0.0202 (5)0.0006 (3)0.0012 (3)0.0032 (3)
C150.0134 (2)0.0114 (3)0.0136 (4)0.0003 (2)0.0008 (3)0.0006 (3)
C160.0153 (3)0.0116 (3)0.0151 (4)0.0003 (2)0.0002 (3)0.0004 (3)
C170.0151 (3)0.0127 (3)0.0156 (4)0.0012 (2)0.0000 (3)0.0002 (3)
C180.0132 (3)0.0141 (3)0.0132 (4)0.0001 (2)0.0003 (2)0.0004 (3)
C190.0143 (3)0.0125 (3)0.0210 (5)0.0006 (2)0.0008 (3)0.0004 (3)
C200.0141 (3)0.0119 (3)0.0196 (4)0.0001 (2)0.0008 (3)0.0003 (3)
Geometric parameters (Å, º) top
Cu1—N91.9772 (12)N10—H10A0.93 (2)
Cu1—N101.9952 (10)N10—H10B0.90 (2)
Cu1—N72.0370 (10)N10—H10C0.86 (3)
Cu1—N52.1039 (10)C2—C31.3857 (14)
Cu1—N12.2759 (8)C2—H20.95
Cu1—C112.5478 (10)C3—C41.3868 (16)
S1—O11.4592 (10)C3—H30.95
S1—O21.4606 (9)C4—H40.95
S1—N31.5663 (10)C5—C61.389 (2)
S1—C51.7624 (13)C5—C101.4039 (16)
S2—O31.4458 (9)C6—C71.3895 (18)
S2—O41.4479 (9)C6—H60.95
S2—N71.6081 (10)C7—C81.4065 (17)
S2—C151.7490 (9)C7—H70.95
N1—C21.3359 (14)C8—C91.401 (2)
N1—C11.3552 (13)C9—C101.3871 (17)
N2—C41.3350 (14)C9—H90.95
N2—C11.3502 (12)C10—H100.95
N3—C11.3659 (13)C12—C131.3923 (18)
N4—C81.3822 (17)C12—H120.95
N4—H4A0.83 (2)C13—C141.3824 (19)
N4—H4B0.83 (3)C13—H130.95
N5—C121.3304 (15)C14—H140.95
N5—C111.3600 (15)C15—C201.3938 (14)
N6—C111.3367 (13)C15—C161.3981 (14)
N6—C141.3399 (16)C16—C171.3838 (14)
N7—C111.3668 (14)C16—H160.95
N8—C181.3890 (12)C17—C181.4090 (15)
N8—H8A0.82 (3)C17—H170.95
N8—H8B0.84 (3)C18—C191.4047 (15)
N9—H9A0.79 (3)C19—C201.3898 (13)
N9—H9B0.84 (3)C19—H190.95
N9—H9C0.89 (3)C20—H200.95
N9—Cu1—N1093.37 (5)N1—C2—C3122.42 (10)
N9—Cu1—N7162.13 (5)N1—C2—H2118.8
N10—Cu1—N795.10 (4)C3—C2—H2118.8
N9—Cu1—N5101.43 (5)C2—C3—C4116.12 (10)
N10—Cu1—N5150.54 (4)C2—C3—H3121.9
N7—Cu1—N564.44 (4)C4—C3—H3121.9
N9—Cu1—N195.21 (4)N2—C4—C3123.15 (9)
N10—Cu1—N1114.80 (4)N2—C4—H4118.4
N7—Cu1—N195.47 (4)C3—C4—H4118.4
N5—Cu1—N189.28 (3)C6—C5—C10119.89 (11)
N9—Cu1—C11133.27 (5)C6—C5—S1121.40 (8)
N10—Cu1—C11125.46 (4)C10—C5—S1118.50 (11)
N7—Cu1—C1132.31 (4)C5—C6—C7120.04 (11)
N5—Cu1—C1132.24 (4)C5—C6—H6120.0
N1—Cu1—C1190.85 (3)C7—C6—H6120.0
O1—S1—O2113.84 (7)C6—C7—C8120.66 (12)
O1—S1—N3114.53 (6)C6—C7—H7119.7
O2—S1—N3105.60 (5)C8—C7—H7119.7
O1—S1—C5106.52 (6)N4—C8—C9120.66 (11)
O2—S1—C5106.13 (6)N4—C8—C7120.50 (12)
N3—S1—C5109.92 (6)C9—C8—C7118.77 (11)
O3—S2—O4117.02 (6)C10—C9—C8120.58 (11)
O3—S2—N7111.96 (5)C10—C9—H9119.7
O4—S2—N7104.68 (5)C8—C9—H9119.7
O3—S2—C15108.18 (5)C9—C10—C5120.02 (12)
O4—S2—C15107.48 (5)C9—C10—H10120.0
N7—S2—C15107.02 (5)C5—C10—H10120.0
C2—N1—C1117.24 (8)N6—C11—N5125.35 (10)
C2—N1—Cu1126.31 (7)N6—C11—N7126.46 (10)
C1—N1—Cu1115.96 (6)N5—C11—N7108.19 (9)
C4—N2—C1116.65 (9)N6—C11—Cu1175.88 (7)
C1—N3—S1121.80 (7)N5—C11—Cu155.61 (5)
C8—N4—H4A112.9 (17)N7—C11—Cu152.81 (5)
C8—N4—H4B111.7 (18)N5—C12—C13120.47 (12)
H4A—N4—H4B117 (2)N5—C12—H12119.8
C12—N5—C11118.22 (10)C13—C12—H12119.8
C12—N5—Cu1149.38 (9)C14—C13—C12116.91 (11)
C11—N5—Cu192.15 (6)C14—C13—H13121.5
C11—N6—C14115.09 (10)C12—C13—H13121.5
C11—N7—S2124.74 (8)N6—C14—C13123.94 (11)
C11—N7—Cu194.88 (7)N6—C14—H14118.0
S2—N7—Cu1136.63 (5)C13—C14—H14118.0
C18—N8—H8A111.3 (16)C20—C15—C16120.25 (8)
C18—N8—H8B113.7 (16)C20—C15—S2120.18 (7)
H8A—N8—H8B119 (2)C16—C15—S2119.58 (7)
Cu1—N9—H9A109 (2)C17—C16—C15120.06 (9)
Cu1—N9—H9B119.1 (18)C17—C16—H16120.0
H9A—N9—H9B105 (3)C15—C16—H16120.0
Cu1—N9—H9C112 (2)C16—C17—C18120.35 (9)
H9A—N9—H9C105 (3)C16—C17—H17119.8
H9B—N9—H9C106 (3)C18—C17—H17119.8
Cu1—N10—H10A119.6 (16)N8—C18—C19120.33 (9)
Cu1—N10—H10B106.9 (15)N8—C18—C17120.63 (9)
H10A—N10—H10B108.8 (19)C19—C18—C17119.01 (8)
Cu1—N10—H10C107.3 (16)C20—C19—C18120.49 (9)
H10A—N10—H10C106 (2)C20—C19—H19119.8
H10B—N10—H10C108 (2)C18—C19—H19119.8
N2—C1—N1124.36 (9)C19—C20—C15119.84 (9)
N2—C1—N3122.11 (9)C19—C20—H20120.1
N1—C1—N3113.53 (8)C15—C20—H20120.1
N9—Cu1—N1—C2114.39 (11)S1—C5—C6—C7174.22 (9)
N10—Cu1—N1—C2149.45 (10)C5—C6—C7—C81.61 (17)
N7—Cu1—N1—C251.26 (11)C6—C7—C8—N4174.29 (11)
N5—Cu1—N1—C212.98 (11)C6—C7—C8—C92.64 (17)
C11—Cu1—N1—C219.22 (11)N4—C8—C9—C10175.21 (11)
N9—Cu1—N1—C173.88 (9)C7—C8—C9—C101.72 (16)
N10—Cu1—N1—C122.28 (10)C8—C9—C10—C50.21 (17)
N7—Cu1—N1—C1120.47 (8)C6—C5—C10—C91.27 (16)
N5—Cu1—N1—C1175.29 (9)S1—C5—C10—C9173.47 (8)
C11—Cu1—N1—C1152.51 (8)C14—N6—C11—N51.40 (15)
O1—S1—N3—C131.47 (12)C14—N6—C11—N7178.23 (9)
O2—S1—N3—C1157.53 (10)C14—N6—C11—Cu1103.5 (12)
C5—S1—N3—C188.39 (11)C12—N5—C11—N60.83 (15)
N9—Cu1—N5—C1214.94 (15)Cu1—N5—C11—N6175.11 (9)
N10—Cu1—N5—C12133.62 (14)C12—N5—C11—N7178.86 (9)
N7—Cu1—N5—C12176.64 (15)Cu1—N5—C11—N75.20 (7)
N1—Cu1—N5—C1280.22 (15)C12—N5—C11—Cu1175.94 (10)
C11—Cu1—N5—C12172.96 (18)S2—N7—C11—N613.68 (15)
N9—Cu1—N5—C11172.10 (6)Cu1—N7—C11—N6174.93 (9)
N10—Cu1—N5—C1153.42 (10)S2—N7—C11—N5166.64 (7)
N7—Cu1—N5—C113.67 (5)Cu1—N7—C11—N55.39 (8)
N1—Cu1—N5—C1192.74 (6)S2—N7—C11—Cu1161.25 (10)
O3—S2—N7—C1147.39 (10)N9—Cu1—C11—N6115.5 (12)
O4—S2—N7—C11175.12 (8)N10—Cu1—C11—N6104.1 (12)
C15—S2—N7—C1170.99 (9)N7—Cu1—C11—N681.3 (12)
O3—S2—N7—Cu1160.41 (7)N5—Cu1—C11—N6104.9 (12)
O4—S2—N7—Cu132.67 (9)N1—Cu1—C11—N617.6 (12)
C15—S2—N7—Cu181.22 (8)N9—Cu1—C11—N510.67 (8)
N9—Cu1—N7—C1143.54 (16)N10—Cu1—C11—N5151.00 (6)
N10—Cu1—N7—C11161.53 (6)N7—Cu1—C11—N5173.79 (9)
N5—Cu1—N7—C113.67 (5)N1—Cu1—C11—N587.30 (6)
N1—Cu1—N7—C1182.90 (6)N9—Cu1—C11—N7163.12 (7)
N9—Cu1—N7—S2159.08 (11)N10—Cu1—C11—N722.79 (7)
N10—Cu1—N7—S241.09 (8)N5—Cu1—C11—N7173.79 (9)
N5—Cu1—N7—S2161.05 (9)N1—Cu1—C11—N798.91 (6)
N1—Cu1—N7—S274.48 (8)C11—N5—C12—C130.24 (15)
C11—Cu1—N7—S2157.38 (12)Cu1—N5—C12—C13172.25 (10)
C4—N2—C1—N11.95 (18)N5—C12—C13—C140.59 (17)
C4—N2—C1—N3178.58 (12)C11—N6—C14—C130.97 (16)
C2—N1—C1—N20.09 (18)C12—C13—C14—N60.04 (18)
Cu1—N1—C1—N2172.60 (9)O3—S2—C15—C2021.45 (12)
C2—N1—C1—N3179.60 (11)O4—S2—C15—C20148.66 (10)
Cu1—N1—C1—N37.89 (13)N7—S2—C15—C2099.36 (11)
S1—N3—C1—N228.67 (17)O3—S2—C15—C16158.33 (10)
S1—N3—C1—N1151.82 (9)O4—S2—C15—C1631.11 (11)
C1—N1—C2—C31.83 (19)N7—S2—C15—C1680.86 (10)
Cu1—N1—C2—C3169.80 (10)C20—C15—C16—C170.07 (18)
N1—C2—C3—C41.8 (2)S2—C15—C16—C17179.85 (9)
C1—N2—C4—C31.98 (19)C15—C16—C17—C180.46 (18)
C2—C3—C4—N20.2 (2)C16—C17—C18—N8178.95 (11)
O1—S1—C5—C6142.19 (9)C16—C17—C18—C190.85 (17)
O2—S1—C5—C696.17 (10)N8—C18—C19—C20178.82 (12)
N3—S1—C5—C617.57 (10)C17—C18—C19—C200.72 (19)
O1—S1—C5—C1043.16 (10)C18—C19—C20—C150.2 (2)
O2—S1—C5—C1078.48 (9)C16—C15—C20—C190.21 (19)
N3—S1—C5—C10167.77 (8)S2—C15—C20—C19179.98 (10)
C10—C5—C6—C70.36 (16)
(I_291K) Bis[4-amino-N-(pyrimidin-2-yl)benzenesulfonamido]diamminecopper(II) top
Crystal data top
[Cu(C10H9N4O2S)2(NH3)2]F(000) = 1228
Mr = 596.15Dx = 1.616 Mg m3
Orthorhombic, Pna21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2c -2nCell parameters from 2038 reflections
a = 13.7824 (11) Åθ = 2.6–18.7°
b = 12.5795 (10) ŵ = 1.11 mm1
c = 14.1313 (11) ÅT = 291 K
V = 2450.0 (3) Å3Prism, green
Z = 40.20 × 0.20 × 0.18 mm
Data collection top
Bruker D8
diffractometer with APEX CCD area-detector
4910 independent reflections
Radiation source: Incoatec microsource4143 reflections with I > 2σ(I)
Multilayer optics monochromatorRint = 0.069
ω scansθmax = 26.4°, θmin = 2.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1715
Tmin = 0.808, Tmax = 0.825k = 1515
21202 measured reflectionsl = 1716
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.041H-atom parameters constrained
wR(F2) = 0.092 w = 1/[σ2(Fo2) + (0.0269P)2 + 0.3577P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
4910 reflectionsΔρmax = 0.50 e Å3
336 parametersΔρmin = 0.28 e Å3
1 restraintAbsolute structure: Flack (1983), with 2302 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.009 (14)
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
Cu10.74175 (3)0.55727 (3)0.07404 (4)0.03452 (13)
S10.90252 (8)0.84389 (8)0.14936 (9)0.0394 (3)
S20.79898 (7)0.42673 (7)0.27642 (7)0.0309 (2)
O10.9782 (2)0.8226 (2)0.2186 (2)0.0484 (8)
O20.8118 (2)0.8804 (2)0.1907 (3)0.0568 (9)
O30.7668 (2)0.3298 (2)0.3202 (2)0.0411 (7)
O40.7714 (2)0.5255 (2)0.3210 (2)0.0415 (7)
N10.9024 (2)0.5770 (2)0.0393 (2)0.0325 (8)
N21.0373 (2)0.6952 (2)0.0515 (3)0.0388 (9)
N30.8753 (2)0.7467 (2)0.0856 (3)0.0389 (8)
N41.0154 (3)1.2187 (3)0.0788 (3)0.0552 (11)
H4A1.05451.26060.04350.083*
H4B1.03141.20130.13890.083*
N50.7458 (2)0.4025 (3)0.0167 (2)0.0309 (8)
N60.7831 (2)0.2569 (3)0.1183 (2)0.0361 (8)
N70.7611 (2)0.4379 (2)0.1682 (2)0.0297 (8)
N81.2286 (2)0.4198 (3)0.2620 (3)0.0402 (9)
H8A1.25430.48350.24210.060*
H8B1.26030.35670.24820.060*
N90.6923 (3)0.6367 (3)0.0367 (3)0.0520 (11)
H9A0.62890.64760.03010.078*
H9B0.70310.59920.08910.078*
H9C0.72270.69890.04080.078*
N100.6905 (2)0.6609 (3)0.1668 (3)0.0391 (9)
H10A0.62850.67440.15400.059*
H10B0.72460.72080.16330.059*
H10C0.69540.63400.22490.059*
C10.9413 (3)0.6732 (3)0.0591 (3)0.0318 (9)
C20.9639 (3)0.5012 (3)0.0120 (3)0.0403 (10)
H20.93860.43510.00420.048*
C31.0620 (3)0.5154 (3)0.0065 (3)0.0411 (10)
H31.10370.46030.00980.049*
C41.0952 (3)0.6148 (3)0.0264 (3)0.0399 (10)
H41.16150.62740.02230.048*
C50.9447 (3)0.9490 (3)0.0784 (4)0.0361 (9)
C60.9279 (3)0.9511 (3)0.0175 (3)0.0458 (11)
H60.89860.89350.04710.055*
C70.9550 (3)1.0400 (3)0.0700 (4)0.0465 (11)
H70.94481.04070.13510.056*
C80.9970 (3)1.1271 (3)0.0266 (3)0.0399 (10)
C91.0147 (3)1.1235 (3)0.0699 (4)0.0441 (10)
H91.04331.18140.09980.053*
C100.9902 (3)1.0347 (3)0.1219 (3)0.0421 (11)
H101.00421.03210.18620.051*
C110.7650 (3)0.3588 (3)0.1025 (3)0.0278 (9)
C120.7444 (3)0.3382 (4)0.0577 (3)0.0408 (10)
H120.73260.36600.11760.049*
C130.7604 (3)0.2308 (4)0.0473 (4)0.0464 (12)
H130.75840.18490.09880.056*
C140.7791 (3)0.1949 (3)0.0419 (3)0.0416 (11)
H140.78980.12250.05000.050*
C150.9263 (3)0.4236 (3)0.2708 (3)0.0290 (8)
C160.9776 (3)0.5185 (3)0.2639 (3)0.0339 (9)
H160.94430.58280.26220.041*
C171.0768 (3)0.5178 (3)0.2596 (3)0.0359 (9)
H171.11030.58160.25380.043*
C181.1283 (3)0.4216 (3)0.2639 (3)0.0337 (9)
C191.0754 (3)0.3273 (3)0.2718 (3)0.0394 (10)
H191.10810.26270.27410.047*
C200.9756 (3)0.3282 (3)0.2762 (3)0.0375 (9)
H200.94160.26480.28280.045*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0373 (3)0.0335 (2)0.0327 (3)0.00779 (19)0.0004 (3)0.0002 (3)
S10.0330 (6)0.0359 (5)0.0493 (7)0.0007 (4)0.0051 (5)0.0070 (5)
S20.0298 (5)0.0347 (5)0.0280 (5)0.0031 (4)0.0009 (4)0.0032 (4)
O10.052 (2)0.0492 (18)0.0438 (18)0.0025 (14)0.0047 (16)0.0036 (15)
O20.0416 (19)0.0480 (19)0.081 (3)0.0072 (15)0.0251 (17)0.0141 (17)
O30.0386 (17)0.0472 (18)0.0374 (17)0.0077 (13)0.0017 (14)0.0030 (15)
O40.0393 (18)0.0495 (17)0.0358 (17)0.0110 (13)0.0021 (14)0.0126 (14)
N10.0299 (18)0.0320 (17)0.0356 (19)0.0012 (13)0.0007 (14)0.0024 (14)
N20.0267 (18)0.0368 (17)0.053 (3)0.0023 (14)0.0057 (16)0.0025 (16)
N30.0281 (17)0.0334 (16)0.055 (2)0.0008 (13)0.0018 (18)0.0074 (18)
N40.058 (3)0.057 (2)0.051 (2)0.010 (2)0.003 (2)0.002 (2)
N50.0302 (19)0.0342 (19)0.028 (2)0.0003 (14)0.0016 (14)0.0041 (15)
N60.039 (2)0.0323 (17)0.037 (2)0.0028 (15)0.0035 (16)0.0050 (15)
N70.0310 (19)0.0287 (17)0.0295 (19)0.0027 (13)0.0063 (15)0.0064 (14)
N80.0307 (19)0.0429 (19)0.047 (2)0.0007 (15)0.0038 (17)0.0022 (17)
N90.065 (3)0.050 (2)0.041 (2)0.023 (2)0.004 (2)0.0035 (19)
N100.033 (2)0.0356 (18)0.048 (2)0.0054 (15)0.0008 (18)0.0013 (17)
C10.029 (2)0.0353 (19)0.031 (2)0.0023 (15)0.0017 (18)0.0004 (17)
C20.041 (3)0.035 (2)0.045 (3)0.0055 (19)0.001 (2)0.0101 (19)
C30.037 (2)0.041 (2)0.046 (3)0.0016 (19)0.011 (2)0.006 (2)
C40.028 (2)0.050 (3)0.041 (2)0.0050 (19)0.0056 (19)0.002 (2)
C50.029 (2)0.0332 (18)0.047 (2)0.0015 (16)0.001 (2)0.007 (2)
C60.047 (3)0.042 (2)0.048 (3)0.004 (2)0.008 (2)0.010 (2)
C70.046 (3)0.053 (3)0.041 (3)0.003 (2)0.004 (2)0.008 (2)
C80.035 (2)0.041 (2)0.044 (3)0.0036 (19)0.003 (2)0.001 (2)
C90.044 (2)0.038 (2)0.051 (3)0.0076 (17)0.000 (3)0.008 (2)
C100.037 (3)0.050 (3)0.040 (3)0.0016 (19)0.009 (2)0.005 (2)
C110.0196 (19)0.0317 (19)0.032 (2)0.0009 (15)0.0023 (16)0.0045 (15)
C120.033 (2)0.053 (3)0.036 (3)0.0059 (19)0.0018 (19)0.007 (2)
C130.050 (3)0.042 (3)0.047 (3)0.000 (2)0.003 (2)0.021 (2)
C140.040 (3)0.033 (2)0.052 (3)0.0001 (18)0.002 (2)0.011 (2)
C150.030 (2)0.0322 (18)0.025 (2)0.0027 (15)0.0016 (18)0.0005 (16)
C160.040 (2)0.0295 (19)0.032 (2)0.0052 (16)0.0041 (19)0.0027 (18)
C170.039 (2)0.035 (2)0.034 (2)0.0058 (17)0.0011 (19)0.0017 (18)
C180.034 (2)0.042 (2)0.026 (2)0.0007 (18)0.0014 (19)0.0016 (18)
C190.036 (2)0.034 (2)0.048 (3)0.0074 (17)0.004 (2)0.001 (2)
C200.033 (2)0.033 (2)0.046 (3)0.0018 (16)0.001 (2)0.000 (2)
Geometric parameters (Å, º) top
Cu1—N91.978 (4)N10—H10A0.89
Cu1—N101.979 (3)N10—H10B0.89
Cu1—N72.024 (3)N10—H10C0.89
Cu1—N52.110 (4)C2—C31.366 (6)
Cu1—N12.281 (3)C2—H20.93
Cu1—C112.549 (4)C3—C41.360 (6)
S1—O21.454 (3)C3—H30.93
S1—O11.456 (3)C4—H40.93
S1—N31.565 (3)C5—C61.374 (7)
S1—C51.759 (5)C5—C101.390 (6)
S2—O31.438 (3)C6—C71.393 (6)
S2—O41.443 (3)C6—H60.93
S2—N71.622 (4)C7—C81.384 (6)
S2—C151.756 (4)C7—H70.93
N1—C21.333 (5)C8—C91.385 (7)
N1—C11.353 (4)C9—C101.379 (6)
N2—C41.336 (5)C9—H90.93
N2—C11.356 (5)C10—H100.93
N3—C11.349 (5)C12—C131.376 (6)
N4—C81.391 (5)C12—H120.93
N4—H4A0.90C13—C141.364 (7)
N4—H4B0.90C13—H130.93
N5—C121.327 (5)C14—H140.93
N5—C111.357 (5)C15—C201.383 (5)
N6—C111.326 (5)C15—C161.391 (5)
N6—C141.332 (5)C16—C171.368 (6)
N7—C111.361 (5)C16—H160.93
N8—C181.382 (5)C17—C181.405 (5)
N8—H8A0.92C17—H170.93
N8—H8B0.93C18—C191.397 (5)
N9—H9A0.89C19—C201.376 (5)
N9—H9B0.89C19—H190.93
N9—H9C0.89C20—H200.93
N9—Cu1—N1093.94 (14)N1—C2—C3123.5 (4)
N9—Cu1—N7160.09 (16)N1—C2—H2118.3
N10—Cu1—N795.76 (14)C3—C2—H2118.3
N9—Cu1—N599.85 (15)C4—C3—C2116.2 (4)
N10—Cu1—N5150.68 (14)C4—C3—H3121.9
N7—Cu1—N564.16 (14)C2—C3—H3121.9
N9—Cu1—N196.28 (15)N2—C4—C3123.4 (4)
N10—Cu1—N1114.65 (13)N2—C4—H4118.3
N7—Cu1—N195.40 (12)C3—C4—H4118.3
N5—Cu1—N189.53 (11)C6—C5—C10119.8 (4)
N9—Cu1—C11131.50 (15)C6—C5—S1121.4 (3)
N10—Cu1—C11125.83 (13)C10—C5—S1118.7 (4)
N7—Cu1—C1132.10 (12)C5—C6—C7119.7 (4)
N5—Cu1—C1132.15 (13)C5—C6—H6120.1
N1—Cu1—C1191.07 (11)C7—C6—H6120.1
O2—S1—O1113.8 (2)C8—C7—C6120.8 (4)
O2—S1—N3105.80 (18)C8—C7—H7119.6
O1—S1—N3114.53 (18)C6—C7—H7119.6
O2—S1—C5106.03 (19)C7—C8—C9118.9 (4)
O1—S1—C5106.54 (19)C7—C8—N4119.8 (4)
N3—S1—C5109.8 (2)C9—C8—N4121.2 (4)
O3—S2—O4117.44 (18)C10—C9—C8120.5 (4)
O3—S2—N7112.33 (17)C10—C9—H9119.7
O4—S2—N7104.61 (17)C8—C9—H9119.7
O3—S2—C15108.01 (17)C9—C10—C5120.2 (5)
O4—S2—C15107.55 (17)C9—C10—H10119.9
N7—S2—C15106.28 (18)C5—C10—H10119.9
C2—N1—C1116.6 (3)N6—C11—N5125.4 (3)
C2—N1—Cu1127.0 (3)N6—C11—N7126.8 (4)
C1—N1—Cu1115.9 (2)N5—C11—N7107.8 (3)
C4—N2—C1116.7 (3)N6—C11—Cu1176.3 (3)
C1—N3—S1122.2 (3)N5—C11—Cu155.81 (19)
C8—N4—H4A107.4N7—C11—Cu152.2 (2)
C8—N4—H4B110.0N5—C12—C13120.8 (4)
H4A—N4—H4B120.9N5—C12—H12119.6
C12—N5—C11117.7 (3)C13—C12—H12119.6
C12—N5—Cu1150.1 (3)C14—C13—C12117.0 (4)
C11—N5—Cu192.0 (2)C14—C13—H13121.5
C11—N6—C14114.9 (3)C12—C13—H13121.5
C11—N7—S2124.6 (3)N6—C14—C13124.3 (4)
C11—N7—Cu195.7 (2)N6—C14—H14117.9
S2—N7—Cu1136.56 (18)C13—C14—H14117.9
C18—N8—H8A112.1C20—C15—C16119.9 (3)
C18—N8—H8B119.3C20—C15—S2120.5 (3)
H8A—N8—H8B120.1C16—C15—S2119.5 (3)
Cu1—N9—H9A109.5C17—C16—C15120.4 (3)
Cu1—N9—H9B109.5C17—C16—H16119.8
H9A—N9—H9B109.5C15—C16—H16119.8
Cu1—N9—H9C109.5C16—C17—C18120.6 (4)
H9A—N9—H9C109.5C16—C17—H17119.7
H9B—N9—H9C109.5C18—C17—H17119.7
Cu1—N10—H10A109.5N8—C18—C19120.7 (4)
Cu1—N10—H10B109.5N8—C18—C17121.3 (4)
H10A—N10—H10B109.5C19—C18—C17118.1 (4)
Cu1—N10—H10C109.5C20—C19—C18121.3 (3)
H10A—N10—H10C109.5C20—C19—H19119.4
H10B—N10—H10C109.5C18—C19—H19119.4
N3—C1—N1113.7 (3)C19—C20—C15119.7 (3)
N3—C1—N2122.7 (3)C19—C20—H20120.1
N1—C1—N2123.5 (3)C15—C20—H20120.1
N9—Cu1—N1—C2111.1 (4)S1—C5—C6—C7174.4 (3)
N10—Cu1—N1—C2151.7 (3)C5—C6—C7—C81.3 (7)
N7—Cu1—N1—C252.8 (4)C6—C7—C8—C92.1 (7)
N5—Cu1—N1—C211.2 (3)C6—C7—C8—N4174.2 (4)
C11—Cu1—N1—C220.9 (4)C7—C8—C9—C100.4 (6)
N9—Cu1—N1—C177.1 (3)N4—C8—C9—C10175.7 (4)
N10—Cu1—N1—C120.2 (3)C8—C9—C10—C52.0 (7)
N7—Cu1—N1—C1119.1 (3)C6—C5—C10—C92.8 (6)
N5—Cu1—N1—C1177.0 (3)S1—C5—C10—C9172.9 (3)
C11—Cu1—N1—C1150.9 (3)C14—N6—C11—N51.7 (6)
O2—S1—N3—C1159.4 (3)C14—N6—C11—N7177.6 (4)
O1—S1—N3—C133.2 (4)C14—N6—C11—Cu1109 (4)
C5—S1—N3—C186.6 (4)C12—N5—C11—N60.5 (6)
N9—Cu1—N5—C1215.9 (6)Cu1—N5—C11—N6175.7 (3)
N10—Cu1—N5—C12132.7 (5)C12—N5—C11—N7178.9 (3)
N7—Cu1—N5—C12176.6 (6)Cu1—N5—C11—N74.9 (3)
N1—Cu1—N5—C1280.4 (6)C12—N5—C11—Cu1176.2 (4)
C11—Cu1—N5—C12173.2 (7)S2—N7—C11—N612.8 (6)
N9—Cu1—N5—C11171.0 (2)Cu1—N7—C11—N6175.5 (3)
N10—Cu1—N5—C1154.1 (4)S2—N7—C11—N5167.8 (3)
N7—Cu1—N5—C113.5 (2)Cu1—N7—C11—N55.1 (3)
N1—Cu1—N5—C1192.7 (2)S2—N7—C11—Cu1162.7 (4)
O3—S2—N7—C1146.0 (4)N9—Cu1—C11—N6122 (4)
O4—S2—N7—C11174.4 (3)N10—Cu1—C11—N699 (4)
C15—S2—N7—C1171.9 (3)N7—Cu1—C11—N676 (4)
O3—S2—N7—Cu1159.5 (2)N5—Cu1—C11—N6110 (5)
O4—S2—N7—Cu131.1 (3)N1—Cu1—C11—N622 (4)
C15—S2—N7—Cu182.6 (3)N9—Cu1—C11—N511.9 (3)
N9—Cu1—N7—C1142.3 (5)N10—Cu1—C11—N5150.7 (2)
N10—Cu1—N7—C11161.1 (2)N7—Cu1—C11—N5174.1 (3)
N5—Cu1—N7—C113.5 (2)N1—Cu1—C11—N587.4 (2)
N1—Cu1—N7—C1183.4 (2)N9—Cu1—C11—N7162.2 (2)
N9—Cu1—N7—S2158.5 (3)N10—Cu1—C11—N723.4 (3)
N10—Cu1—N7—S239.8 (3)N5—Cu1—C11—N7174.1 (3)
N5—Cu1—N7—S2162.6 (3)N1—Cu1—C11—N798.5 (2)
N1—Cu1—N7—S275.7 (3)C11—N5—C12—C131.0 (6)
C11—Cu1—N7—S2159.1 (4)Cu1—N5—C12—C13173.3 (4)
S1—N3—C1—N1154.4 (3)N5—C12—C13—C141.2 (6)
S1—N3—C1—N226.8 (6)C11—N6—C14—C131.5 (6)
C2—N1—C1—N3179.5 (4)C12—C13—C14—N60.2 (7)
Cu1—N1—C1—N37.8 (5)O3—S2—C15—C2020.8 (4)
C2—N1—C1—N20.7 (6)O4—S2—C15—C20148.4 (4)
Cu1—N1—C1—N2173.4 (3)N7—S2—C15—C20100.0 (4)
C4—N2—C1—N3178.7 (4)O3—S2—C15—C16157.1 (3)
C4—N2—C1—N12.6 (6)O4—S2—C15—C1629.4 (4)
C1—N1—C2—C32.3 (6)N7—S2—C15—C1682.2 (4)
Cu1—N1—C2—C3169.5 (3)C20—C15—C16—C172.0 (7)
N1—C2—C3—C43.1 (7)S2—C15—C16—C17179.9 (3)
C1—N2—C4—C31.7 (7)C15—C16—C17—C181.3 (6)
C2—C3—C4—N21.0 (7)C16—C17—C18—N8178.4 (4)
O2—S1—C5—C697.1 (4)C16—C17—C18—C190.6 (6)
O1—S1—C5—C6141.3 (3)N8—C18—C19—C20178.3 (4)
N3—S1—C5—C616.8 (4)C17—C18—C19—C200.7 (7)
O2—S1—C5—C1078.6 (3)C18—C19—C20—C151.4 (7)
O1—S1—C5—C1043.0 (4)C16—C15—C20—C192.1 (7)
N3—S1—C5—C10167.6 (3)S2—C15—C20—C19179.9 (3)
C10—C5—C6—C71.2 (6)
Coordination and hydrogen bonds (Å) of (I) at 100 and 291 K top
Coordination bonds (Å)100 K291 K
Cu1—N12.2759 (8)2.281 (4)
Cu1—N52.1039 (10)2.110 (5)
Cu1—N72.0370 (10)2.024 (5)
Cu1—N91.9772 (12)1.978 (5)
Cu1—N101.9952 (10)1.979 (5)
Hydrogen bonds
D—H···AD···A at 100 KD···A at 291 K
N4—H4B···O1i2.9158 (18)2.911 (7)
N8—H8A···O2ii2.9267 (14)2.941 (6)
N8—H8B···O3iii3.2982 (14)3.288 (6)
N8—H8B···N6iii3.0658 (15)3.103 (7)
N9—H9A···N2iv3.2016 (16)3.254 (7)
N9—H9B···N8v3.0944 (17)3.128 (8)
N9—H9C···O3vi3.1354 (16)3.211 (7)
N10—H10A···O1iv2.9911 (14)3.023 (6)
N10—H10A···N2iv3.2063 (14)3.223 (7)
N10—H10B···O23.2062 (14)3.246 (6)
N10—H10B···N33.0121 (14)2.995 (6)
N10—H10C···O42.9801 (14)2.982 (7)
Symmetry codes: (i) -x+2, -y+2, z-1/2; (ii) x+1/2, -y+3/2, z; (iii) x+1/2, -y+1/2, z; (iv) x-1/2, -y+3/2, z; (v) -x+2, -y+2, z-1/2; (vi) -x+3/2, y+1/2, z-1/2.
Comparison of lattice parameters for [Cu(sulfa)2(L1)(L2)] top
Published asCu(sulfa)2(NH3)2Cu(sulfa)2(NH3)(OH2)Cu(sulfa)2(NH3)2
ReferenceBrown et al. (1987)Tommasino et al. (2011)This work, T = 291 K
Space groupPn21aPna21Pna21
a (Å)13.915 (5)13.735 (2)13.7824 (11)
b (Å)14.356 (5)12.588 (2)12.5795 (10)
c (Å)12.659 (5)14.139 (2)14.1313 (11)
V3)2528.812444.6 (4)2450.0 (3)
 

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