Download citation
Download citation
link to html
In the title compound, [Cu2(C8H3O7S)(C12H8N2)3(H2O)2]ClO4·3H2O, the 5-sulfonatoisophthalate trianion functions as a bridge between two Cu atoms to form an asymmetric dinuclear cation. One Cu atom is surrounded by four O atoms, two from a 5-sulfonatoisophthalate trianion and two from water ligands, and by two N atoms from a 1,10-phenanthroline ligand. The second Cu atom is bound to two O atoms from a 5-sulfonatoisophthalate trianion and four N atoms from two 1,10-phenanthroline ligands. Both copper centers have a distorted octa­hedral geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805021641/rn6053sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805021641/rn6053Isup2.hkl
Contains datablock I

CCDC reference: 282578

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.065
  • wR factor = 0.158
  • Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S1
Alert level C PLAT213_ALERT_2_C Atom O7 has ADP max/min Ratio ............. 3.30 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT395_ALERT_2_C Deviating X-O-Y Angle from 120 Deg for O15 149.80 Deg.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Bruker, 2002); software used to prepare material for publication: SHELXL97.

Diaqua-κ2O-tris(1,10-phenanthroline)-1κ2N,N';2κ4N,N'- µ-5-sulfonatoisophthalato-1:2κ4O1,O1':O3,O3'-dicopper(II) perchlorate trihydrate top
Crystal data top
[Cu2(C8H3O7S)(C12H8N2)3(H2O)2]ClO4·3H2OZ = 2
Mr = 1100.39F(000) = 1124
Triclinic, P1Dx = 1.621 Mg m3
Hall symbol: -P1Mo Kα radiation, λ = 0.71073 Å
a = 11.7224 (9) ÅCell parameters from 7887 reflections
b = 15.1064 (12) Åθ = 1.6–25.1°
c = 15.2183 (11) ŵ = 1.13 mm1
α = 117.583 (1)°T = 298 K
β = 95.397 (2)°Block, blue
γ = 103.732 (1)°0.22 × 0.21 × 0.14 mm
V = 2254.3 (3) Å3
Data collection top
Bruker APEX area-detector
diffractometer
7887 independent reflections
Radiation source: fine-focus sealed tube6173 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.027
φ and ω scansθmax = 25.1°, θmin = 1.6°
Absorption correction: numerical
(SADABS; Bruker, 2002)
h = 1312
Tmin = 0.78, Tmax = 0.85k = 1718
11966 measured reflectionsl = 1817
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)] = 0.065Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.158H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0735P)2 + 2.2465P]
where P = (Fo2 + 2Fc2)/3
7887 reflections(Δ/σ)max = 0.021
651 parametersΔρmax = 0.67 e Å3
6 restraintsΔρmin = 0.48 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
Cu10.22161 (5)0.00546 (5)0.73381 (4)0.03129 (18)
Cu20.01999 (5)0.42493 (4)1.21359 (4)0.03385 (18)
S10.43083 (11)0.14274 (10)0.81264 (10)0.0391 (3)
Cl10.44046 (18)0.34622 (15)0.73001 (14)0.0725 (5)
N10.2928 (4)0.0511 (3)0.6114 (3)0.0372 (10)
N20.1538 (4)0.0716 (3)0.6614 (3)0.0358 (10)
N30.1743 (4)0.4280 (3)1.1479 (3)0.0361 (10)
N40.0517 (4)0.5480 (3)1.1758 (3)0.0384 (10)
N50.0198 (4)0.5265 (3)1.3619 (3)0.0355 (10)
N60.1413 (4)0.4371 (3)1.2800 (3)0.0368 (10)
O10.1223 (3)0.0429 (3)0.8329 (2)0.0365 (8)
O20.0018 (3)0.1119 (3)0.7146 (3)0.0434 (9)
O30.0373 (3)0.2849 (2)1.0992 (2)0.0346 (8)
O40.1588 (3)0.2154 (2)1.1700 (2)0.0369 (8)
O50.4995 (4)0.0714 (4)0.8403 (5)0.0930 (18)
O60.4530 (4)0.2084 (4)0.8547 (4)0.0861 (17)
O70.4411 (4)0.1977 (5)0.7061 (3)0.108 (2)
O80.2811 (3)0.0741 (3)0.7884 (3)0.0511 (10)
H8B0.35510.05130.80600.077*
H8A0.22400.11200.79530.077*
O90.3781 (3)0.1611 (3)0.8353 (3)0.0593 (11)
H9B0.36370.19310.89120.089*
H9A0.37650.20210.81440.089*
O100.5426 (6)0.4170 (7)0.7969 (7)0.175 (4)
O110.3633 (8)0.3173 (6)0.7833 (6)0.154 (3)
O120.4492 (11)0.2686 (10)0.6520 (8)0.287 (7)
O130.3794 (8)0.4010 (8)0.6963 (6)0.176 (4)
O140.2878 (4)0.2179 (4)0.0104 (4)0.0636 (12)
O150.6521 (6)0.6865 (6)0.5365 (5)0.104 (2)
O160.5996 (6)0.1166 (5)0.8140 (7)0.131 (3)
C10.0215 (4)0.0312 (4)0.7969 (4)0.0308 (11)
C20.0729 (4)0.0110 (3)0.8575 (3)0.0271 (10)
C30.0476 (4)0.0819 (3)0.9498 (3)0.0279 (10)
H30.02970.13050.97580.034*
C40.1358 (4)0.1032 (3)1.0039 (3)0.0269 (10)
C50.2521 (4)0.0320 (4)0.9640 (3)0.0302 (11)
H50.31190.04500.99970.036*
C60.2780 (4)0.0591 (4)0.8696 (3)0.0312 (11)
C70.1893 (4)0.0815 (4)0.8176 (4)0.0299 (11)
H70.20760.14380.75570.036*
C80.1086 (4)0.2084 (3)1.0997 (3)0.0286 (10)
C90.3615 (5)0.1119 (5)0.5887 (5)0.0504 (15)
H90.38380.13340.63410.060*
C100.4022 (6)0.1454 (5)0.4991 (5)0.0614 (17)
H100.44900.19010.48460.074*
C110.3736 (6)0.1130 (5)0.4329 (5)0.0638 (18)
H110.40170.13410.37360.077*
C120.3008 (5)0.0469 (5)0.4548 (4)0.0515 (15)
C130.2670 (6)0.0058 (6)0.3920 (5)0.0672 (19)
H130.29310.02330.33200.081*
C140.1984 (6)0.0577 (6)0.4184 (5)0.0656 (19)
H140.17790.08340.37620.079*
C150.1556 (5)0.0871 (5)0.5103 (4)0.0489 (15)
C160.0821 (6)0.1518 (5)0.5426 (5)0.0591 (17)
H160.05580.17780.50250.071*
C170.0498 (6)0.1764 (5)0.6321 (5)0.0597 (17)
H170.00320.22090.65490.072*
C180.0873 (5)0.1341 (4)0.6898 (4)0.0485 (14)
H180.06410.15100.75100.058*
C190.2625 (4)0.0174 (4)0.5456 (4)0.0390 (12)
C200.1881 (4)0.0484 (4)0.5723 (4)0.0375 (12)
C210.2852 (5)0.3666 (4)1.1303 (4)0.0472 (14)
H210.29580.31991.15490.057*
C220.3861 (5)0.3686 (5)1.0770 (5)0.0545 (16)
H220.46230.32351.06590.065*
C230.3734 (5)0.4368 (5)1.0411 (5)0.0536 (15)
H230.44070.43811.00470.064*
C240.2583 (5)0.5052 (4)1.0592 (4)0.0411 (13)
C250.2373 (6)0.5802 (5)1.0264 (4)0.0522 (15)
H250.30220.58580.99140.063*
C260.1253 (6)0.6433 (5)1.0450 (4)0.0541 (16)
H260.11440.69301.02420.065*
C270.0224 (5)0.6361 (4)1.0960 (4)0.0407 (13)
C280.0958 (6)0.6961 (4)1.1142 (4)0.0525 (15)
H280.11170.74541.09290.063*
C290.1892 (6)0.6835 (5)1.1632 (5)0.0578 (17)
H290.26840.72521.17740.069*
C300.1629 (5)0.6067 (4)1.1913 (4)0.0504 (14)
H300.22660.59631.22230.060*
C310.1605 (5)0.4971 (4)1.1121 (4)0.0342 (11)
C320.0400 (5)0.5625 (4)1.1297 (3)0.0338 (11)
C330.1026 (5)0.5687 (4)1.4028 (4)0.0420 (13)
H330.17690.55041.36050.050*
C340.0816 (6)0.6395 (4)1.5071 (4)0.0482 (15)
H340.14190.66651.53320.058*
C350.0258 (6)0.6688 (4)1.5696 (4)0.0508 (15)
H350.03980.71681.63880.061*
C360.1165 (5)0.6275 (4)1.5313 (4)0.0390 (12)
C370.2344 (6)0.6522 (4)1.5888 (4)0.0504 (15)
H370.25440.69961.65860.061*
C380.3168 (5)0.6109 (4)1.5474 (4)0.0510 (15)
H380.39230.63021.58850.061*
C390.2918 (5)0.5368 (4)1.4403 (4)0.0428 (13)
C400.3726 (5)0.4896 (5)1.3910 (5)0.0506 (15)
H400.45060.50701.42700.061*
C410.3365 (5)0.4172 (5)1.2890 (5)0.0542 (15)
H410.38980.38481.25530.065*
C420.2202 (5)0.3924 (4)1.2361 (4)0.0435 (13)
H420.19660.34231.16700.052*
C430.0882 (5)0.5559 (4)1.4254 (4)0.0342 (11)
C440.1755 (4)0.5091 (4)1.3813 (4)0.0340 (11)
H14A0.329 (5)0.203 (5)0.047 (4)0.051*
H14B0.230 (4)0.168 (4)0.024 (4)0.051*
H15A0.630 (5)0.721 (4)0.594 (4)0.051*
H15B0.636 (6)0.652 (5)0.478 (3)0.051*
H16A0.565 (5)0.050 (4)0.801 (4)0.051*
H16B0.530 (4)0.136 (4)0.831 (4)0.051*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0313 (3)0.0385 (3)0.0305 (3)0.0141 (3)0.0110 (3)0.0204 (3)
Cu20.0342 (4)0.0267 (3)0.0306 (4)0.0074 (3)0.0002 (3)0.0090 (3)
S10.0258 (7)0.0369 (7)0.0417 (8)0.0014 (5)0.0027 (6)0.0156 (6)
Cl10.0748 (12)0.0703 (11)0.0568 (11)0.0059 (10)0.0218 (9)0.0267 (9)
N10.040 (2)0.038 (2)0.036 (2)0.018 (2)0.015 (2)0.018 (2)
N20.036 (2)0.037 (2)0.036 (2)0.0117 (19)0.0041 (19)0.020 (2)
N30.038 (2)0.032 (2)0.039 (2)0.0079 (19)0.0059 (19)0.020 (2)
N40.038 (3)0.032 (2)0.040 (3)0.004 (2)0.007 (2)0.017 (2)
N50.044 (3)0.027 (2)0.034 (2)0.0115 (19)0.009 (2)0.0142 (19)
N60.037 (2)0.034 (2)0.033 (2)0.0135 (19)0.0043 (19)0.011 (2)
O10.0305 (19)0.0407 (19)0.0316 (19)0.0086 (16)0.0129 (15)0.0132 (16)
O20.041 (2)0.0349 (19)0.037 (2)0.0141 (16)0.0125 (17)0.0034 (17)
O30.0374 (19)0.0266 (17)0.0279 (18)0.0027 (15)0.0081 (15)0.0079 (15)
O40.046 (2)0.0331 (18)0.0299 (19)0.0098 (16)0.0160 (16)0.0144 (16)
O50.035 (2)0.058 (3)0.158 (5)0.014 (2)0.008 (3)0.038 (3)
O60.047 (3)0.091 (3)0.131 (4)0.014 (2)0.014 (3)0.087 (4)
O70.047 (3)0.136 (5)0.042 (3)0.024 (3)0.010 (2)0.004 (3)
O80.0295 (19)0.078 (3)0.076 (3)0.016 (2)0.016 (2)0.062 (3)
O90.053 (3)0.059 (3)0.053 (3)0.000 (2)0.002 (2)0.028 (2)
O100.096 (5)0.198 (8)0.197 (9)0.019 (5)0.043 (5)0.117 (7)
O110.194 (8)0.130 (6)0.204 (8)0.070 (6)0.125 (7)0.112 (6)
O120.291 (14)0.295 (13)0.182 (9)0.195 (12)0.109 (10)0.010 (10)
O130.193 (8)0.248 (10)0.153 (7)0.100 (8)0.033 (6)0.139 (8)
O140.063 (3)0.060 (3)0.053 (3)0.007 (2)0.009 (2)0.027 (2)
O150.107 (5)0.121 (6)0.072 (4)0.040 (4)0.020 (4)0.039 (4)
O160.108 (5)0.105 (5)0.243 (8)0.054 (4)0.101 (5)0.115 (6)
C10.029 (3)0.038 (3)0.030 (3)0.013 (2)0.008 (2)0.019 (2)
C20.027 (2)0.030 (2)0.026 (2)0.010 (2)0.005 (2)0.015 (2)
C30.025 (2)0.025 (2)0.029 (3)0.0036 (19)0.001 (2)0.013 (2)
C40.029 (3)0.026 (2)0.028 (3)0.010 (2)0.005 (2)0.015 (2)
C50.028 (3)0.034 (3)0.029 (3)0.009 (2)0.007 (2)0.017 (2)
C60.031 (3)0.029 (2)0.028 (3)0.005 (2)0.001 (2)0.014 (2)
C70.027 (3)0.026 (2)0.028 (3)0.005 (2)0.004 (2)0.009 (2)
C80.029 (3)0.025 (2)0.026 (3)0.007 (2)0.003 (2)0.010 (2)
C90.050 (4)0.060 (4)0.057 (4)0.029 (3)0.025 (3)0.035 (3)
C100.065 (4)0.064 (4)0.061 (4)0.035 (3)0.031 (3)0.026 (4)
C110.055 (4)0.080 (5)0.047 (4)0.018 (4)0.028 (3)0.023 (4)
C120.045 (3)0.068 (4)0.033 (3)0.006 (3)0.011 (3)0.023 (3)
C130.060 (4)0.099 (6)0.049 (4)0.011 (4)0.013 (3)0.049 (4)
C140.065 (4)0.087 (5)0.052 (4)0.002 (4)0.003 (3)0.053 (4)
C150.043 (3)0.053 (3)0.048 (4)0.000 (3)0.007 (3)0.034 (3)
C160.056 (4)0.051 (4)0.073 (5)0.005 (3)0.009 (3)0.043 (4)
C170.062 (4)0.040 (3)0.077 (5)0.021 (3)0.003 (4)0.029 (3)
C180.051 (3)0.041 (3)0.053 (4)0.021 (3)0.008 (3)0.021 (3)
C190.036 (3)0.042 (3)0.039 (3)0.005 (2)0.005 (2)0.025 (3)
C200.032 (3)0.041 (3)0.034 (3)0.003 (2)0.001 (2)0.020 (2)
C210.039 (3)0.041 (3)0.058 (4)0.004 (3)0.003 (3)0.027 (3)
C220.034 (3)0.054 (4)0.074 (4)0.008 (3)0.006 (3)0.034 (3)
C230.042 (3)0.067 (4)0.057 (4)0.025 (3)0.005 (3)0.033 (3)
C240.046 (3)0.043 (3)0.037 (3)0.022 (3)0.010 (3)0.018 (3)
C250.063 (4)0.063 (4)0.045 (4)0.033 (3)0.013 (3)0.033 (3)
C260.085 (5)0.053 (4)0.049 (4)0.035 (4)0.026 (3)0.037 (3)
C270.057 (4)0.030 (3)0.033 (3)0.011 (3)0.017 (3)0.015 (2)
C280.075 (4)0.043 (3)0.045 (4)0.016 (3)0.025 (3)0.027 (3)
C290.058 (4)0.049 (4)0.052 (4)0.001 (3)0.015 (3)0.023 (3)
C300.046 (3)0.049 (3)0.050 (4)0.008 (3)0.009 (3)0.024 (3)
C310.043 (3)0.033 (3)0.029 (3)0.019 (2)0.014 (2)0.013 (2)
C320.046 (3)0.027 (2)0.023 (3)0.010 (2)0.010 (2)0.009 (2)
C330.048 (3)0.034 (3)0.050 (3)0.017 (3)0.014 (3)0.024 (3)
C340.068 (4)0.033 (3)0.053 (4)0.027 (3)0.031 (3)0.022 (3)
C350.081 (5)0.030 (3)0.037 (3)0.019 (3)0.017 (3)0.012 (3)
C360.059 (4)0.027 (3)0.029 (3)0.011 (2)0.007 (3)0.014 (2)
C370.066 (4)0.033 (3)0.030 (3)0.001 (3)0.007 (3)0.009 (2)
C380.049 (4)0.045 (3)0.039 (3)0.001 (3)0.007 (3)0.015 (3)
C390.041 (3)0.038 (3)0.040 (3)0.002 (2)0.002 (2)0.018 (3)
C400.034 (3)0.058 (4)0.057 (4)0.012 (3)0.002 (3)0.030 (3)
C410.048 (4)0.056 (4)0.062 (4)0.026 (3)0.016 (3)0.027 (3)
C420.046 (3)0.044 (3)0.035 (3)0.019 (3)0.008 (3)0.013 (3)
C430.047 (3)0.024 (2)0.027 (3)0.008 (2)0.005 (2)0.011 (2)
C440.041 (3)0.025 (2)0.028 (3)0.004 (2)0.003 (2)0.011 (2)
Geometric parameters (Å, º) top
Cu1—O11.950 (3)C10—H100.9300
Cu1—O81.958 (3)C11—C121.408 (9)
Cu1—N12.013 (4)C11—H110.9300
Cu1—N22.019 (4)C12—C191.397 (7)
Cu1—O92.309 (4)C12—C131.432 (9)
Cu2—O31.966 (3)C13—C141.342 (10)
Cu2—N61.984 (4)C13—H130.9300
Cu2—N32.004 (4)C14—C151.437 (9)
Cu2—N52.059 (4)C14—H140.9300
Cu2—N42.198 (4)C15—C201.388 (7)
S1—O61.398 (4)C15—C161.405 (9)
S1—O71.415 (5)C16—C171.354 (9)
S1—O51.429 (5)C16—H160.9300
S1—C61.782 (5)C17—C181.398 (8)
Cl1—O121.259 (8)C17—H170.9300
Cl1—O101.330 (7)C18—H180.9300
Cl1—O111.394 (6)C19—C201.420 (7)
Cl1—O131.437 (8)C21—C221.385 (8)
N1—C91.313 (6)C21—H210.9300
N1—C191.371 (6)C22—C231.358 (8)
N2—C181.312 (6)C22—H220.9300
N2—C201.361 (6)C23—C241.403 (8)
N3—C211.324 (6)C23—H230.9300
N3—C311.369 (6)C24—C311.401 (7)
N4—C301.320 (7)C24—C251.417 (8)
N4—C321.345 (6)C25—C261.341 (8)
N5—C331.333 (6)C25—H250.9300
N5—C431.356 (6)C26—C271.426 (8)
N6—C421.324 (6)C26—H260.9300
N6—C441.358 (6)C27—C281.385 (8)
O1—C11.277 (5)C27—C321.407 (7)
O2—C11.222 (5)C28—C291.367 (9)
O3—C81.260 (5)C28—H280.9300
O4—C81.242 (5)C29—C301.392 (8)
O8—H8B0.8200C29—H290.9300
O8—H8A0.8200C30—H300.9300
O9—H9B0.8200C31—C321.437 (7)
O9—H9A0.8200C33—C341.397 (7)
O14—H14A0.84 (4)C33—H330.9300
O14—H14B0.79 (4)C34—C351.344 (8)
O15—H15A0.88 (4)C34—H340.9300
O15—H15B0.76 (4)C35—C361.398 (8)
O16—H16A0.91 (4)C35—H350.9300
O16—H16B0.95 (4)C36—C431.412 (7)
C1—C21.504 (6)C36—C371.429 (8)
C2—C71.386 (6)C37—C381.325 (8)
C2—C31.389 (6)C37—H370.9300
C3—C41.387 (6)C38—C391.435 (7)
C3—H30.9300C38—H380.9300
C4—C51.388 (6)C39—C401.389 (8)
C4—C81.509 (6)C39—C441.410 (7)
C5—C61.392 (6)C40—C411.366 (8)
C5—H50.9300C40—H400.9300
C6—C71.377 (6)C41—C421.385 (8)
C7—H70.9300C41—H410.9300
C9—C101.394 (8)C42—H420.9300
C9—H90.9300C43—C441.425 (7)
C10—C111.356 (9)
O1—Cu1—O890.75 (15)C14—C13—C12121.1 (6)
O1—Cu1—N1168.72 (16)C14—C13—H13119.5
O8—Cu1—N193.07 (17)C12—C13—H13119.5
O1—Cu1—N293.01 (16)C13—C14—C15121.6 (6)
O8—Cu1—N2173.23 (17)C13—C14—H14119.2
N1—Cu1—N282.21 (17)C15—C14—H14119.2
O1—Cu1—O992.68 (14)C20—C15—C16116.8 (6)
O8—Cu1—O995.31 (16)C20—C15—C14118.1 (6)
N1—Cu1—O997.53 (16)C16—C15—C14125.1 (6)
N2—Cu1—O990.14 (16)C17—C16—C15119.9 (6)
O3—Cu2—N691.55 (15)C17—C16—H16120.0
O3—Cu2—N392.23 (15)C15—C16—H16120.0
N6—Cu2—N3173.72 (16)C16—C17—C18119.2 (6)
O3—Cu2—N5153.08 (15)C16—C17—H17120.4
N6—Cu2—N582.01 (17)C18—C17—H17120.4
N3—Cu2—N596.77 (17)N2—C18—C17122.7 (6)
O3—Cu2—N4110.68 (14)N2—C18—H18118.6
N6—Cu2—N494.24 (17)C17—C18—H18118.6
N3—Cu2—N479.73 (16)N1—C19—C12122.2 (5)
N5—Cu2—N495.90 (16)N1—C19—C20117.3 (5)
O6—S1—O7113.6 (4)C12—C19—C20120.5 (5)
O6—S1—O5112.9 (3)N2—C20—C15123.2 (5)
O7—S1—O5111.9 (4)N2—C20—C19116.2 (4)
O6—S1—C6107.0 (2)C15—C20—C19120.5 (5)
O7—S1—C6106.5 (3)N3—C21—C22123.2 (5)
O5—S1—C6104.0 (2)N3—C21—H21118.4
O12—Cl1—O10117.3 (7)C22—C21—H21118.4
O12—Cl1—O11113.2 (8)C23—C22—C21119.6 (5)
O10—Cl1—O11107.9 (6)C23—C22—H22120.2
O12—Cl1—O13107.8 (8)C21—C22—H22120.2
O10—Cl1—O13106.9 (6)C22—C23—C24119.7 (5)
O11—Cl1—O13102.4 (5)C22—C23—H23120.1
C9—N1—C19118.6 (5)C24—C23—H23120.1
C9—N1—Cu1129.6 (4)C31—C24—C23117.2 (5)
C19—N1—Cu1111.7 (3)C31—C24—C25119.4 (5)
C18—N2—C20118.0 (5)C23—C24—C25123.4 (5)
C18—N2—Cu1129.4 (4)C26—C25—C24121.0 (5)
C20—N2—Cu1112.5 (3)C26—C25—H25119.5
C21—N3—C31117.6 (4)C24—C25—H25119.5
C21—N3—Cu2127.1 (4)C25—C26—C27121.7 (5)
C31—N3—Cu2115.1 (3)C25—C26—H26119.1
C30—N4—C32118.2 (5)C27—C26—H26119.1
C30—N4—Cu2132.0 (4)C28—C27—C32116.7 (5)
C32—N4—Cu2109.8 (3)C28—C27—C26124.5 (5)
C33—N5—C43117.5 (4)C32—C27—C26118.8 (5)
C33—N5—Cu2131.9 (4)C29—C28—C27120.6 (5)
C43—N5—Cu2110.6 (3)C29—C28—H28119.7
C42—N6—C44118.5 (4)C27—C28—H28119.7
C42—N6—Cu2128.0 (3)C28—C29—C30118.4 (6)
C44—N6—Cu2113.1 (3)C28—C29—H29120.8
C1—O1—Cu1108.7 (3)C30—C29—H29120.8
C8—O3—Cu2115.4 (3)N4—C30—C29123.0 (6)
Cu1—O8—H8B109.5N4—C30—H30118.5
Cu1—O8—H8A109.5C29—C30—H30118.5
H8B—O8—H8A139.9N3—C31—C24122.6 (5)
Cu1—O9—H9B109.5N3—C31—C32117.7 (4)
Cu1—O9—H9A109.5C24—C31—C32119.6 (5)
H9B—O9—H9A100.0N4—C32—C27123.0 (5)
H14A—O14—H14B107 (6)N4—C32—C31117.6 (4)
H15A—O15—H15B150 (7)C27—C32—C31119.4 (5)
H16A—O16—H16B93 (5)N5—C33—C34122.2 (5)
O2—C1—O1122.9 (4)N5—C33—H33118.9
O2—C1—C2120.5 (4)C34—C33—H33118.9
O1—C1—C2116.4 (4)C35—C34—C33120.1 (5)
C7—C2—C3119.2 (4)C35—C34—H34119.9
C7—C2—C1119.9 (4)C33—C34—H34119.9
C3—C2—C1120.7 (4)C34—C35—C36120.4 (5)
C4—C3—C2121.0 (4)C34—C35—H35119.8
C4—C3—H3119.5C36—C35—H35119.8
C2—C3—H3119.5C35—C36—C43116.2 (5)
C3—C4—C5119.6 (4)C35—C36—C37126.2 (5)
C3—C4—C8119.8 (4)C43—C36—C37117.6 (5)
C5—C4—C8120.3 (4)C38—C37—C36123.1 (5)
C4—C5—C6119.1 (4)C38—C37—H37118.4
C4—C5—H5120.4C36—C37—H37118.4
C6—C5—H5120.4C37—C38—C39121.3 (5)
C7—C6—C5121.1 (4)C37—C38—H38119.3
C7—C6—S1120.0 (3)C39—C38—H38119.3
C5—C6—S1118.7 (4)C40—C39—C44117.7 (5)
C6—C7—C2119.9 (4)C40—C39—C38125.0 (5)
C6—C7—H7120.0C44—C39—C38117.2 (5)
C2—C7—H7120.0C41—C40—C39119.5 (5)
O4—C8—O3124.8 (4)C41—C40—H40120.3
O4—C8—C4120.3 (4)C39—C40—H40120.3
O3—C8—C4114.8 (4)C40—C41—C42119.7 (5)
N1—C9—C10122.4 (6)C40—C41—H41120.2
N1—C9—H9118.8C42—C41—H41120.2
C10—C9—H9118.8N6—C42—C41122.6 (5)
C11—C10—C9120.0 (6)N6—C42—H42118.7
C11—C10—H10120.0C41—C42—H42118.7
C9—C10—H10120.0N5—C43—C36123.6 (5)
C10—C11—C12119.5 (6)N5—C43—C44117.1 (4)
C10—C11—H11120.3C36—C43—C44119.3 (5)
C12—C11—H11120.3N6—C44—C39121.9 (5)
C19—C12—C11117.3 (6)N6—C44—C43116.7 (4)
C19—C12—C13118.2 (6)C39—C44—C43121.4 (4)
C11—C12—C13124.5 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O16—H16B···O90.95 (4)1.90 (4)2.843 (8)168 (5)
O15—H15B···O13i0.76 (4)2.37 (5)3.101 (10)162 (7)
O15—H15A···O7ii0.88 (4)1.99 (4)2.858 (8)169 (6)
O14—H14B···O1iii0.79 (4)2.11 (5)2.831 (5)151 (6)
O14—H14A···O6iv0.84 (4)1.95 (5)2.765 (6)164 (6)
O9—H9A···O110.822.042.851 (8)171
O9—H9B···O14v0.822.012.793 (7)159
O8—H8A···O4vi0.821.892.643 (5)152
O8—H8B···O5vii0.821.872.603 (5)148
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y+1, z; (iii) x, y, z1; (iv) x, y, z+1; (v) x, y, z+1; (vi) x, y, z+2; (vii) x+1, y, z.
 

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